(git:34ef472)
cp_control_utils.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief Utilities to set up the control types
10 ! **************************************************************************************************
11 MODULE cp_control_utils
12  USE bibliography, ONLY: &
13  andreussi2012, dewar1977, dewar1985, elstner1998, fattebert2002, grimme2017, hu2007, &
14  krack2000, lippert1997, lippert1999, porezag1995, repasky2002, rocha2006, schenter2008, &
15  seifert1996, souza2002, stengel2009, stewart1989, stewart2007, thiel1992, umari2002, &
16  vanvoorhis2015, vandevondele2005a, vandevondele2005b, yin2017, zhechkov2005, cite_reference
17  USE cp_control_types, ONLY: &
18  admm_control_create, admm_control_type, ddapc_control_create, ddapc_restraint_type, &
19  dft_control_create, dft_control_type, efield_type, expot_control_create, &
20  maxwell_control_create, qs_control_type, tddfpt2_control_type, tddfpt_control_create, &
21  tddfpt_control_type, xtb_control_type
22  USE cp_files, ONLY: close_file,&
23  open_file
24  USE cp_log_handling, ONLY: cp_get_default_logger,&
25  cp_logger_type
26  USE cp_output_handling, ONLY: cp_print_key_finished_output,&
27  cp_print_key_unit_nr
28  USE cp_units, ONLY: cp_unit_from_cp2k,&
29  cp_unit_to_cp2k
30  USE force_fields_input, ONLY: read_gp_section
31  USE input_constants, ONLY: &
32  admm1_type, admm2_type, admmp_type, admmq_type, admms_type, constant_env, custom_env, &
33  do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
34  do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
35  do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
36  do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
37  do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
38  do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
39  do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
40  do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
41  do_admm_purify_none, do_admm_purify_none_dm, do_ddapc_constraint, do_ddapc_restraint, &
42  do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
43  do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
44  do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
45  do_method_rm1, do_method_xtb, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, &
46  do_pwgrid_spherical, do_s2_constraint, do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, &
47  do_se_is_slater, do_se_lr_ewald, do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, &
48  gapw_1c_large, gapw_1c_medium, gapw_1c_orb, gapw_1c_small, gapw_1c_very_large, &
49  gaussian_env, no_admm_type, numerical, ramp_env, real_time_propagation, sccs_andreussi, &
50  sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, sccs_derivative_fft, &
51  sccs_fattebert_gygi, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, &
52  sic_mauri_us, sic_none, slater, tddfpt_dipole_length, tddfpt_excitations, &
53  tddfpt_kernel_stda, use_mom_ref_user
54  USE input_cp2k_check, ONLY: xc_functionals_expand
55  USE input_cp2k_dft, ONLY: create_dft_section
56  USE input_enumeration_types, ONLY: enum_i2c,&
57  enumeration_type
58  USE input_keyword_types, ONLY: keyword_get,&
59  keyword_type
60  USE input_section_types, ONLY: &
61  section_get_ival, section_get_keyword, section_release, section_type, section_vals_get, &
62  section_vals_get_subs_vals, section_vals_type, section_vals_val_get, section_vals_val_set
63  USE kinds, ONLY: default_path_length,&
64  default_string_length,&
65  dp
66  USE mathconstants, ONLY: fourpi
67  USE pair_potential_types, ONLY: pair_potential_reallocate
68  USE periodic_table, ONLY: get_ptable_info
69  USE qs_cdft_utils, ONLY: read_cdft_control_section
70  USE string_utilities, ONLY: uppercase
71  USE util, ONLY: sort
72  USE xc, ONLY: xc_uses_kinetic_energy_density,&
73  xc_uses_norm_drho
74  USE xc_input_constants, ONLY: xc_deriv_collocate
75  USE xc_write_output, ONLY: xc_write
76 #include "./base/base_uses.f90"
77 
78  IMPLICIT NONE
79 
80  PRIVATE
81 
82  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_utils'
83 
84  PUBLIC :: read_dft_control, &
85  read_mgrid_section, &
86  read_qs_section, &
87  read_tddfpt_control, &
88  read_tddfpt2_control, &
89  write_dft_control, &
90  write_qs_control, &
91  write_admm_control, &
92  read_ddapc_section
93 CONTAINS
94 
95 ! **************************************************************************************************
96 !> \brief ...
97 !> \param dft_control ...
98 !> \param dft_section ...
99 ! **************************************************************************************************
100  SUBROUTINE read_dft_control(dft_control, dft_section)
101  TYPE(dft_control_type), POINTER :: dft_control
102  TYPE(section_vals_type), POINTER :: dft_section
103 
104  CHARACTER(len=default_path_length) :: basis_set_file_name, potential_file_name
105  CHARACTER(LEN=default_string_length), &
106  DIMENSION(:), POINTER :: tmpstringlist
107  INTEGER :: admmtype, excitations, irep, isize, &
108  method_id, nrep, xc_deriv_method_id
109  LOGICAL :: do_ot, do_rtp, exopt1, exopt2, exopt3, &
110  explicit, is_present, l_param, not_se, &
111  was_present
112  REAL(kind=dp) :: density_cut, gradient_cut, tau_cut
113  REAL(kind=dp), DIMENSION(:), POINTER :: pol
114  TYPE(cp_logger_type), POINTER :: logger
115  TYPE(section_vals_type), POINTER :: maxwell_section, sccs_section, &
116  scf_section, tmp_section, &
117  xc_fun_section, xc_section
118 
119  was_present = .false.
120 
121  logger => cp_get_default_logger()
122 
123  NULLIFY (tmp_section, xc_fun_section, xc_section)
124  ALLOCATE (dft_control)
125  CALL dft_control_create(dft_control)
126  ! determine wheather this is a semiempirical or DFTB run
127  ! --> (no XC section needs to be provided)
128  not_se = .true.
129  CALL section_vals_val_get(dft_section, "QS%METHOD", i_val=method_id)
130  SELECT CASE (method_id)
131  CASE (do_method_dftb, do_method_xtb, do_method_mndo, do_method_am1, do_method_pm3, do_method_pnnl, &
132  do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_mndod)
133  not_se = .false.
134  END SELECT
135  ! Check for XC section and XC_FUNCTIONAL section
136  xc_section => section_vals_get_subs_vals(dft_section, "XC")
137  CALL section_vals_get(xc_section, explicit=is_present)
138  IF (.NOT. is_present .AND. not_se) THEN
139  cpabort("XC section missing.")
140  END IF
141  IF (is_present) THEN
142  CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
143  CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
144  CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
145  ! Perform numerical stability checks and possibly correct the issues
146  IF (density_cut <= epsilon(0.0_dp)*100.0_dp) &
147  CALL cp_warn(__location__, &
148  "DENSITY_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
149  "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
150  density_cut = max(epsilon(0.0_dp)*100.0_dp, density_cut)
151  IF (gradient_cut <= epsilon(0.0_dp)*100.0_dp) &
152  CALL cp_warn(__location__, &
153  "GRADIENT_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
154  "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
155  gradient_cut = max(epsilon(0.0_dp)*100.0_dp, gradient_cut)
156  IF (tau_cut <= epsilon(0.0_dp)*100.0_dp) &
157  CALL cp_warn(__location__, &
158  "TAU_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
159  "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
160  tau_cut = max(epsilon(0.0_dp)*100.0_dp, tau_cut)
161  CALL section_vals_val_set(xc_section, "density_cutoff", r_val=density_cut)
162  CALL section_vals_val_set(xc_section, "gradient_cutoff", r_val=gradient_cut)
163  CALL section_vals_val_set(xc_section, "tau_cutoff", r_val=tau_cut)
164  END IF
165  xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
166  CALL section_vals_get(xc_fun_section, explicit=is_present)
167  IF (.NOT. is_present .AND. not_se) THEN
168  cpabort("XC_FUNCTIONAL section missing.")
169  END IF
170  scf_section => section_vals_get_subs_vals(dft_section, "SCF")
171  CALL section_vals_val_get(dft_section, "UKS", l_val=dft_control%uks)
172  CALL section_vals_val_get(dft_section, "ROKS", l_val=dft_control%roks)
173  IF (dft_control%uks .OR. dft_control%roks) THEN
174  dft_control%nspins = 2
175  ELSE
176  dft_control%nspins = 1
177  END IF
178 
179  dft_control%lsd = (dft_control%nspins > 1)
180  dft_control%use_kinetic_energy_density = xc_uses_kinetic_energy_density(xc_fun_section, dft_control%lsd)
181 
182  xc_deriv_method_id = section_get_ival(xc_section, "XC_GRID%XC_DERIV")
183  dft_control%drho_by_collocation = (xc_uses_norm_drho(xc_fun_section, dft_control%lsd) &
184  .AND. (xc_deriv_method_id == xc_deriv_collocate))
185  IF (dft_control%drho_by_collocation) THEN
186  cpabort("derivatives by collocation not implemented")
187  END IF
188 
189  ! Automatic auxiliary basis set generation
190  CALL section_vals_val_get(dft_section, "AUTO_BASIS", n_rep_val=nrep)
191  DO irep = 1, nrep
192  CALL section_vals_val_get(dft_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
193  IF (SIZE(tmpstringlist) == 2) THEN
194  CALL uppercase(tmpstringlist(2))
195  SELECT CASE (tmpstringlist(2))
196  CASE ("X")
197  isize = -1
198  CASE ("SMALL")
199  isize = 0
200  CASE ("MEDIUM")
201  isize = 1
202  CASE ("LARGE")
203  isize = 2
204  CASE ("HUGE")
205  isize = 3
206  CASE DEFAULT
207  cpwarn("Unknown basis size in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
208  END SELECT
209  !
210  SELECT CASE (tmpstringlist(1))
211  CASE ("X")
212  CASE ("RI_AUX")
213  dft_control%auto_basis_ri_aux = isize
214  CASE ("AUX_FIT")
215  dft_control%auto_basis_aux_fit = isize
216  CASE ("LRI_AUX")
217  dft_control%auto_basis_lri_aux = isize
218  CASE ("P_LRI_AUX")
219  dft_control%auto_basis_p_lri_aux = isize
220  CASE ("RI_HXC")
221  dft_control%auto_basis_ri_hxc = isize
222  CASE ("RI_XAS")
223  dft_control%auto_basis_ri_xas = isize
224  CASE ("RI_HFX")
225  dft_control%auto_basis_ri_hfx = isize
226  CASE DEFAULT
227  cpwarn("Unknown basis type in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
228  END SELECT
229  ELSE
230  CALL cp_abort(__location__, &
231  "AUTO_BASIS keyword in &DFT section has a wrong number of arguments.")
232  END IF
233  END DO
234 
235  !! check if we do wavefunction fitting
236  tmp_section => section_vals_get_subs_vals(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD")
237  CALL section_vals_get(tmp_section, explicit=is_present)
238  dft_control%do_admm = is_present
239  dft_control%do_admm_mo = .false.
240  dft_control%do_admm_dm = .false.
241  IF (is_present) THEN
242  do_ot = .false.
243  CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=do_ot)
244  CALL admm_control_create(dft_control%admm_control)
245 
246  CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_TYPE", i_val=admmtype)
247  CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", explicit=exopt1)
248  CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", explicit=exopt2)
249  CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", explicit=exopt3)
250  dft_control%admm_control%admm_type = admmtype
251  SELECT CASE (admmtype)
252  CASE (no_admm_type)
253  CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
254  dft_control%admm_control%purification_method = method_id
255  CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", i_val=method_id)
256  dft_control%admm_control%method = method_id
257  CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", i_val=method_id)
258  dft_control%admm_control%scaling_model = method_id
259  CASE (admm1_type)
260  ! METHOD BASIS_PROJECTION
261  ! ADMM_PURIFICATION_METHOD choose
262  ! EXCH_SCALING_MODEL NONE
263  CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
264  dft_control%admm_control%purification_method = method_id
265  dft_control%admm_control%method = do_admm_basis_projection
266  dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
267  CASE (admm2_type)
268  ! METHOD BASIS_PROJECTION
269  ! ADMM_PURIFICATION_METHOD NONE
270  ! EXCH_SCALING_MODEL NONE
271  dft_control%admm_control%purification_method = do_admm_purify_none
272  dft_control%admm_control%method = do_admm_basis_projection
273  dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
274  CASE (admms_type)
275  ! ADMM_PURIFICATION_METHOD NONE
276  ! METHOD CHARGE_CONSTRAINED_PROJECTION
277  ! EXCH_SCALING_MODEL MERLOT
278  dft_control%admm_control%purification_method = do_admm_purify_none
279  dft_control%admm_control%method = do_admm_charge_constrained_projection
280  dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
281  CASE (admmp_type)
282  ! ADMM_PURIFICATION_METHOD NONE
283  ! METHOD BASIS_PROJECTION
284  ! EXCH_SCALING_MODEL MERLOT
285  dft_control%admm_control%purification_method = do_admm_purify_none
286  dft_control%admm_control%method = do_admm_basis_projection
287  dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
288  CASE (admmq_type)
289  ! ADMM_PURIFICATION_METHOD NONE
290  ! METHOD CHARGE_CONSTRAINED_PROJECTION
291  ! EXCH_SCALING_MODEL NONE
292  dft_control%admm_control%purification_method = do_admm_purify_none
293  dft_control%admm_control%method = do_admm_charge_constrained_projection
294  dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
295  CASE DEFAULT
296  CALL cp_abort(__location__, &
297  "ADMM_TYPE keyword in &AUXILIARY_DENSITY_MATRIX_METHOD section has a wrong value.")
298  END SELECT
299 
300  CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EPS_FILTER", &
301  r_val=dft_control%admm_control%eps_filter)
302 
303  CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_CORRECTION_FUNC", i_val=method_id)
304  dft_control%admm_control%aux_exch_func = method_id
305 
306  ! parameters for X functional
307  dft_control%admm_control%aux_exch_func_param = .false.
308  CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A1", explicit=explicit, &
309  r_val=dft_control%admm_control%aux_x_param(1))
310  IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
311  CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A2", explicit=explicit, &
312  r_val=dft_control%admm_control%aux_x_param(2))
313  IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
314  CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_GAMMA", explicit=explicit, &
315  r_val=dft_control%admm_control%aux_x_param(3))
316  IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
317 
318  CALL read_admm_block_list(dft_control%admm_control, dft_section)
319 
320  ! check for double assignments
321  SELECT CASE (admmtype)
322  CASE (admm2_type)
323  IF (exopt2) CALL cp_warn(__location__, &
324  "Value of ADMM_PURIFICATION_METHOD keyword will be overwritten with ADMM_TYPE selections.")
325  IF (exopt3) CALL cp_warn(__location__, &
326  "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
327  CASE (admm1_type, admms_type, admmp_type, admmq_type)
328  IF (exopt1) CALL cp_warn(__location__, &
329  "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
330  IF (exopt2) CALL cp_warn(__location__, &
331  "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
332  IF (exopt3) CALL cp_warn(__location__, &
333  "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
334  END SELECT
335 
336  ! In the case of charge-constrained projection (e.g. according to Merlot),
337  ! there is no purification needed and hence, do_admm_purify_none has to be set.
338 
339  IF ((dft_control%admm_control%method == do_admm_blocking_purify_full .OR. &
340  dft_control%admm_control%method == do_admm_blocked_projection) &
341  .AND. dft_control%admm_control%scaling_model == do_admm_exch_scaling_merlot) THEN
342  cpabort("ADMM: Blocking and Merlot scaling are mutually exclusive.")
343  END IF
344 
345  IF (dft_control%admm_control%method == do_admm_charge_constrained_projection .AND. &
346  dft_control%admm_control%purification_method /= do_admm_purify_none) THEN
347  CALL cp_abort(__location__, &
348  "ADMM: In the case of METHOD=CHARGE_CONSTRAINED_PROJECTION, "// &
349  "ADMM_PURIFICATION_METHOD=NONE has to be set.")
350  END IF
351 
352  IF (dft_control%admm_control%purification_method == do_admm_purify_mo_diag .OR. &
353  dft_control%admm_control%purification_method == do_admm_purify_mo_no_diag) THEN
354  IF (dft_control%admm_control%method /= do_admm_basis_projection) &
355  cpabort("ADMM: Chosen purification requires BASIS_PROJECTION")
356 
357  IF (.NOT. do_ot) cpabort("ADMM: MO-based purification requires OT.")
358  END IF
359 
360  IF (dft_control%admm_control%purification_method == do_admm_purify_none_dm .OR. &
361  dft_control%admm_control%purification_method == do_admm_purify_mcweeny) THEN
362  dft_control%do_admm_dm = .true.
363  ELSE
364  dft_control%do_admm_mo = .true.
365  END IF
366  END IF
367 
368  ! Set restricted to true, if both OT and ROKS are requested
369  !MK in principle dft_control%restricted could be dropped completely like the
370  !MK input key by using only dft_control%roks now
371  CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=l_param)
372  dft_control%restricted = (dft_control%roks .AND. l_param)
373 
374  CALL section_vals_val_get(dft_section, "CHARGE", i_val=dft_control%charge)
375  CALL section_vals_val_get(dft_section, "MULTIPLICITY", i_val=dft_control%multiplicity)
376  CALL section_vals_val_get(dft_section, "RELAX_MULTIPLICITY", r_val=dft_control%relax_multiplicity)
377  IF (dft_control%relax_multiplicity > 0.0_dp) THEN
378  IF (.NOT. dft_control%uks) &
379  CALL cp_abort(__location__, "The option RELAX_MULTIPLICITY is only valid for "// &
380  "unrestricted Kohn-Sham (UKS) calculations")
381  END IF
382 
383  ! check for the presence of the low spin roks section
384  tmp_section => section_vals_get_subs_vals(dft_section, "LOW_SPIN_ROKS")
385  CALL section_vals_get(tmp_section, explicit=dft_control%low_spin_roks)
386 
387  dft_control%sic_method_id = sic_none
388  dft_control%sic_scaling_a = 1.0_dp
389  dft_control%sic_scaling_b = 1.0_dp
390 
391  ! DFT+U
392  dft_control%dft_plus_u = .false.
393  CALL section_vals_val_get(dft_section, "PLUS_U_METHOD", i_val=method_id)
394  dft_control%plus_u_method_id = method_id
395 
396  ! Smearing in use
397  dft_control%smear = .false.
398 
399  ! Surface dipole correction
400  dft_control%correct_surf_dip = .false.
401  CALL section_vals_val_get(dft_section, "SURFACE_DIPOLE_CORRECTION", l_val=dft_control%correct_surf_dip)
402  CALL section_vals_val_get(dft_section, "SURF_DIP_DIR", i_val=dft_control%dir_surf_dip)
403  dft_control%pos_dir_surf_dip = -1.0_dp
404  CALL section_vals_val_get(dft_section, "SURF_DIP_POS", r_val=dft_control%pos_dir_surf_dip)
405  ! another logical variable, surf_dip_correct_switch, is introduced for
406  ! implementation of "SURF_DIP_SWITCH" [SGh]
407  dft_control%switch_surf_dip = .false.
408  dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
409  CALL section_vals_val_get(dft_section, "SURF_DIP_SWITCH", l_val=dft_control%switch_surf_dip)
410  dft_control%correct_el_density_dip = .false.
411  CALL section_vals_val_get(dft_section, "CORE_CORR_DIP", l_val=dft_control%correct_el_density_dip)
412  IF (dft_control%correct_el_density_dip) THEN
413  IF (dft_control%correct_surf_dip) THEN
414  ! Do nothing, move on
415  ELSE
416  dft_control%correct_el_density_dip = .false.
417  cpwarn("CORE_CORR_DIP keyword is activated only if SURFACE_DIPOLE_CORRECTION is TRUE")
418  END IF
419  END IF
420 
421  CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
422  c_val=basis_set_file_name)
423  CALL section_vals_val_get(dft_section, "POTENTIAL_FILE_NAME", &
424  c_val=potential_file_name)
425 
426  ! Read the input section
427  tmp_section => section_vals_get_subs_vals(dft_section, "sic")
428  CALL section_vals_val_get(tmp_section, "SIC_METHOD", &
429  i_val=dft_control%sic_method_id)
430  CALL section_vals_val_get(tmp_section, "ORBITAL_SET", &
431  i_val=dft_control%sic_list_id)
432  CALL section_vals_val_get(tmp_section, "SIC_SCALING_A", &
433  r_val=dft_control%sic_scaling_a)
434  CALL section_vals_val_get(tmp_section, "SIC_SCALING_B", &
435  r_val=dft_control%sic_scaling_b)
436 
437  ! Determine if this is a TDDFPT run
438  CALL section_vals_val_get(dft_section, "EXCITATIONS", i_val=excitations)
439  dft_control%do_tddfpt_calculation = (excitations == tddfpt_excitations)
440  IF (dft_control%do_tddfpt_calculation) THEN
441  CALL tddfpt_control_create(dft_control%tddfpt_control)
442  END IF
443 
444  do_rtp = .false.
445  tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION")
446  CALL section_vals_get(tmp_section, explicit=is_present)
447  IF (is_present) THEN
448  CALL read_rtp_section(dft_control, tmp_section)
449  do_rtp = .true.
450  END IF
451 
452  ! Read the input section
453  tmp_section => section_vals_get_subs_vals(dft_section, "XAS")
454  CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_calculation)
455  IF (dft_control%do_xas_calculation) THEN
456  ! Override with section parameter
457  CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
458  l_val=dft_control%do_xas_calculation)
459  END IF
460 
461  tmp_section => section_vals_get_subs_vals(dft_section, "XAS_TDP")
462  CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_tdp_calculation)
463  IF (dft_control%do_xas_tdp_calculation) THEN
464  ! Override with section parameter
465  CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
466  l_val=dft_control%do_xas_tdp_calculation)
467  END IF
468 
469  ! Read the finite field input section
470  dft_control%apply_efield = .false.
471  dft_control%apply_efield_field = .false. !this is for RTP
472  dft_control%apply_vector_potential = .false. !this is for RTP
473  tmp_section => section_vals_get_subs_vals(dft_section, "EFIELD")
474  CALL section_vals_get(tmp_section, n_repetition=nrep, explicit=is_present)
475  IF (is_present) THEN
476  ALLOCATE (dft_control%efield_fields(nrep))
477  CALL read_efield_sections(dft_control, tmp_section)
478  IF (do_rtp) THEN
479  IF (.NOT. dft_control%rtp_control%velocity_gauge) THEN
480  dft_control%apply_efield_field = .true.
481  ELSE
482  dft_control%apply_vector_potential = .true.
483  ! Use this input value of vector potential to (re)start RTP
484  dft_control%rtp_control%vec_pot = dft_control%efield_fields(1)%efield%vec_pot_initial
485  END IF
486  ELSE
487  dft_control%apply_efield = .true.
488  cpassert(nrep == 1)
489  END IF
490  END IF
491 
492  ! Read the finite field input section for periodic fields
493  tmp_section => section_vals_get_subs_vals(dft_section, "PERIODIC_EFIELD")
494  CALL section_vals_get(tmp_section, explicit=dft_control%apply_period_efield)
495  IF (dft_control%apply_period_efield) THEN
496  ALLOCATE (dft_control%period_efield)
497  CALL section_vals_val_get(tmp_section, "POLARISATION", r_vals=pol)
498  dft_control%period_efield%polarisation(1:3) = pol(1:3)
499  CALL section_vals_val_get(tmp_section, "D_FILTER", r_vals=pol)
500  dft_control%period_efield%d_filter(1:3) = pol(1:3)
501  CALL section_vals_val_get(tmp_section, "INTENSITY", &
502  r_val=dft_control%period_efield%strength)
503  dft_control%period_efield%displacement_field = .false.
504  CALL section_vals_val_get(tmp_section, "DISPLACEMENT_FIELD", &
505  l_val=dft_control%period_efield%displacement_field)
506  ! periodic fields don't work with RTP
507  cpassert(.NOT. do_rtp)
508  IF (dft_control%period_efield%displacement_field) THEN
509  CALL cite_reference(stengel2009)
510  ELSE
511  CALL cite_reference(souza2002)
512  CALL cite_reference(umari2002)
513  END IF
514  END IF
515 
516  ! Read the external potential input section
517  tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_POTENTIAL")
518  CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_potential)
519  IF (dft_control%apply_external_potential) THEN
520  CALL expot_control_create(dft_control%expot_control)
521  CALL section_vals_val_get(tmp_section, "READ_FROM_CUBE", &
522  l_val=dft_control%expot_control%read_from_cube)
523  CALL section_vals_val_get(tmp_section, "STATIC", &
524  l_val=dft_control%expot_control%static)
525  CALL section_vals_val_get(tmp_section, "SCALING_FACTOR", &
526  r_val=dft_control%expot_control%scaling_factor)
527  ! External potential using Maxwell equation
528  maxwell_section => section_vals_get_subs_vals(tmp_section, "MAXWELL")
529  CALL section_vals_get(maxwell_section, explicit=is_present)
530  IF (is_present) THEN
531  dft_control%expot_control%maxwell_solver = .true.
532  CALL maxwell_control_create(dft_control%maxwell_control)
533  ! read the input values from Maxwell section
534  CALL section_vals_val_get(maxwell_section, "TEST_REAL", &
535  r_val=dft_control%maxwell_control%real_test)
536  CALL section_vals_val_get(maxwell_section, "TEST_INTEGER", &
537  i_val=dft_control%maxwell_control%int_test)
538  CALL section_vals_val_get(maxwell_section, "TEST_LOGICAL", &
539  l_val=dft_control%maxwell_control%log_test)
540  ELSE
541  dft_control%expot_control%maxwell_solver = .false.
542  END IF
543  END IF
544 
545  ! Read the SCCS input section if present
546  sccs_section => section_vals_get_subs_vals(dft_section, "SCCS")
547  CALL section_vals_get(sccs_section, explicit=is_present)
548  IF (is_present) THEN
549  ! Check section parameter if SCCS is activated
550  CALL section_vals_val_get(sccs_section, "_SECTION_PARAMETERS_", &
551  l_val=dft_control%do_sccs)
552  IF (dft_control%do_sccs) THEN
553  ALLOCATE (dft_control%sccs_control)
554  CALL section_vals_val_get(sccs_section, "RELATIVE_PERMITTIVITY", &
555  r_val=dft_control%sccs_control%epsilon_solvent)
556  CALL section_vals_val_get(sccs_section, "ALPHA", &
557  r_val=dft_control%sccs_control%alpha_solvent)
558  CALL section_vals_val_get(sccs_section, "BETA", &
559  r_val=dft_control%sccs_control%beta_solvent)
560  CALL section_vals_val_get(sccs_section, "DELTA_RHO", &
561  r_val=dft_control%sccs_control%delta_rho)
562  CALL section_vals_val_get(sccs_section, "DERIVATIVE_METHOD", &
563  i_val=dft_control%sccs_control%derivative_method)
564  CALL section_vals_val_get(sccs_section, "METHOD", &
565  i_val=dft_control%sccs_control%method_id)
566  CALL section_vals_val_get(sccs_section, "EPS_SCCS", &
567  r_val=dft_control%sccs_control%eps_sccs)
568  CALL section_vals_val_get(sccs_section, "EPS_SCF", &
569  r_val=dft_control%sccs_control%eps_scf)
570  CALL section_vals_val_get(sccs_section, "GAMMA", &
571  r_val=dft_control%sccs_control%gamma_solvent)
572  CALL section_vals_val_get(sccs_section, "MAX_ITER", &
573  i_val=dft_control%sccs_control%max_iter)
574  CALL section_vals_val_get(sccs_section, "MIXING", &
575  r_val=dft_control%sccs_control%mixing)
576  SELECT CASE (dft_control%sccs_control%method_id)
577  CASE (sccs_andreussi)
578  tmp_section => section_vals_get_subs_vals(sccs_section, "ANDREUSSI")
579  CALL section_vals_val_get(tmp_section, "RHO_MAX", &
580  r_val=dft_control%sccs_control%rho_max)
581  CALL section_vals_val_get(tmp_section, "RHO_MIN", &
582  r_val=dft_control%sccs_control%rho_min)
583  IF (dft_control%sccs_control%rho_max < dft_control%sccs_control%rho_min) THEN
584  CALL cp_abort(__location__, &
585  "The SCCS parameter RHO_MAX is smaller than RHO_MIN. "// &
586  "Please, check your input!")
587  END IF
588  CALL cite_reference(andreussi2012)
589  CASE (sccs_fattebert_gygi)
590  tmp_section => section_vals_get_subs_vals(sccs_section, "FATTEBERT-GYGI")
591  CALL section_vals_val_get(tmp_section, "BETA", &
592  r_val=dft_control%sccs_control%beta)
593  IF (dft_control%sccs_control%beta < 0.5_dp) THEN
594  CALL cp_abort(__location__, &
595  "A value smaller than 0.5 for the SCCS parameter beta "// &
596  "causes numerical problems. Please, check your input!")
597  END IF
598  CALL section_vals_val_get(tmp_section, "RHO_ZERO", &
599  r_val=dft_control%sccs_control%rho_zero)
600  CALL cite_reference(fattebert2002)
601  CASE DEFAULT
602  cpabort("Invalid SCCS model specified. Please, check your input!")
603  END SELECT
604  CALL cite_reference(yin2017)
605  END IF
606  END IF
607 
608  ! ZMP added input sections
609  ! Read the external density input section
610  tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_DENSITY")
611  CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_density)
612 
613  ! Read the external vxc input section
614  tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_VXC")
615  CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_vxc)
616 
617  END SUBROUTINE read_dft_control
618 
619 ! **************************************************************************************************
620 !> \brief ...
621 !> \param qs_control ...
622 !> \param dft_section ...
623 ! **************************************************************************************************
624  SUBROUTINE read_mgrid_section(qs_control, dft_section)
625 
626  TYPE(qs_control_type), INTENT(INOUT) :: qs_control
627  TYPE(section_vals_type), POINTER :: dft_section
628 
629  CHARACTER(len=*), PARAMETER :: routinen = 'read_mgrid_section'
630 
631  INTEGER :: handle, igrid_level, ngrid_level
632  LOGICAL :: explicit, multigrid_set
633  REAL(dp) :: cutoff
634  REAL(dp), DIMENSION(:), POINTER :: cutofflist
635  TYPE(section_vals_type), POINTER :: mgrid_section
636 
637  CALL timeset(routinen, handle)
638 
639  NULLIFY (mgrid_section, cutofflist)
640  mgrid_section => section_vals_get_subs_vals(dft_section, "MGRID")
641 
642  CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=ngrid_level)
643  CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set)
644  CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=cutoff)
645  CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", r_val=qs_control%progression_factor)
646  CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=qs_control%commensurate_mgrids)
647  CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=qs_control%realspace_mgrids)
648  CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=qs_control%relative_cutoff)
649  CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
650  l_val=qs_control%skip_load_balance_distributed)
651 
652  ! For SE and DFTB possibly override with new defaults
653  IF (qs_control%semi_empirical .OR. qs_control%dftb .OR. qs_control%xtb) THEN
654  ngrid_level = 1
655  multigrid_set = .false.
656  ! Override default cutoff value unless user specified an explicit argument..
657  CALL section_vals_val_get(mgrid_section, "CUTOFF", explicit=explicit, r_val=cutoff)
658  IF (.NOT. explicit) cutoff = 1.0_dp
659  END IF
660 
661  ALLOCATE (qs_control%e_cutoff(ngrid_level))
662  qs_control%cutoff = cutoff
663 
664  IF (multigrid_set) THEN
665  ! Read the values from input
666  IF (qs_control%commensurate_mgrids) THEN
667  cpabort("Do not specify cutoffs for the commensurate grids (NYI)")
668  END IF
669 
670  CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=cutofflist)
671  IF (ASSOCIATED(cutofflist)) THEN
672  IF (SIZE(cutofflist, 1) /= ngrid_level) THEN
673  cpabort("Number of multi-grids requested and number of cutoff values do not match")
674  END IF
675  DO igrid_level = 1, ngrid_level
676  qs_control%e_cutoff(igrid_level) = cutofflist(igrid_level)
677  END DO
678  END IF
679  ! set cutoff to smallest value in multgrid available with >= cutoff
680  DO igrid_level = ngrid_level, 1, -1
681  IF (qs_control%cutoff <= qs_control%e_cutoff(igrid_level)) THEN
682  qs_control%cutoff = qs_control%e_cutoff(igrid_level)
683  EXIT
684  END IF
685  ! set largest grid value to cutoff
686  IF (igrid_level == 1) THEN
687  qs_control%cutoff = qs_control%e_cutoff(1)
688  END IF
689  END DO
690  ELSE
691  IF (qs_control%commensurate_mgrids) qs_control%progression_factor = 4.0_dp
692  qs_control%e_cutoff(1) = qs_control%cutoff
693  DO igrid_level = 2, ngrid_level
694  qs_control%e_cutoff(igrid_level) = qs_control%e_cutoff(igrid_level - 1)/ &
695  qs_control%progression_factor
696  END DO
697  END IF
698  ! check that multigrids are ordered
699  DO igrid_level = 2, ngrid_level
700  IF (qs_control%e_cutoff(igrid_level) > qs_control%e_cutoff(igrid_level - 1)) THEN
701  cpabort("The cutoff values for the multi-grids are not ordered from large to small")
702  ELSE IF (qs_control%e_cutoff(igrid_level) == qs_control%e_cutoff(igrid_level - 1)) THEN
703  cpabort("The same cutoff value was specified for two multi-grids")
704  END IF
705  END DO
706  CALL timestop(handle)
707  END SUBROUTINE read_mgrid_section
708 
709 ! **************************************************************************************************
710 !> \brief ...
711 !> \param qs_control ...
712 !> \param qs_section ...
713 ! **************************************************************************************************
714  SUBROUTINE read_qs_section(qs_control, qs_section)
715 
716  TYPE(qs_control_type), INTENT(INOUT) :: qs_control
717  TYPE(section_vals_type), POINTER :: qs_section
718 
719  CHARACTER(len=*), PARAMETER :: routinen = 'read_qs_section'
720 
721  CHARACTER(LEN=default_string_length), &
722  DIMENSION(:), POINTER :: clist
723  INTEGER :: handle, itmp, j, jj, k, n_rep, n_var, &
724  ngauss, ngp, nrep
725  INTEGER, DIMENSION(:), POINTER :: tmplist
726  LOGICAL :: explicit, was_present
727  REAL(dp) :: tmp, tmpsqrt, value
728  REAL(dp), POINTER :: scal(:)
729  TYPE(section_vals_type), POINTER :: cdft_control_section, ddapc_restraint_section, &
730  dftb_parameter, dftb_section, genpot_section, lri_optbas_section, mull_section, &
731  nonbonded_section, s2_restraint_section, se_section, xtb_parameter, xtb_section
732 
733  CALL timeset(routinen, handle)
734 
735  was_present = .false.
736  NULLIFY (mull_section, ddapc_restraint_section, s2_restraint_section, &
737  se_section, dftb_section, xtb_section, dftb_parameter, xtb_parameter, lri_optbas_section, &
738  cdft_control_section, genpot_section)
739 
740  mull_section => section_vals_get_subs_vals(qs_section, "MULLIKEN_RESTRAINT")
741  ddapc_restraint_section => section_vals_get_subs_vals(qs_section, "DDAPC_RESTRAINT")
742  s2_restraint_section => section_vals_get_subs_vals(qs_section, "S2_RESTRAINT")
743  se_section => section_vals_get_subs_vals(qs_section, "SE")
744  dftb_section => section_vals_get_subs_vals(qs_section, "DFTB")
745  xtb_section => section_vals_get_subs_vals(qs_section, "xTB")
746  dftb_parameter => section_vals_get_subs_vals(dftb_section, "PARAMETER")
747  xtb_parameter => section_vals_get_subs_vals(xtb_section, "PARAMETER")
748  lri_optbas_section => section_vals_get_subs_vals(qs_section, "OPTIMIZE_LRI_BASIS")
749  cdft_control_section => section_vals_get_subs_vals(qs_section, "CDFT")
750  nonbonded_section => section_vals_get_subs_vals(xtb_section, "NONBONDED")
751  genpot_section => section_vals_get_subs_vals(nonbonded_section, "GENPOT")
752 
753  ! Setup all defaults values and overwrite input parameters
754  ! EPS_DEFAULT should set the target accuracy in the total energy (~per electron) or a closely related value
755  CALL section_vals_val_get(qs_section, "EPS_DEFAULT", r_val=value)
756  tmpsqrt = sqrt(value) ! a trick to work around a NAG 5.1 optimizer bug
757 
758  ! random choice ?
759  qs_control%eps_core_charge = value/100.0_dp
760  ! correct if all Gaussians would have the same radius (overlap will be smaller than eps_pgf_orb**2).
761  ! Can be significantly in error if not... requires fully new screening/pairlist procedures
762  qs_control%eps_pgf_orb = tmpsqrt
763  qs_control%eps_kg_orb = qs_control%eps_pgf_orb
764  ! consistent since also a kind of overlap
765  qs_control%eps_ppnl = qs_control%eps_pgf_orb/100.0_dp
766  ! accuracy is basically set by the overlap, this sets an empirical shift
767  qs_control%eps_ppl = 1.0e-2_dp
768  !
769  qs_control%gapw_control%eps_cpc = value
770  ! expexted error in the density
771  qs_control%eps_rho_gspace = value
772  qs_control%eps_rho_rspace = value
773  ! error in the gradient, can be the sqrt of the error in the energy, ignored if map_consistent
774  qs_control%eps_gvg_rspace = tmpsqrt
775  !
776  CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", n_rep_val=n_rep)
777  IF (n_rep /= 0) THEN
778  CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", r_val=qs_control%eps_core_charge)
779  END IF
780  CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", n_rep_val=n_rep)
781  IF (n_rep /= 0) THEN
782  CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", r_val=qs_control%eps_gvg_rspace)
783  END IF
784  CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", n_rep_val=n_rep)
785  IF (n_rep /= 0) THEN
786  CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", r_val=qs_control%eps_pgf_orb)
787  END IF
788  CALL section_vals_val_get(qs_section, "EPS_KG_ORB", n_rep_val=n_rep)
789  IF (n_rep /= 0) THEN
790  CALL section_vals_val_get(qs_section, "EPS_KG_ORB", r_val=tmp)
791  qs_control%eps_kg_orb = sqrt(tmp)
792  END IF
793  CALL section_vals_val_get(qs_section, "EPS_PPL", n_rep_val=n_rep)
794  IF (n_rep /= 0) THEN
795  CALL section_vals_val_get(qs_section, "EPS_PPL", r_val=qs_control%eps_ppl)
796  END IF
797  CALL section_vals_val_get(qs_section, "EPS_PPNL", n_rep_val=n_rep)
798  IF (n_rep /= 0) THEN
799  CALL section_vals_val_get(qs_section, "EPS_PPNL", r_val=qs_control%eps_ppnl)
800  END IF
801  CALL section_vals_val_get(qs_section, "EPS_RHO", n_rep_val=n_rep)
802  IF (n_rep /= 0) THEN
803  CALL section_vals_val_get(qs_section, "EPS_RHO", r_val=qs_control%eps_rho_gspace)
804  qs_control%eps_rho_rspace = qs_control%eps_rho_gspace
805  END IF
806  CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", n_rep_val=n_rep)
807  IF (n_rep /= 0) THEN
808  CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", r_val=qs_control%eps_rho_rspace)
809  END IF
810  CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", n_rep_val=n_rep)
811  IF (n_rep /= 0) THEN
812  CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", r_val=qs_control%eps_rho_gspace)
813  END IF
814  CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", n_rep_val=n_rep)
815  IF (n_rep /= 0) THEN
816  CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", r_val=qs_control%eps_filter_matrix)
817  END IF
818  CALL section_vals_val_get(qs_section, "EPS_CPC", n_rep_val=n_rep)
819  IF (n_rep /= 0) THEN
820  CALL section_vals_val_get(qs_section, "EPS_CPC", r_val=qs_control%gapw_control%eps_cpc)
821  END IF
822 
823  CALL section_vals_val_get(qs_section, "EPSFIT", r_val=qs_control%gapw_control%eps_fit)
824  CALL section_vals_val_get(qs_section, "EPSISO", r_val=qs_control%gapw_control%eps_iso)
825  CALL section_vals_val_get(qs_section, "EPSSVD", r_val=qs_control%gapw_control%eps_svd)
826  CALL section_vals_val_get(qs_section, "EPSRHO0", r_val=qs_control%gapw_control%eps_Vrho0)
827  CALL section_vals_val_get(qs_section, "ALPHA0_HARD", r_val=qs_control%gapw_control%alpha0_hard)
828  qs_control%gapw_control%lrho1_eq_lrho0 = .false.
829  qs_control%gapw_control%alpha0_hard_from_input = .false.
830  IF (qs_control%gapw_control%alpha0_hard /= 0.0_dp) qs_control%gapw_control%alpha0_hard_from_input = .true.
831  CALL section_vals_val_get(qs_section, "FORCE_PAW", l_val=qs_control%gapw_control%force_paw)
832  CALL section_vals_val_get(qs_section, "MAX_RAD_LOCAL", r_val=qs_control%gapw_control%max_rad_local)
833 
834  CALL section_vals_val_get(qs_section, "MIN_PAIR_LIST_RADIUS", r_val=qs_control%pairlist_radius)
835 
836  CALL section_vals_val_get(qs_section, "LS_SCF", l_val=qs_control%do_ls_scf)
837  CALL section_vals_val_get(qs_section, "ALMO_SCF", l_val=qs_control%do_almo_scf)
838  CALL section_vals_val_get(qs_section, "KG_METHOD", l_val=qs_control%do_kg)
839 
840  ! Logicals
841  CALL section_vals_val_get(qs_section, "REF_EMBED_SUBSYS", l_val=qs_control%ref_embed_subsys)
842  CALL section_vals_val_get(qs_section, "CLUSTER_EMBED_SUBSYS", l_val=qs_control%cluster_embed_subsys)
843  CALL section_vals_val_get(qs_section, "HIGH_LEVEL_EMBED_SUBSYS", l_val=qs_control%high_level_embed_subsys)
844  CALL section_vals_val_get(qs_section, "DFET_EMBEDDED", l_val=qs_control%dfet_embedded)
845  CALL section_vals_val_get(qs_section, "DMFET_EMBEDDED", l_val=qs_control%dmfet_embedded)
846 
847  ! Integers gapw
848  CALL section_vals_val_get(qs_section, "LMAXN1", i_val=qs_control%gapw_control%lmax_sphere)
849  CALL section_vals_val_get(qs_section, "LMAXN0", i_val=qs_control%gapw_control%lmax_rho0)
850  CALL section_vals_val_get(qs_section, "LADDN0", i_val=qs_control%gapw_control%ladd_rho0)
851  CALL section_vals_val_get(qs_section, "QUADRATURE", i_val=qs_control%gapw_control%quadrature)
852  ! GAPW 1c basis
853  CALL section_vals_val_get(qs_section, "GAPW_1C_BASIS", i_val=qs_control%gapw_control%basis_1c)
854  IF (qs_control%gapw_control%basis_1c /= gapw_1c_orb) THEN
855  qs_control%gapw_control%eps_svd = max(qs_control%gapw_control%eps_svd, 1.e-12_dp)
856  END IF
857 
858  ! Integers grids
859  CALL section_vals_val_get(qs_section, "PW_GRID", i_val=itmp)
860  SELECT CASE (itmp)
861  CASE (do_pwgrid_spherical)
862  qs_control%pw_grid_opt%spherical = .true.
863  qs_control%pw_grid_opt%fullspace = .false.
864  CASE (do_pwgrid_ns_fullspace)
865  qs_control%pw_grid_opt%spherical = .false.
866  qs_control%pw_grid_opt%fullspace = .true.
867  CASE (do_pwgrid_ns_halfspace)
868  qs_control%pw_grid_opt%spherical = .false.
869  qs_control%pw_grid_opt%fullspace = .false.
870  END SELECT
871 
872  ! Method for PPL calculation
873  CALL section_vals_val_get(qs_section, "CORE_PPL", i_val=itmp)
874  qs_control%do_ppl_method = itmp
875 
876  CALL section_vals_val_get(qs_section, "PW_GRID_LAYOUT", i_vals=tmplist)
877  qs_control%pw_grid_opt%distribution_layout = tmplist
878  CALL section_vals_val_get(qs_section, "PW_GRID_BLOCKED", i_val=qs_control%pw_grid_opt%blocked)
879 
880  !Integers extrapolation
881  CALL section_vals_val_get(qs_section, "EXTRAPOLATION", i_val=qs_control%wf_interpolation_method_nr)
882  CALL section_vals_val_get(qs_section, "EXTRAPOLATION_ORDER", i_val=qs_control%wf_extrapolation_order)
883 
884  !Method
885  CALL section_vals_val_get(qs_section, "METHOD", i_val=qs_control%method_id)
886  qs_control%gapw = .false.
887  qs_control%gapw_xc = .false.
888  qs_control%gpw = .false.
889  qs_control%pao = .false.
890  qs_control%dftb = .false.
891  qs_control%xtb = .false.
892  qs_control%semi_empirical = .false.
893  qs_control%ofgpw = .false.
894  qs_control%lrigpw = .false.
895  qs_control%rigpw = .false.
896  SELECT CASE (qs_control%method_id)
897  CASE (do_method_gapw)
898  CALL cite_reference(lippert1999)
899  CALL cite_reference(krack2000)
900  qs_control%gapw = .true.
901  CASE (do_method_gapw_xc)
902  qs_control%gapw_xc = .true.
903  CASE (do_method_gpw)
904  CALL cite_reference(lippert1997)
905  CALL cite_reference(vandevondele2005a)
906  qs_control%gpw = .true.
907  CASE (do_method_ofgpw)
908  qs_control%ofgpw = .true.
909  CASE (do_method_lrigpw)
910  qs_control%lrigpw = .true.
911  CASE (do_method_rigpw)
912  qs_control%rigpw = .true.
913  CASE (do_method_dftb)
914  qs_control%dftb = .true.
915  CALL cite_reference(porezag1995)
916  CALL cite_reference(seifert1996)
917  CASE (do_method_xtb)
918  qs_control%xtb = .true.
919  CALL cite_reference(grimme2017)
920  CASE (do_method_mndo)
921  CALL cite_reference(dewar1977)
922  qs_control%semi_empirical = .true.
923  CASE (do_method_am1)
924  CALL cite_reference(dewar1985)
925  qs_control%semi_empirical = .true.
926  CASE (do_method_pm3)
927  CALL cite_reference(stewart1989)
928  qs_control%semi_empirical = .true.
929  CASE (do_method_pnnl)
930  CALL cite_reference(schenter2008)
931  qs_control%semi_empirical = .true.
932  CASE (do_method_pm6)
933  CALL cite_reference(stewart2007)
934  qs_control%semi_empirical = .true.
935  CASE (do_method_pm6fm)
936  CALL cite_reference(vanvoorhis2015)
937  qs_control%semi_empirical = .true.
938  CASE (do_method_pdg)
939  CALL cite_reference(repasky2002)
940  qs_control%semi_empirical = .true.
941  CASE (do_method_rm1)
942  CALL cite_reference(rocha2006)
943  qs_control%semi_empirical = .true.
944  CASE (do_method_mndod)
945  CALL cite_reference(dewar1977)
946  CALL cite_reference(thiel1992)
947  qs_control%semi_empirical = .true.
948  END SELECT
949 
950  CALL section_vals_get(mull_section, explicit=qs_control%mulliken_restraint)
951 
952  IF (qs_control%mulliken_restraint) THEN
953  CALL section_vals_val_get(mull_section, "STRENGTH", r_val=qs_control%mulliken_restraint_control%strength)
954  CALL section_vals_val_get(mull_section, "TARGET", r_val=qs_control%mulliken_restraint_control%target)
955  CALL section_vals_val_get(mull_section, "ATOMS", n_rep_val=n_rep)
956  jj = 0
957  DO k = 1, n_rep
958  CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
959  jj = jj + SIZE(tmplist)
960  END DO
961  qs_control%mulliken_restraint_control%natoms = jj
962  IF (qs_control%mulliken_restraint_control%natoms < 1) &
963  cpabort("Need at least 1 atom to use mulliken constraints")
964  ALLOCATE (qs_control%mulliken_restraint_control%atoms(qs_control%mulliken_restraint_control%natoms))
965  jj = 0
966  DO k = 1, n_rep
967  CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
968  DO j = 1, SIZE(tmplist)
969  jj = jj + 1
970  qs_control%mulliken_restraint_control%atoms(jj) = tmplist(j)
971  END DO
972  END DO
973  END IF
974  CALL section_vals_get(ddapc_restraint_section, n_repetition=nrep, explicit=qs_control%ddapc_restraint)
975  IF (qs_control%ddapc_restraint) THEN
976  ALLOCATE (qs_control%ddapc_restraint_control(nrep))
977  CALL read_ddapc_section(qs_control, qs_section=qs_section)
978  qs_control%ddapc_restraint_is_spin = .false.
979  qs_control%ddapc_explicit_potential = .false.
980  END IF
981 
982  CALL section_vals_get(s2_restraint_section, explicit=qs_control%s2_restraint)
983  IF (qs_control%s2_restraint) THEN
984  CALL section_vals_val_get(s2_restraint_section, "STRENGTH", &
985  r_val=qs_control%s2_restraint_control%strength)
986  CALL section_vals_val_get(s2_restraint_section, "TARGET", &
987  r_val=qs_control%s2_restraint_control%target)
988  CALL section_vals_val_get(s2_restraint_section, "FUNCTIONAL_FORM", &
989  i_val=qs_control%s2_restraint_control%functional_form)
990  END IF
991 
992  CALL section_vals_get(cdft_control_section, explicit=qs_control%cdft)
993  IF (qs_control%cdft) THEN
994  CALL read_cdft_control_section(qs_control, cdft_control_section)
995  END IF
996 
997  ! Semi-empirical code
998  IF (qs_control%semi_empirical) THEN
999  CALL section_vals_val_get(se_section, "ORTHOGONAL_BASIS", &
1000  l_val=qs_control%se_control%orthogonal_basis)
1001  CALL section_vals_val_get(se_section, "DELTA", &
1002  r_val=qs_control%se_control%delta)
1003  CALL section_vals_val_get(se_section, "ANALYTICAL_GRADIENTS", &
1004  l_val=qs_control%se_control%analytical_gradients)
1005  CALL section_vals_val_get(se_section, "FORCE_KDSO-D_EXCHANGE", &
1006  l_val=qs_control%se_control%force_kdsod_EX)
1007  ! Integral Screening
1008  CALL section_vals_val_get(se_section, "INTEGRAL_SCREENING", &
1009  i_val=qs_control%se_control%integral_screening)
1010  IF (qs_control%method_id == do_method_pnnl) THEN
1011  IF (qs_control%se_control%integral_screening /= do_se_is_slater) &
1012  CALL cp_warn(__location__, &
1013  "PNNL semi-empirical parameterization supports only the Slater type "// &
1014  "integral scheme. Revert to Slater and continue the calculation.")
1015  qs_control%se_control%integral_screening = do_se_is_slater
1016  END IF
1017  ! Global Arrays variable
1018  CALL section_vals_val_get(se_section, "GA%NCELLS", &
1019  i_val=qs_control%se_control%ga_ncells)
1020  ! Long-Range correction
1021  CALL section_vals_val_get(se_section, "LR_CORRECTION%CUTOFF", &
1022  r_val=qs_control%se_control%cutoff_lrc)
1023  qs_control%se_control%taper_lrc = qs_control%se_control%cutoff_lrc
1024  CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1025  explicit=explicit)
1026  IF (explicit) THEN
1027  CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1028  r_val=qs_control%se_control%taper_lrc)
1029  END IF
1030  CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_RANGE", &
1031  r_val=qs_control%se_control%range_lrc)
1032  ! Coulomb
1033  CALL section_vals_val_get(se_section, "COULOMB%CUTOFF", &
1034  r_val=qs_control%se_control%cutoff_cou)
1035  qs_control%se_control%taper_cou = qs_control%se_control%cutoff_cou
1036  CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1037  explicit=explicit)
1038  IF (explicit) THEN
1039  CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1040  r_val=qs_control%se_control%taper_cou)
1041  END IF
1042  CALL section_vals_val_get(se_section, "COULOMB%RC_RANGE", &
1043  r_val=qs_control%se_control%range_cou)
1044  ! Exchange
1045  CALL section_vals_val_get(se_section, "EXCHANGE%CUTOFF", &
1046  r_val=qs_control%se_control%cutoff_exc)
1047  qs_control%se_control%taper_exc = qs_control%se_control%cutoff_exc
1048  CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1049  explicit=explicit)
1050  IF (explicit) THEN
1051  CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1052  r_val=qs_control%se_control%taper_exc)
1053  END IF
1054  CALL section_vals_val_get(se_section, "EXCHANGE%RC_RANGE", &
1055  r_val=qs_control%se_control%range_exc)
1056  ! Screening (only if the integral scheme is of dumped type)
1057  IF (qs_control%se_control%integral_screening == do_se_is_kdso_d) THEN
1058  CALL section_vals_val_get(se_section, "SCREENING%RC_TAPER", &
1059  r_val=qs_control%se_control%taper_scr)
1060  CALL section_vals_val_get(se_section, "SCREENING%RC_RANGE", &
1061  r_val=qs_control%se_control%range_scr)
1062  END IF
1063  ! Periodic Type Calculation
1064  CALL section_vals_val_get(se_section, "PERIODIC", &
1065  i_val=qs_control%se_control%periodic_type)
1066  SELECT CASE (qs_control%se_control%periodic_type)
1067  CASE (do_se_lr_none)
1068  qs_control%se_control%do_ewald = .false.
1069  qs_control%se_control%do_ewald_r3 = .false.
1070  qs_control%se_control%do_ewald_gks = .false.
1071  CASE (do_se_lr_ewald)
1072  qs_control%se_control%do_ewald = .true.
1073  qs_control%se_control%do_ewald_r3 = .false.
1074  qs_control%se_control%do_ewald_gks = .false.
1075  CASE (do_se_lr_ewald_gks)
1076  qs_control%se_control%do_ewald = .false.
1077  qs_control%se_control%do_ewald_r3 = .false.
1078  qs_control%se_control%do_ewald_gks = .true.
1079  IF (qs_control%method_id /= do_method_pnnl) &
1080  CALL cp_abort(__location__, &
1081  "A periodic semi-empirical calculation was requested with a long-range "// &
1082  "summation on the single integral evaluation. This scheme is supported "// &
1083  "only by the PNNL parameterization.")
1084  CASE (do_se_lr_ewald_r3)
1085  qs_control%se_control%do_ewald = .true.
1086  qs_control%se_control%do_ewald_r3 = .true.
1087  qs_control%se_control%do_ewald_gks = .false.
1088  IF (qs_control%se_control%integral_screening /= do_se_is_kdso) &
1089  CALL cp_abort(__location__, &
1090  "A periodic semi-empirical calculation was requested with a long-range "// &
1091  "summation for the slowly convergent part 1/R^3, which is not congruent "// &
1092  "with the integral screening chosen. The only integral screening supported "// &
1093  "by this periodic type calculation is the standard Klopman-Dewar-Sabelli-Ohno.")
1094  END SELECT
1095 
1096  ! dispersion pair potentials
1097  CALL section_vals_val_get(se_section, "DISPERSION", &
1098  l_val=qs_control%se_control%dispersion)
1099  CALL section_vals_val_get(se_section, "DISPERSION_RADIUS", &
1100  r_val=qs_control%se_control%rcdisp)
1101  CALL section_vals_val_get(se_section, "COORDINATION_CUTOFF", &
1102  r_val=qs_control%se_control%epscn)
1103  CALL section_vals_val_get(se_section, "D3_SCALING", r_vals=scal)
1104  qs_control%se_control%sd3(1) = scal(1)
1105  qs_control%se_control%sd3(2) = scal(2)
1106  qs_control%se_control%sd3(3) = scal(3)
1107  CALL section_vals_val_get(se_section, "DISPERSION_PARAMETER_FILE", &
1108  c_val=qs_control%se_control%dispersion_parameter_file)
1109 
1110  ! Stop the execution for non-implemented features
1111  IF (qs_control%se_control%periodic_type == do_se_lr_ewald_r3) THEN
1112  cpabort("EWALD_R3 not implemented yet!")
1113  END IF
1114 
1115  IF (qs_control%method_id == do_method_mndo .OR. &
1116  qs_control%method_id == do_method_am1 .OR. &
1117  qs_control%method_id == do_method_mndod .OR. &
1118  qs_control%method_id == do_method_pdg .OR. &
1119  qs_control%method_id == do_method_pm3 .OR. &
1120  qs_control%method_id == do_method_pm6 .OR. &
1121  qs_control%method_id == do_method_pm6fm .OR. &
1122  qs_control%method_id == do_method_pnnl .OR. &
1123  qs_control%method_id == do_method_rm1) THEN
1124  qs_control%se_control%orthogonal_basis = .true.
1125  END IF
1126  END IF
1127 
1128  ! DFTB code
1129  IF (qs_control%dftb) THEN
1130  CALL section_vals_val_get(dftb_section, "ORTHOGONAL_BASIS", &
1131  l_val=qs_control%dftb_control%orthogonal_basis)
1132  CALL section_vals_val_get(dftb_section, "SELF_CONSISTENT", &
1133  l_val=qs_control%dftb_control%self_consistent)
1134  CALL section_vals_val_get(dftb_section, "DISPERSION", &
1135  l_val=qs_control%dftb_control%dispersion)
1136  CALL section_vals_val_get(dftb_section, "DIAGONAL_DFTB3", &
1137  l_val=qs_control%dftb_control%dftb3_diagonal)
1138  CALL section_vals_val_get(dftb_section, "HB_SR_GAMMA", &
1139  l_val=qs_control%dftb_control%hb_sr_damp)
1140  CALL section_vals_val_get(dftb_section, "EPS_DISP", &
1141  r_val=qs_control%dftb_control%eps_disp)
1142  CALL section_vals_val_get(dftb_section, "DO_EWALD", explicit=explicit)
1143  IF (explicit) THEN
1144  CALL section_vals_val_get(dftb_section, "DO_EWALD", &
1145  l_val=qs_control%dftb_control%do_ewald)
1146  ELSE
1147  qs_control%dftb_control%do_ewald = (qs_control%periodicity /= 0)
1148  END IF
1149  CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_PATH", &
1150  c_val=qs_control%dftb_control%sk_file_path)
1151  CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_NAME", &
1152  c_val=qs_control%dftb_control%sk_file_list)
1153  CALL section_vals_val_get(dftb_parameter, "HB_SR_PARAM", &
1154  r_val=qs_control%dftb_control%hb_sr_para)
1155  CALL section_vals_val_get(dftb_parameter, "SK_FILE", n_rep_val=n_var)
1156  ALLOCATE (qs_control%dftb_control%sk_pair_list(3, n_var))
1157  DO k = 1, n_var
1158  CALL section_vals_val_get(dftb_parameter, "SK_FILE", i_rep_val=k, &
1159  c_vals=clist)
1160  qs_control%dftb_control%sk_pair_list(1:3, k) = clist(1:3)
1161  END DO
1162  ! Dispersion type
1163  CALL section_vals_val_get(dftb_parameter, "DISPERSION_TYPE", &
1164  i_val=qs_control%dftb_control%dispersion_type)
1165  CALL section_vals_val_get(dftb_parameter, "UFF_FORCE_FIELD", &
1166  c_val=qs_control%dftb_control%uff_force_field)
1167  ! D3 Dispersion
1168  CALL section_vals_val_get(dftb_parameter, "DISPERSION_RADIUS", &
1169  r_val=qs_control%dftb_control%rcdisp)
1170  CALL section_vals_val_get(dftb_parameter, "COORDINATION_CUTOFF", &
1171  r_val=qs_control%dftb_control%epscn)
1172  CALL section_vals_val_get(dftb_parameter, "D2_EXP_PRE", &
1173  r_val=qs_control%dftb_control%exp_pre)
1174  CALL section_vals_val_get(dftb_parameter, "D2_SCALING", &
1175  r_val=qs_control%dftb_control%scaling)
1176  CALL section_vals_val_get(dftb_parameter, "D3_SCALING", r_vals=scal)
1177  qs_control%dftb_control%sd3(1) = scal(1)
1178  qs_control%dftb_control%sd3(2) = scal(2)
1179  qs_control%dftb_control%sd3(3) = scal(3)
1180  CALL section_vals_val_get(dftb_parameter, "D3BJ_SCALING", r_vals=scal)
1181  qs_control%dftb_control%sd3bj(1) = scal(1)
1182  qs_control%dftb_control%sd3bj(2) = scal(2)
1183  qs_control%dftb_control%sd3bj(3) = scal(3)
1184  qs_control%dftb_control%sd3bj(4) = scal(4)
1185  CALL section_vals_val_get(dftb_parameter, "DISPERSION_PARAMETER_FILE", &
1186  c_val=qs_control%dftb_control%dispersion_parameter_file)
1187 
1188  IF (qs_control%dftb_control%dispersion) CALL cite_reference(zhechkov2005)
1189  IF (qs_control%dftb_control%self_consistent) CALL cite_reference(elstner1998)
1190  IF (qs_control%dftb_control%hb_sr_damp) CALL cite_reference(hu2007)
1191  END IF
1192 
1193  ! xTB code
1194  IF (qs_control%xtb) THEN
1195  CALL section_vals_val_get(xtb_section, "DO_EWALD", explicit=explicit)
1196  IF (explicit) THEN
1197  CALL section_vals_val_get(xtb_section, "DO_EWALD", &
1198  l_val=qs_control%xtb_control%do_ewald)
1199  ELSE
1200  qs_control%xtb_control%do_ewald = (qs_control%periodicity /= 0)
1201  END IF
1202  CALL section_vals_val_get(xtb_section, "STO_NG", i_val=ngauss)
1203  qs_control%xtb_control%sto_ng = ngauss
1204  CALL section_vals_val_get(xtb_section, "HYDROGEN_STO_NG", i_val=ngauss)
1205  qs_control%xtb_control%h_sto_ng = ngauss
1206  CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_PATH", &
1207  c_val=qs_control%xtb_control%parameter_file_path)
1208  CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", &
1209  c_val=qs_control%xtb_control%parameter_file_name)
1210  ! D3 Dispersion
1211  CALL section_vals_val_get(xtb_parameter, "DISPERSION_RADIUS", &
1212  r_val=qs_control%xtb_control%rcdisp)
1213  CALL section_vals_val_get(xtb_parameter, "COORDINATION_CUTOFF", &
1214  r_val=qs_control%xtb_control%epscn)
1215  CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", r_vals=scal)
1216  qs_control%xtb_control%s6 = scal(1)
1217  qs_control%xtb_control%s8 = scal(2)
1218  CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", r_vals=scal)
1219  qs_control%xtb_control%a1 = scal(1)
1220  qs_control%xtb_control%a2 = scal(2)
1221  CALL section_vals_val_get(xtb_parameter, "DISPERSION_PARAMETER_FILE", &
1222  c_val=qs_control%xtb_control%dispersion_parameter_file)
1223  ! global parameters
1224  CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", r_vals=scal)
1225  qs_control%xtb_control%ks = scal(1)
1226  qs_control%xtb_control%kp = scal(2)
1227  qs_control%xtb_control%kd = scal(3)
1228  qs_control%xtb_control%ksp = scal(4)
1229  qs_control%xtb_control%k2sh = scal(5)
1230  CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", r_vals=scal)
1231  qs_control%xtb_control%kg = scal(1)
1232  qs_control%xtb_control%kf = scal(2)
1233  CALL section_vals_val_get(xtb_parameter, "CN_CONSTANTS", r_vals=scal)
1234  qs_control%xtb_control%kcns = scal(1)
1235  qs_control%xtb_control%kcnp = scal(2)
1236  qs_control%xtb_control%kcnd = scal(3)
1237  CALL section_vals_val_get(xtb_parameter, "EN_CONSTANT", r_vals=scal)
1238  qs_control%xtb_control%ken = scal(1)
1239  ! XB
1240  CALL section_vals_val_get(xtb_section, "USE_HALOGEN_CORRECTION", &
1241  l_val=qs_control%xtb_control%xb_interaction)
1242  CALL section_vals_val_get(xtb_parameter, "HALOGEN_BINDING", r_vals=scal)
1243  qs_control%xtb_control%kxr = scal(1)
1244  qs_control%xtb_control%kx2 = scal(2)
1245  ! NONBONDED interactions
1246  CALL section_vals_val_get(xtb_section, "DO_NONBONDED", &
1247  l_val=qs_control%xtb_control%do_nonbonded)
1248  CALL section_vals_get(nonbonded_section, explicit=explicit)
1249  IF (explicit .AND. qs_control%xtb_control%do_nonbonded) THEN
1250  CALL section_vals_get(genpot_section, explicit=explicit, n_repetition=ngp)
1251  IF (explicit) THEN
1252  CALL pair_potential_reallocate(qs_control%xtb_control%nonbonded, 1, ngp, gp=.true.)
1253  CALL read_gp_section(qs_control%xtb_control%nonbonded, genpot_section, 0)
1254  END IF
1255  END IF !nonbonded
1256  ! SR Coulomb
1257  CALL section_vals_val_get(xtb_section, "OLD_COULOMB_DAMPING", &
1258  l_val=qs_control%xtb_control%old_coulomb_damping)
1259  CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_CUT", r_vals=scal)
1260  qs_control%xtb_control%coulomb_sr_cut = scal(1)
1261  CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_EPS", r_vals=scal)
1262  qs_control%xtb_control%coulomb_sr_eps = scal(1)
1263  ! XB_radius
1264  CALL section_vals_val_get(xtb_parameter, "XB_RADIUS", r_val=qs_control%xtb_control%xb_radius)
1265  ! Kab
1266  CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", n_rep_val=n_rep)
1267  ! For debug purposes
1268  CALL section_vals_val_get(xtb_section, "COULOMB_INTERACTION", &
1269  l_val=qs_control%xtb_control%coulomb_interaction)
1270  CALL section_vals_val_get(xtb_section, "COULOMB_LR", &
1271  l_val=qs_control%xtb_control%coulomb_lr)
1272  CALL section_vals_val_get(xtb_section, "TB3_INTERACTION", &
1273  l_val=qs_control%xtb_control%tb3_interaction)
1274  ! Check for bad atomic charges
1275  CALL section_vals_val_get(xtb_section, "CHECK_ATOMIC_CHARGES", &
1276  l_val=qs_control%xtb_control%check_atomic_charges)
1277 
1278  qs_control%xtb_control%kab_nval = n_rep
1279  IF (n_rep > 0) THEN
1280  ALLOCATE (qs_control%xtb_control%kab_param(3, n_rep))
1281  ALLOCATE (qs_control%xtb_control%kab_types(2, n_rep))
1282  ALLOCATE (qs_control%xtb_control%kab_vals(n_rep))
1283  DO j = 1, n_rep
1284  CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", i_rep_val=j, c_vals=clist)
1285  qs_control%xtb_control%kab_param(1, j) = clist(1)
1286  CALL get_ptable_info(clist(1), &
1287  ielement=qs_control%xtb_control%kab_types(1, j))
1288  qs_control%xtb_control%kab_param(2, j) = clist(2)
1289  CALL get_ptable_info(clist(2), &
1290  ielement=qs_control%xtb_control%kab_types(2, j))
1291  qs_control%xtb_control%kab_param(3, j) = clist(3)
1292  READ (clist(3), '(F10.0)') qs_control%xtb_control%kab_vals(j)
1293  END DO
1294  END IF
1295  END IF
1296 
1297  ! Optimize LRI basis set
1298  CALL section_vals_get(lri_optbas_section, explicit=qs_control%lri_optbas)
1299 
1300  CALL timestop(handle)
1301  END SUBROUTINE read_qs_section
1302 
1303 ! **************************************************************************************************
1304 !> \brief ...
1305 !> \param t_control ...
1306 !> \param dft_section ...
1307 ! **************************************************************************************************
1308  SUBROUTINE read_tddfpt_control(t_control, dft_section)
1309  TYPE(tddfpt_control_type) :: t_control
1310  TYPE(section_vals_type), POINTER :: dft_section
1311 
1312  LOGICAL :: kenergy_den
1313  TYPE(section_vals_type), POINTER :: sic_section, t_section
1314 
1315  kenergy_den = .false.
1316  NULLIFY (sic_section, t_section)
1317  t_section => section_vals_get_subs_vals(dft_section, "TDDFPT")
1318 
1319  CALL section_vals_val_get(t_section, "CONVERGENCE", r_val=t_control%tolerance)
1320  CALL section_vals_val_get(t_section, "NEV", i_val=t_control%n_ev)
1321  CALL section_vals_val_get(t_section, "MAX_KV", i_val=t_control%max_kv)
1322  CALL section_vals_val_get(t_section, "RESTARTS", i_val=t_control%n_restarts)
1323  CALL section_vals_val_get(t_section, "NREORTHO", i_val=t_control%n_reortho)
1324  CALL section_vals_val_get(t_section, "RES_ETYPE", i_val=t_control%res_etype)
1325  CALL section_vals_val_get(t_section, "DIAG_METHOD", i_val=t_control%diag_method)
1326  CALL section_vals_val_get(t_section, "KERNEL", l_val=t_control%do_kernel)
1327  CALL section_vals_val_get(t_section, "LSD_SINGLETS", l_val=t_control%lsd_singlets)
1328  CALL section_vals_val_get(t_section, "INVERT_S", l_val=t_control%invert_S)
1329  CALL section_vals_val_get(t_section, "PRECOND", l_val=t_control%precond)
1330  CALL section_vals_val_get(t_section, "OE_CORR", i_val=t_control%oe_corr)
1331 
1332  t_control%use_kinetic_energy_density = .false.
1333  sic_section => section_vals_get_subs_vals(t_section, "SIC")
1334  CALL section_vals_val_get(sic_section, "SIC_METHOD", i_val=t_control%sic_method_id)
1335  CALL section_vals_val_get(sic_section, "ORBITAL_SET", i_val=t_control%sic_list_id)
1336  CALL section_vals_val_get(sic_section, "SIC_SCALING_A", r_val=t_control%sic_scaling_a)
1337  CALL section_vals_val_get(sic_section, "SIC_SCALING_B", r_val=t_control%sic_scaling_b)
1338 
1339  END SUBROUTINE read_tddfpt_control
1340 
1341 ! **************************************************************************************************
1342 !> \brief Read TDDFPT-related input parameters.
1343 !> \param t_control TDDFPT control parameters
1344 !> \param t_section TDDFPT input section
1345 !> \param qs_control Quickstep control parameters
1346 ! **************************************************************************************************
1347  SUBROUTINE read_tddfpt2_control(t_control, t_section, qs_control)
1348  TYPE(tddfpt2_control_type), POINTER :: t_control
1349  TYPE(section_vals_type), POINTER :: t_section
1350  TYPE(qs_control_type), POINTER :: qs_control
1351 
1352  CHARACTER(LEN=*), PARAMETER :: routinen = 'read_tddfpt2_control'
1353 
1354  CHARACTER(LEN=default_string_length), &
1355  DIMENSION(:), POINTER :: tmpstringlist
1356  INTEGER :: handle, irep, isize, nrep
1357  INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
1358  LOGICAL :: do_ewald, do_exchange, expl, explicit, &
1359  multigrid_set
1360  REAL(kind=dp) :: filter, fval, hfx
1361  TYPE(section_vals_type), POINTER :: dipole_section, mgrid_section, &
1362  soc_section, stda_section, xc_func, &
1363  xc_section
1364 
1365  CALL timeset(routinen, handle)
1366 
1367  CALL section_vals_val_get(t_section, "_SECTION_PARAMETERS_", l_val=t_control%enabled)
1368 
1369  CALL section_vals_val_get(t_section, "NSTATES", i_val=t_control%nstates)
1370  CALL section_vals_val_get(t_section, "MAX_ITER", i_val=t_control%niters)
1371  CALL section_vals_val_get(t_section, "MAX_KV", i_val=t_control%nkvs)
1372  CALL section_vals_val_get(t_section, "NLUMO", i_val=t_control%nlumo)
1373  CALL section_vals_val_get(t_section, "NPROC_STATE", i_val=t_control%nprocs)
1374  CALL section_vals_val_get(t_section, "KERNEL", i_val=t_control%kernel)
1375  CALL section_vals_val_get(t_section, "OE_CORR", i_val=t_control%oe_corr)
1376  CALL section_vals_val_get(t_section, "EV_SHIFT", r_val=t_control%ev_shift)
1377  CALL section_vals_val_get(t_section, "EOS_SHIFT", r_val=t_control%eos_shift)
1378 
1379  CALL section_vals_val_get(t_section, "CONVERGENCE", r_val=t_control%conv)
1380  CALL section_vals_val_get(t_section, "MIN_AMPLITUDE", r_val=t_control%min_excitation_amplitude)
1381  CALL section_vals_val_get(t_section, "ORTHOGONAL_EPS", r_val=t_control%orthogonal_eps)
1382 
1383  CALL section_vals_val_get(t_section, "RESTART", l_val=t_control%is_restart)
1384  CALL section_vals_val_get(t_section, "RKS_TRIPLETS", l_val=t_control%rks_triplets)
1385  CALL section_vals_val_get(t_section, "DO_LRIGPW", l_val=t_control%do_lrigpw)
1386  CALL section_vals_val_get(t_section, "ADMM_KERNEL_CORRECTION_SYMMETRIC", l_val=t_control%admm_symm)
1387  CALL section_vals_val_get(t_section, "ADMM_KERNEL_XC_CORRECTION", l_val=t_control%admm_xc_correction)
1388 
1389  ! read automatically generated auxiliary basis for LRI
1390  CALL section_vals_val_get(t_section, "AUTO_BASIS", n_rep_val=nrep)
1391  DO irep = 1, nrep
1392  CALL section_vals_val_get(t_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
1393  IF (SIZE(tmpstringlist) == 2) THEN
1394  CALL uppercase(tmpstringlist(2))
1395  SELECT CASE (tmpstringlist(2))
1396  CASE ("X")
1397  isize = -1
1398  CASE ("SMALL")
1399  isize = 0
1400  CASE ("MEDIUM")
1401  isize = 1
1402  CASE ("LARGE")
1403  isize = 2
1404  CASE ("HUGE")
1405  isize = 3
1406  CASE DEFAULT
1407  cpabort("Unknown basis size in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
1408  END SELECT
1409  !
1410  SELECT CASE (tmpstringlist(1))
1411  CASE ("X")
1412  CASE ("P_LRI_AUX")
1413  t_control%auto_basis_p_lri_aux = isize
1414  CASE DEFAULT
1415  cpabort("Unknown basis type in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
1416  END SELECT
1417  ELSE
1418  CALL cp_abort(__location__, &
1419  "AUTO_BASIS keyword in &PROPERTIES &TDDFT section has a wrong number of arguments.")
1420  END IF
1421  END DO
1422 
1423  IF (t_control%conv < 0) &
1424  t_control%conv = abs(t_control%conv)
1425 
1426  ! DIPOLE_MOMENTS subsection
1427  dipole_section => section_vals_get_subs_vals(t_section, "DIPOLE_MOMENTS")
1428  CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", explicit=explicit)
1429  IF (explicit) THEN
1430  CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", i_val=t_control%dipole_form)
1431  ELSE
1432  t_control%dipole_form = 0
1433  END IF
1434  CALL section_vals_val_get(dipole_section, "REFERENCE", i_val=t_control%dipole_reference)
1435  CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", explicit=explicit)
1436  IF (explicit) THEN
1437  CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", r_vals=t_control%dipole_ref_point)
1438  ELSE
1439  NULLIFY (t_control%dipole_ref_point)
1440  IF (t_control%dipole_form == tddfpt_dipole_length .AND. t_control%dipole_reference == use_mom_ref_user) THEN
1441  cpabort("User-defined reference point should be given explicitly")
1442  END IF
1443  END IF
1444 
1445  !SOC subsection
1446  soc_section => section_vals_get_subs_vals(t_section, "SOC")
1447  CALL section_vals_get(soc_section, explicit=explicit)
1448  IF (explicit) THEN
1449  t_control%do_soc = .true.
1450  END IF
1451 
1452  ! MGRID subsection
1453  mgrid_section => section_vals_get_subs_vals(t_section, "MGRID")
1454  CALL section_vals_get(mgrid_section, explicit=t_control%mgrid_is_explicit)
1455 
1456  IF (t_control%mgrid_is_explicit) THEN
1457  CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=t_control%mgrid_ngrids, explicit=explicit)
1458  IF (.NOT. explicit) t_control%mgrid_ngrids = SIZE(qs_control%e_cutoff)
1459 
1460  CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=t_control%mgrid_cutoff, explicit=explicit)
1461  IF (.NOT. explicit) t_control%mgrid_cutoff = qs_control%cutoff
1462 
1463  CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", &
1464  r_val=t_control%mgrid_progression_factor, explicit=explicit)
1465  IF (explicit) THEN
1466  IF (t_control%mgrid_progression_factor <= 1.0_dp) &
1467  CALL cp_abort(__location__, &
1468  "Progression factor should be greater then 1.0 to ensure multi-grid ordering")
1469  ELSE
1470  t_control%mgrid_progression_factor = qs_control%progression_factor
1471  END IF
1472 
1473  CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=t_control%mgrid_commensurate_mgrids, explicit=explicit)
1474  IF (.NOT. explicit) t_control%mgrid_commensurate_mgrids = qs_control%commensurate_mgrids
1475  IF (t_control%mgrid_commensurate_mgrids) THEN
1476  IF (explicit) THEN
1477  t_control%mgrid_progression_factor = 4.0_dp
1478  ELSE
1479  t_control%mgrid_progression_factor = qs_control%progression_factor
1480  END IF
1481  END IF
1482 
1483  CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=t_control%mgrid_relative_cutoff, explicit=explicit)
1484  IF (.NOT. explicit) t_control%mgrid_relative_cutoff = qs_control%relative_cutoff
1485 
1486  CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set, explicit=explicit)
1487  IF (.NOT. explicit) multigrid_set = .false.
1488  IF (multigrid_set) THEN
1489  CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=t_control%mgrid_e_cutoff)
1490  ELSE
1491  NULLIFY (t_control%mgrid_e_cutoff)
1492  END IF
1493 
1494  CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=t_control%mgrid_realspace_mgrids, explicit=explicit)
1495  IF (.NOT. explicit) t_control%mgrid_realspace_mgrids = qs_control%realspace_mgrids
1496 
1497  CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
1498  l_val=t_control%mgrid_skip_load_balance, explicit=explicit)
1499  IF (.NOT. explicit) t_control%mgrid_skip_load_balance = qs_control%skip_load_balance_distributed
1500 
1501  IF (ASSOCIATED(t_control%mgrid_e_cutoff)) THEN
1502  IF (SIZE(t_control%mgrid_e_cutoff) /= t_control%mgrid_ngrids) &
1503  cpabort("Inconsistent values for number of multi-grids")
1504 
1505  ! sort multi-grids in descending order according to their cutoff values
1506  t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
1507  ALLOCATE (inds(t_control%mgrid_ngrids))
1508  CALL sort(t_control%mgrid_e_cutoff, t_control%mgrid_ngrids, inds)
1509  DEALLOCATE (inds)
1510  t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
1511  END IF
1512  END IF
1513 
1514  ! expand XC subsection (if given explicitly)
1515  xc_section => section_vals_get_subs_vals(t_section, "XC")
1516  xc_func => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
1517  CALL section_vals_get(xc_func, explicit=explicit)
1518  IF (explicit) &
1519  CALL xc_functionals_expand(xc_func, xc_section)
1520 
1521  ! sTDA subsection
1522  stda_section => section_vals_get_subs_vals(t_section, "STDA")
1523  IF (t_control%kernel == tddfpt_kernel_stda) THEN
1524  t_control%stda_control%hfx_fraction = 0.0_dp
1525  t_control%stda_control%do_exchange = .true.
1526  t_control%stda_control%eps_td_filter = 1.e-10_dp
1527  t_control%stda_control%mn_alpha = -99.0_dp
1528  t_control%stda_control%mn_beta = -99.0_dp
1529  ! set default for Ewald method (on/off) dependent on periodicity
1530  SELECT CASE (qs_control%periodicity)
1531  CASE (0)
1532  t_control%stda_control%do_ewald = .false.
1533  CASE (1)
1534  t_control%stda_control%do_ewald = .true.
1535  CASE (2)
1536  t_control%stda_control%do_ewald = .true.
1537  CASE (3)
1538  t_control%stda_control%do_ewald = .true.
1539  CASE DEFAULT
1540  cpabort("Illegal value for periodiciy")
1541  END SELECT
1542  CALL section_vals_get(stda_section, explicit=explicit)
1543  IF (explicit) THEN
1544  CALL section_vals_val_get(stda_section, "HFX_FRACTION", r_val=hfx, explicit=expl)
1545  IF (expl) t_control%stda_control%hfx_fraction = hfx
1546  CALL section_vals_val_get(stda_section, "EPS_TD_FILTER", r_val=filter, explicit=expl)
1547  IF (expl) t_control%stda_control%eps_td_filter = filter
1548  CALL section_vals_val_get(stda_section, "DO_EWALD", l_val=do_ewald, explicit=expl)
1549  IF (expl) t_control%stda_control%do_ewald = do_ewald
1550  CALL section_vals_val_get(stda_section, "DO_EXCHANGE", l_val=do_exchange, explicit=expl)
1551  IF (expl) t_control%stda_control%do_exchange = do_exchange
1552  CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_CEXP", r_val=fval)
1553  t_control%stda_control%mn_alpha = fval
1554  CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_XEXP", r_val=fval)
1555  t_control%stda_control%mn_beta = fval
1556  END IF
1557  CALL section_vals_val_get(stda_section, "COULOMB_SR_CUT", r_val=fval)
1558  t_control%stda_control%coulomb_sr_cut = fval
1559  CALL section_vals_val_get(stda_section, "COULOMB_SR_EPS", r_val=fval)
1560  t_control%stda_control%coulomb_sr_eps = fval
1561  END IF
1562 
1563  CALL timestop(handle)
1564  END SUBROUTINE read_tddfpt2_control
1565 
1566 ! **************************************************************************************************
1567 !> \brief Write the DFT control parameters to the output unit.
1568 !> \param dft_control ...
1569 !> \param dft_section ...
1570 ! **************************************************************************************************
1571  SUBROUTINE write_dft_control(dft_control, dft_section)
1572  TYPE(dft_control_type), POINTER :: dft_control
1573  TYPE(section_vals_type), POINTER :: dft_section
1574 
1575  CHARACTER(len=*), PARAMETER :: routinen = 'write_dft_control'
1576 
1577  CHARACTER(LEN=20) :: tmpstr
1578  INTEGER :: handle, output_unit
1579  REAL(kind=dp) :: density_cut, density_smooth_cut_range, &
1580  gradient_cut, tau_cut
1581  TYPE(cp_logger_type), POINTER :: logger
1582  TYPE(enumeration_type), POINTER :: enum
1583  TYPE(keyword_type), POINTER :: keyword
1584  TYPE(section_type), POINTER :: section
1585  TYPE(section_vals_type), POINTER :: xc_section
1586 
1587  IF (dft_control%qs_control%semi_empirical) RETURN
1588  IF (dft_control%qs_control%dftb) RETURN
1589  IF (dft_control%qs_control%xtb) THEN
1590  CALL write_xtb_control(dft_control%qs_control%xtb_control, dft_section)
1591  RETURN
1592  END IF
1593  CALL timeset(routinen, handle)
1594 
1595  NULLIFY (logger)
1596  logger => cp_get_default_logger()
1597 
1598  output_unit = cp_print_key_unit_nr(logger, dft_section, &
1599  "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
1600 
1601  IF (output_unit > 0) THEN
1602 
1603  xc_section => section_vals_get_subs_vals(dft_section, "XC")
1604 
1605  IF (dft_control%uks) THEN
1606  WRITE (unit=output_unit, fmt="(/,T2,A,T78,A)") &
1607  "DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation", "UKS"
1608  ELSE IF (dft_control%roks) THEN
1609  WRITE (unit=output_unit, fmt="(/,T2,A,T77,A)") &
1610  "DFT| Spin restricted open Kohn-Sham calculation", "ROKS"
1611  ELSE
1612  WRITE (unit=output_unit, fmt="(/,T2,A,T78,A)") &
1613  "DFT| Spin restricted Kohn-Sham (RKS) calculation", "RKS"
1614  END IF
1615 
1616  WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
1617  "DFT| Multiplicity", dft_control%multiplicity
1618  WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
1619  "DFT| Number of spin states", dft_control%nspins
1620 
1621  WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
1622  "DFT| Charge", dft_control%charge
1623 
1624  IF (dft_control%sic_method_id .NE. sic_none) CALL cite_reference(vandevondele2005b)
1625  SELECT CASE (dft_control%sic_method_id)
1626  CASE (sic_none)
1627  tmpstr = "NO"
1628  CASE (sic_mauri_spz)
1629  tmpstr = "SPZ/MAURI SIC"
1630  CASE (sic_mauri_us)
1631  tmpstr = "US/MAURI SIC"
1632  CASE (sic_ad)
1633  tmpstr = "AD SIC"
1634  CASE (sic_eo)
1635  tmpstr = "Explicit Orbital SIC"
1636  CASE DEFAULT
1637  ! fix throughout the cp2k for this option
1638  cpabort("SIC option unknown")
1639  END SELECT
1640 
1641  WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
1642  "DFT| Self-interaction correction (SIC)", adjustr(trim(tmpstr))
1643 
1644  IF (dft_control%sic_method_id /= sic_none) THEN
1645  WRITE (unit=output_unit, fmt="(T2,A,T66,ES15.6)") &
1646  "DFT| SIC scaling parameter a", dft_control%sic_scaling_a, &
1647  "DFT| SIC scaling parameter b", dft_control%sic_scaling_b
1648  END IF
1649 
1650  IF (dft_control%sic_method_id == sic_eo) THEN
1651  IF (dft_control%sic_list_id == sic_list_all) THEN
1652  WRITE (unit=output_unit, fmt="(T2,A,T66,A)") &
1653  "DFT| SIC orbitals", "ALL"
1654  END IF
1655  IF (dft_control%sic_list_id == sic_list_unpaired) THEN
1656  WRITE (unit=output_unit, fmt="(T2,A,T66,A)") &
1657  "DFT| SIC orbitals", "UNPAIRED"
1658  END IF
1659  END IF
1660 
1661  CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
1662  CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
1663  CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
1664  CALL section_vals_val_get(xc_section, "density_smooth_cutoff_range", r_val=density_smooth_cut_range)
1665 
1666  WRITE (unit=output_unit, fmt="(T2,A,T66,ES15.6)") &
1667  "DFT| Cutoffs: density ", density_cut, &
1668  "DFT| gradient", gradient_cut, &
1669  "DFT| tau ", tau_cut, &
1670  "DFT| cutoff_smoothing_range", density_smooth_cut_range
1671  CALL section_vals_val_get(xc_section, "XC_GRID%XC_SMOOTH_RHO", &
1672  c_val=tmpstr)
1673  WRITE (output_unit, '( A, T61, A )') &
1674  " DFT| XC density smoothing ", adjustr(tmpstr)
1675  CALL section_vals_val_get(xc_section, "XC_GRID%XC_DERIV", &
1676  c_val=tmpstr)
1677  WRITE (output_unit, '( A, T61, A )') &
1678  " DFT| XC derivatives ", adjustr(tmpstr)
1679  IF (dft_control%dft_plus_u) THEN
1680  NULLIFY (enum, keyword, section)
1681  CALL create_dft_section(section)
1682  keyword => section_get_keyword(section, "PLUS_U_METHOD")
1683  CALL keyword_get(keyword, enum=enum)
1684  WRITE (unit=output_unit, fmt="(/,T2,A,T41,A40)") &
1685  "DFT+U| Method", adjustr(trim(enum_i2c(enum, dft_control%plus_u_method_id)))
1686  WRITE (unit=output_unit, fmt="(T2,A)") &
1687  "DFT+U| Check atomic kind information for details"
1688  CALL section_release(section)
1689  END IF
1690 
1691  WRITE (unit=output_unit, fmt="(A)") ""
1692  CALL xc_write(output_unit, xc_section, dft_control%lsd)
1693 
1694  IF (dft_control%apply_period_efield) THEN
1695  WRITE (unit=output_unit, fmt="(A)") ""
1696  IF (dft_control%period_efield%displacement_field) THEN
1697  WRITE (unit=output_unit, fmt="(T2,A)") &
1698  "PERIODIC_EFIELD| Use displacement field formulation"
1699  WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
1700  "PERIODIC_EFIELD| Displacement field filter: x", &
1701  dft_control%period_efield%d_filter(1), &
1702  "PERIODIC_EFIELD| y", &
1703  dft_control%period_efield%d_filter(2), &
1704  "PERIODIC_EFIELD| z", &
1705  dft_control%period_efield%d_filter(3)
1706  END IF
1707  WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
1708  "PERIODIC_EFIELD| Polarisation vector: x", &
1709  dft_control%period_efield%polarisation(1), &
1710  "PERIODIC_EFIELD| y", &
1711  dft_control%period_efield%polarisation(2), &
1712  "PERIODIC_EFIELD| z", &
1713  dft_control%period_efield%polarisation(3), &
1714  "PERIODIC_EFIELD| Intensity [a.u.]:", &
1715  dft_control%period_efield%strength
1716  IF (sqrt(dot_product(dft_control%period_efield%polarisation, &
1717  dft_control%period_efield%polarisation)) < epsilon(0.0_dp)) THEN
1718  cpabort("Invalid (too small) polarisation vector specified for PERIODIC_EFIELD")
1719  END IF
1720  END IF
1721 
1722  IF (dft_control%do_sccs) THEN
1723  WRITE (unit=output_unit, fmt="(/,T2,A)") &
1724  "SCCS| Self-consistent continuum solvation model"
1725  WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
1726  "SCCS| Relative permittivity of the solvent (medium)", &
1727  dft_control%sccs_control%epsilon_solvent, &
1728  "SCCS| Absolute permittivity [a.u.]", &
1729  dft_control%sccs_control%epsilon_solvent/fourpi
1730  SELECT CASE (dft_control%sccs_control%method_id)
1731  CASE (sccs_andreussi)
1732  WRITE (unit=output_unit, fmt="(T2,A,/,(T2,A,T61,ES20.6))") &
1733  "SCCS| Dielectric function proposed by Andreussi et al.", &
1734  "SCCS| rho_max", dft_control%sccs_control%rho_max, &
1735  "SCCS| rho_min", dft_control%sccs_control%rho_min
1736  CASE (sccs_fattebert_gygi)
1737  WRITE (unit=output_unit, fmt="(T2,A,/,(T2,A,T61,ES20.6))") &
1738  "SCCS| Dielectric function proposed by Fattebert and Gygi", &
1739  "SCCS| beta", dft_control%sccs_control%beta, &
1740  "SCCS| rho_zero", dft_control%sccs_control%rho_zero
1741  CASE DEFAULT
1742  cpabort("Invalid SCCS model specified. Please, check your input!")
1743  END SELECT
1744  SELECT CASE (dft_control%sccs_control%derivative_method)
1745  CASE (sccs_derivative_fft)
1746  WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
1747  "SCCS| Numerical derivative calculation", &
1748  adjustr("FFT")
1749  CASE (sccs_derivative_cd3)
1750  WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
1751  "SCCS| Numerical derivative calculation", &
1752  adjustr("3-point stencil central differences")
1753  CASE (sccs_derivative_cd5)
1754  WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
1755  "SCCS| Numerical derivative calculation", &
1756  adjustr("5-point stencil central differences")
1757  CASE (sccs_derivative_cd7)
1758  WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
1759  "SCCS| Numerical derivative calculation", &
1760  adjustr("7-point stencil central differences")
1761  CASE DEFAULT
1762  CALL cp_abort(__location__, &
1763  "Invalid derivative method specified for SCCS model. "// &
1764  "Please, check your input!")
1765  END SELECT
1766  WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
1767  "SCCS| Repulsion parameter alpha [mN/m] = [dyn/cm]", &
1768  cp_unit_from_cp2k(dft_control%sccs_control%alpha_solvent, "mN/m")
1769  WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
1770  "SCCS| Dispersion parameter beta [GPa]", &
1771  cp_unit_from_cp2k(dft_control%sccs_control%beta_solvent, "GPa")
1772  WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
1773  "SCCS| Surface tension gamma [mN/m] = [dyn/cm]", &
1774  cp_unit_from_cp2k(dft_control%sccs_control%gamma_solvent, "mN/m")
1775  WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
1776  "SCCS| Mixing parameter applied during the iteration cycle", &
1777  dft_control%sccs_control%mixing
1778  WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
1779  "SCCS| Tolerance for the convergence of the SCCS iteration cycle", &
1780  dft_control%sccs_control%eps_sccs
1781  WRITE (unit=output_unit, fmt="(T2,A,T61,I20)") &
1782  "SCCS| Maximum number of iteration steps", &
1783  dft_control%sccs_control%max_iter
1784  WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
1785  "SCCS| SCF convergence threshold for starting the SCCS iteration", &
1786  dft_control%sccs_control%eps_scf
1787  WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
1788  "SCCS| Numerical increment for the cavity surface calculation", &
1789  dft_control%sccs_control%delta_rho
1790  END IF
1791 
1792  WRITE (unit=output_unit, fmt="(A)") ""
1793 
1794  END IF
1795 
1796  CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
1797  "PRINT%DFT_CONTROL_PARAMETERS")
1798 
1799  CALL timestop(handle)
1800 
1801  END SUBROUTINE write_dft_control
1802 
1803 ! **************************************************************************************************
1804 !> \brief Write the ADMM control parameters to the output unit.
1805 !> \param admm_control ...
1806 !> \param dft_section ...
1807 ! **************************************************************************************************
1808  SUBROUTINE write_admm_control(admm_control, dft_section)
1809  TYPE(admm_control_type), POINTER :: admm_control
1810  TYPE(section_vals_type), POINTER :: dft_section
1811 
1812  INTEGER :: iounit
1813  TYPE(cp_logger_type), POINTER :: logger
1814 
1815  NULLIFY (logger)
1816  logger => cp_get_default_logger()
1817 
1818  iounit = cp_print_key_unit_nr(logger, dft_section, &
1819  "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
1820 
1821  IF (iounit > 0) THEN
1822 
1823  SELECT CASE (admm_control%admm_type)
1824  CASE (no_admm_type)
1825  WRITE (unit=iounit, fmt="(/,T2,A,T77,A)") "ADMM| Specific ADMM type specified", "NONE"
1826  CASE (admm1_type)
1827  WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM1"
1828  CASE (admm2_type)
1829  WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM2"
1830  CASE (admms_type)
1831  WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMS"
1832  CASE (admmp_type)
1833  WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMP"
1834  CASE (admmq_type)
1835  WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMQ"
1836  CASE DEFAULT
1837  cpabort("admm_type")
1838  END SELECT
1839 
1840  SELECT CASE (admm_control%purification_method)
1841  CASE (do_admm_purify_none)
1842  WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Density matrix purification method", "NONE"
1843  CASE (do_admm_purify_cauchy)
1844  WRITE (unit=iounit, fmt="(T2,A,T75,A)") "ADMM| Density matrix purification method", "Cauchy"
1845  CASE (do_admm_purify_cauchy_subspace)
1846  WRITE (unit=iounit, fmt="(T2,A,T66,A)") "ADMM| Density matrix purification method", "Cauchy subspace"
1847  CASE (do_admm_purify_mo_diag)
1848  WRITE (unit=iounit, fmt="(T2,A,T63,A)") "ADMM| Density matrix purification method", "MO diagonalization"
1849  CASE (do_admm_purify_mo_no_diag)
1850  WRITE (unit=iounit, fmt="(T2,A,T71,A)") "ADMM| Density matrix purification method", "MO no diag"
1851  CASE (do_admm_purify_mcweeny)
1852  WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Density matrix purification method", "McWeeny"
1853  CASE (do_admm_purify_none_dm)
1854  WRITE (unit=iounit, fmt="(T2,A,T73,A)") "ADMM| Density matrix purification method", "NONE(DM)"
1855  CASE DEFAULT
1856  cpabort("admm_purification_method")
1857  END SELECT
1858 
1859  SELECT CASE (admm_control%method)
1860  CASE (do_admm_basis_projection)
1861  WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Orbital projection on ADMM basis"
1862  CASE (do_admm_blocking_purify_full)
1863  WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Blocked Fock matrix projection with full purification"
1864  CASE (do_admm_blocked_projection)
1865  WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Blocked Fock matrix projection"
1866  CASE (do_admm_charge_constrained_projection)
1867  WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Orbital projection with charge constrain"
1868  CASE DEFAULT
1869  cpabort("admm method")
1870  END SELECT
1871 
1872  SELECT CASE (admm_control%scaling_model)
1873  CASE (do_admm_exch_scaling_none)
1874  CASE (do_admm_exch_scaling_merlot)
1875  WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Use Merlot (2014) scaling model"
1876  CASE DEFAULT
1877  cpabort("admm scaling_model")
1878  END SELECT
1879 
1880  WRITE (unit=iounit, fmt="(T2,A,T61,G20.10)") "ADMM| eps_filter", admm_control%eps_filter
1881 
1882  SELECT CASE (admm_control%aux_exch_func)
1883  CASE (do_admm_aux_exch_func_none)
1884  WRITE (unit=iounit, fmt="(T2,A)") "ADMM| No exchange functional correction term used"
1885  CASE (do_admm_aux_exch_func_default, do_admm_aux_exch_func_default_libxc)
1886  WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "(W)PBEX"
1887  CASE (do_admm_aux_exch_func_pbex, do_admm_aux_exch_func_pbex_libxc)
1888  WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "PBEX"
1889  CASE (do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc)
1890  WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "OPTX"
1891  CASE (do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc)
1892  WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "Becke88"
1893  CASE (do_admm_aux_exch_func_sx_libxc)
1894  WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "SlaterX"
1895  CASE DEFAULT
1896  cpabort("admm aux_exch_func")
1897  END SELECT
1898 
1899  WRITE (unit=iounit, fmt="(A)") ""
1900 
1901  END IF
1902 
1903  CALL cp_print_key_finished_output(iounit, logger, dft_section, &
1904  "PRINT%DFT_CONTROL_PARAMETERS")
1905  END SUBROUTINE write_admm_control
1906 
1907 ! **************************************************************************************************
1908 !> \brief Write the xTB control parameters to the output unit.
1909 !> \param xtb_control ...
1910 !> \param dft_section ...
1911 ! **************************************************************************************************
1912  SUBROUTINE write_xtb_control(xtb_control, dft_section)
1913  TYPE(xtb_control_type), POINTER :: xtb_control
1914  TYPE(section_vals_type), POINTER :: dft_section
1915 
1916  CHARACTER(len=*), PARAMETER :: routinen = 'write_xtb_control'
1917 
1918  INTEGER :: handle, output_unit
1919  TYPE(cp_logger_type), POINTER :: logger
1920 
1921  CALL timeset(routinen, handle)
1922  NULLIFY (logger)
1923  logger => cp_get_default_logger()
1924 
1925  output_unit = cp_print_key_unit_nr(logger, dft_section, &
1926  "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
1927 
1928  IF (output_unit > 0) THEN
1929 
1930  WRITE (unit=output_unit, fmt="(/,T2,A,T31,A50)") &
1931  "xTB| Parameter file", adjustr(trim(xtb_control%parameter_file_name))
1932  WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
1933  "xTB| Basis expansion STO-NG", xtb_control%sto_ng
1934  WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
1935  "xTB| Basis expansion STO-NG for Hydrogen", xtb_control%h_sto_ng
1936  WRITE (unit=output_unit, fmt="(T2,A,T71,L10)") &
1937  "xTB| Halogen interaction potential", xtb_control%xb_interaction
1938  WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
1939  "xTB| Halogen interaction potential cutoff radius", xtb_control%xb_radius
1940  WRITE (unit=output_unit, fmt="(T2,A,T71,L10)") &
1941  "xTB| Nonbonded interactions", xtb_control%do_nonbonded
1942  WRITE (unit=output_unit, fmt="(T2,A,T31,A50)") &
1943  "xTB| D3 Dispersion: Parameter file", adjustr(trim(xtb_control%dispersion_parameter_file))
1944  WRITE (unit=output_unit, fmt="(T2,A,T51,3F10.3)") &
1945  "xTB| Huckel constants ks kp kd", xtb_control%ks, xtb_control%kp, xtb_control%kd
1946  WRITE (unit=output_unit, fmt="(T2,A,T61,2F10.3)") &
1947  "xTB| Huckel constants ksp k2sh", xtb_control%ksp, xtb_control%k2sh
1948  WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
1949  "xTB| Mataga-Nishimoto exponent", xtb_control%kg
1950  WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
1951  "xTB| Repulsion potential exponent", xtb_control%kf
1952  WRITE (unit=output_unit, fmt="(T2,A,T51,3F10.3)") &
1953  "xTB| Coordination number scaling kcn(s) kcn(p) kcn(d)", &
1954  xtb_control%kcns, xtb_control%kcnp, xtb_control%kcnd
1955  WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
1956  "xTB| Electronegativity scaling", xtb_control%ken
1957  WRITE (unit=output_unit, fmt="(T2,A,T61,2F10.3)") &
1958  "xTB| Halogen potential scaling kxr kx2", xtb_control%kxr, xtb_control%kx2
1959  WRITE (unit=output_unit, fmt="(/)")
1960 
1961  END IF
1962 
1963  CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
1964  "PRINT%DFT_CONTROL_PARAMETERS")
1965 
1966  CALL timestop(handle)
1967 
1968  END SUBROUTINE write_xtb_control
1969 
1970 ! **************************************************************************************************
1971 !> \brief Purpose: Write the QS control parameters to the output unit.
1972 !> \param qs_control ...
1973 !> \param dft_section ...
1974 ! **************************************************************************************************
1975  SUBROUTINE write_qs_control(qs_control, dft_section)
1976  TYPE(qs_control_type), INTENT(IN) :: qs_control
1977  TYPE(section_vals_type), POINTER :: dft_section
1978 
1979  CHARACTER(len=*), PARAMETER :: routinen = 'write_qs_control'
1980 
1981  CHARACTER(len=20) :: method, quadrature
1982  INTEGER :: handle, i, igrid_level, ngrid_level, &
1983  output_unit
1984  TYPE(cp_logger_type), POINTER :: logger
1985  TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
1986  TYPE(enumeration_type), POINTER :: enum
1987  TYPE(keyword_type), POINTER :: keyword
1988  TYPE(section_type), POINTER :: qs_section
1989  TYPE(section_vals_type), POINTER :: print_section_vals, qs_section_vals
1990 
1991  IF (qs_control%semi_empirical) RETURN
1992  IF (qs_control%dftb) RETURN
1993  IF (qs_control%xtb) RETURN
1994  CALL timeset(routinen, handle)
1995  NULLIFY (logger, print_section_vals, qs_section, qs_section_vals)
1996  logger => cp_get_default_logger()
1997  print_section_vals => section_vals_get_subs_vals(dft_section, "PRINT")
1998  qs_section_vals => section_vals_get_subs_vals(dft_section, "QS")
1999  CALL section_vals_get(qs_section_vals, section=qs_section)
2000 
2001  NULLIFY (enum, keyword)
2002  keyword => section_get_keyword(qs_section, "METHOD")
2003  CALL keyword_get(keyword, enum=enum)
2004  method = enum_i2c(enum, qs_control%method_id)
2005 
2006  NULLIFY (enum, keyword)
2007  keyword => section_get_keyword(qs_section, "QUADRATURE")
2008  CALL keyword_get(keyword, enum=enum)
2009  quadrature = enum_i2c(enum, qs_control%gapw_control%quadrature)
2010 
2011  output_unit = cp_print_key_unit_nr(logger, print_section_vals, &
2012  "DFT_CONTROL_PARAMETERS", extension=".Log")
2013  IF (output_unit > 0) THEN
2014  ngrid_level = SIZE(qs_control%e_cutoff)
2015  WRITE (unit=output_unit, fmt="(/,T2,A,T61,A20)") &
2016  "QS| Method:", adjustr(method)
2017  IF (qs_control%pw_grid_opt%spherical) THEN
2018  WRITE (unit=output_unit, fmt="(T2,A,T61,A)") &
2019  "QS| Density plane wave grid type", " SPHERICAL HALFSPACE"
2020  ELSE IF (qs_control%pw_grid_opt%fullspace) THEN
2021  WRITE (unit=output_unit, fmt="(T2,A,T57,A)") &
2022  "QS| Density plane wave grid type", " NON-SPHERICAL FULLSPACE"
2023  ELSE
2024  WRITE (unit=output_unit, fmt="(T2,A,T57,A)") &
2025  "QS| Density plane wave grid type", " NON-SPHERICAL HALFSPACE"
2026  END IF
2027  WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2028  "QS| Number of grid levels:", SIZE(qs_control%e_cutoff)
2029  IF (ngrid_level == 1) THEN
2030  WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2031  "QS| Density cutoff [a.u.]:", qs_control%e_cutoff(1)
2032  ELSE
2033  WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2034  "QS| Density cutoff [a.u.]:", qs_control%cutoff
2035  IF (qs_control%commensurate_mgrids) &
2036  WRITE (unit=output_unit, fmt="(T2,A)") "QS| Using commensurate multigrids"
2037  WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2038  "QS| Multi grid cutoff [a.u.]: 1) grid level", qs_control%e_cutoff(1)
2039  WRITE (unit=output_unit, fmt="(T2,A,I3,A,T71,F10.1)") &
2040  ("QS| ", igrid_level, ") grid level", &
2041  qs_control%e_cutoff(igrid_level), &
2042  igrid_level=2, SIZE(qs_control%e_cutoff))
2043  END IF
2044  IF (qs_control%pao) THEN
2045  WRITE (unit=output_unit, fmt="(T2,A)") "QS| PAO active"
2046  END IF
2047  WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2048  "QS| Grid level progression factor:", qs_control%progression_factor
2049  WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2050  "QS| Relative density cutoff [a.u.]:", qs_control%relative_cutoff
2051  WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2052  "QS| Interaction thresholds: eps_pgf_orb:", &
2053  qs_control%eps_pgf_orb, &
2054  "QS| eps_filter_matrix:", &
2055  qs_control%eps_filter_matrix, &
2056  "QS| eps_core_charge:", &
2057  qs_control%eps_core_charge, &
2058  "QS| eps_rho_gspace:", &
2059  qs_control%eps_rho_gspace, &
2060  "QS| eps_rho_rspace:", &
2061  qs_control%eps_rho_rspace, &
2062  "QS| eps_gvg_rspace:", &
2063  qs_control%eps_gvg_rspace, &
2064  "QS| eps_ppl:", &
2065  qs_control%eps_ppl, &
2066  "QS| eps_ppnl:", &
2067  qs_control%eps_ppnl
2068  IF (qs_control%gapw) THEN
2069  SELECT CASE (qs_control%gapw_control%basis_1c)
2070  CASE (gapw_1c_orb)
2071  WRITE (unit=output_unit, fmt="(T2,A)") &
2072  "QS| GAPW| One center basis from orbital basis primitives"
2073  CASE (gapw_1c_small)
2074  WRITE (unit=output_unit, fmt="(T2,A)") &
2075  "QS| GAPW| One center basis extended with primitives (small:s)"
2076  CASE (gapw_1c_medium)
2077  WRITE (unit=output_unit, fmt="(T2,A)") &
2078  "QS| GAPW| One center basis extended with primitives (medium:sp)"
2079  CASE (gapw_1c_large)
2080  WRITE (unit=output_unit, fmt="(T2,A)") &
2081  "QS| GAPW| One center basis extended with primitives (large:spd)"
2082  CASE (gapw_1c_very_large)
2083  WRITE (unit=output_unit, fmt="(T2,A)") &
2084  "QS| GAPW| One center basis extended with primitives (very large:spdf)"
2085  CASE DEFAULT
2086  cpabort("basis_1c incorrect")
2087  END SELECT
2088  WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2089  "QS| GAPW| eps_fit:", &
2090  qs_control%gapw_control%eps_fit, &
2091  "QS| GAPW| eps_iso:", &
2092  qs_control%gapw_control%eps_iso, &
2093  "QS| GAPW| eps_svd:", &
2094  qs_control%gapw_control%eps_svd, &
2095  "QS| GAPW| eps_cpc:", &
2096  qs_control%gapw_control%eps_cpc
2097  WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2098  "QS| GAPW| atom-r-grid: quadrature:", &
2099  adjustr(quadrature)
2100  WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2101  "QS| GAPW| atom-s-grid: max l :", &
2102  qs_control%gapw_control%lmax_sphere, &
2103  "QS| GAPW| max_l_rho0 :", &
2104  qs_control%gapw_control%lmax_rho0
2105  IF (qs_control%gapw_control%non_paw_atoms) THEN
2106  WRITE (unit=output_unit, fmt="(T2,A)") &
2107  "QS| GAPW| At least one kind is NOT PAW, i.e. it has only soft AO "
2108  END IF
2109  IF (qs_control%gapw_control%nopaw_as_gpw) THEN
2110  WRITE (unit=output_unit, fmt="(T2,A)") &
2111  "QS| GAPW| The NOT PAW atoms are treated fully GPW"
2112  END IF
2113  END IF
2114  IF (qs_control%gapw_xc) THEN
2115  SELECT CASE (qs_control%gapw_control%basis_1c)
2116  CASE (gapw_1c_orb)
2117  WRITE (unit=output_unit, fmt="(T2,A)") &
2118  "QS| GAPW_XC| One center basis from orbital basis primitives"
2119  CASE (gapw_1c_small)
2120  WRITE (unit=output_unit, fmt="(T2,A)") &
2121  "QS| GAPW_XC| One center basis extended with primitives (small:s)"
2122  CASE (gapw_1c_medium)
2123  WRITE (unit=output_unit, fmt="(T2,A)") &
2124  "QS| GAPW_XC| One center basis extended with primitives (medium:sp)"
2125  CASE (gapw_1c_large)
2126  WRITE (unit=output_unit, fmt="(T2,A)") &
2127  "QS| GAPW_XC| One center basis extended with primitives (large:spd)"
2128  CASE (gapw_1c_very_large)
2129  WRITE (unit=output_unit, fmt="(T2,A)") &
2130  "QS| GAPW_XC| One center basis extended with primitives (very large:spdf)"
2131  CASE DEFAULT
2132  cpabort("basis_1c incorrect")
2133  END SELECT
2134  WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2135  "QS| GAPW_XC| eps_fit:", &
2136  qs_control%gapw_control%eps_fit, &
2137  "QS| GAPW_XC| eps_iso:", &
2138  qs_control%gapw_control%eps_iso, &
2139  "QS| GAPW_XC| eps_svd:", &
2140  qs_control%gapw_control%eps_svd
2141  WRITE (unit=output_unit, fmt="(T2,A,T55,A30)") &
2142  "QS| GAPW_XC|atom-r-grid: quadrature:", &
2143  enum_i2c(enum, qs_control%gapw_control%quadrature)
2144  WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2145  "QS| GAPW_XC| atom-s-grid: max l :", &
2146  qs_control%gapw_control%lmax_sphere
2147  END IF
2148  IF (qs_control%mulliken_restraint) THEN
2149  WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2150  "QS| Mulliken restraint target", qs_control%mulliken_restraint_control%target
2151  WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2152  "QS| Mulliken restraint strength", qs_control%mulliken_restraint_control%strength
2153  WRITE (unit=output_unit, fmt="(T2,A,T73,I8)") &
2154  "QS| Mulliken restraint atoms: ", qs_control%mulliken_restraint_control%natoms
2155  WRITE (unit=output_unit, fmt="(5I8)") qs_control%mulliken_restraint_control%atoms
2156  END IF
2157  IF (qs_control%ddapc_restraint) THEN
2158  DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2159  ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
2160  IF (SIZE(qs_control%ddapc_restraint_control) .GT. 1) &
2161  WRITE (unit=output_unit, fmt="(T2,A,T3,I8)") &
2162  "QS| parameters for DDAPC restraint number", i
2163  WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2164  "QS| ddapc restraint target", ddapc_restraint_control%target
2165  WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2166  "QS| ddapc restraint strength", ddapc_restraint_control%strength
2167  WRITE (unit=output_unit, fmt="(T2,A,T73,I8)") &
2168  "QS| ddapc restraint atoms: ", ddapc_restraint_control%natoms
2169  WRITE (unit=output_unit, fmt="(5I8)") ddapc_restraint_control%atoms
2170  WRITE (unit=output_unit, fmt="(T2,A)") "Coefficients:"
2171  WRITE (unit=output_unit, fmt="(5F6.2)") ddapc_restraint_control%coeff
2172  SELECT CASE (ddapc_restraint_control%functional_form)
2173  CASE (do_ddapc_restraint)
2174  WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2175  "QS| ddapc restraint functional form :", "RESTRAINT"
2176  CASE (do_ddapc_constraint)
2177  WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2178  "QS| ddapc restraint functional form :", "CONSTRAINT"
2179  CASE DEFAULT
2180  cpabort("Unknown ddapc restraint")
2181  END SELECT
2182  END DO
2183  END IF
2184  IF (qs_control%s2_restraint) THEN
2185  WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2186  "QS| s2 restraint target", qs_control%s2_restraint_control%target
2187  WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2188  "QS| s2 restraint strength", qs_control%s2_restraint_control%strength
2189  SELECT CASE (qs_control%s2_restraint_control%functional_form)
2190  CASE (do_s2_restraint)
2191  WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2192  "QS| s2 restraint functional form :", "RESTRAINT"
2193  cpabort("Not yet implemented")
2194  CASE (do_s2_constraint)
2195  WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2196  "QS| s2 restraint functional form :", "CONSTRAINT"
2197  CASE DEFAULT
2198  cpabort("Unknown ddapc restraint")
2199  END SELECT
2200  END IF
2201  END IF
2202  CALL cp_print_key_finished_output(output_unit, logger, print_section_vals, &
2203  "DFT_CONTROL_PARAMETERS")
2204 
2205  CALL timestop(handle)
2206 
2207  END SUBROUTINE write_qs_control
2208 
2209 ! **************************************************************************************************
2210 !> \brief reads the input parameters needed for ddapc.
2211 !> \param qs_control ...
2212 !> \param qs_section ...
2213 !> \param ddapc_restraint_section ...
2214 !> \author fschiff
2215 !> \note
2216 !> either reads DFT%QS%DDAPC_RESTRAINT or PROPERTIES%ET_coupling
2217 !> if(qs_section is present the DFT part is read, if ddapc_restraint_section
2218 !> is present ET_COUPLING is read. Avoid having both!!!
2219 ! **************************************************************************************************
2220  SUBROUTINE read_ddapc_section(qs_control, qs_section, ddapc_restraint_section)
2221 
2222  TYPE(qs_control_type), INTENT(INOUT) :: qs_control
2223  TYPE(section_vals_type), OPTIONAL, POINTER :: qs_section, ddapc_restraint_section
2224 
2225  INTEGER :: i, j, jj, k, n_rep
2226  INTEGER, DIMENSION(:), POINTER :: tmplist
2227  REAL(kind=dp), DIMENSION(:), POINTER :: rtmplist
2228  TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
2229  TYPE(section_vals_type), POINTER :: ddapc_section
2230 
2231  IF (PRESENT(ddapc_restraint_section)) THEN
2232  IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
2233  IF (SIZE(qs_control%ddapc_restraint_control) .GE. 2) &
2234  cpabort("ET_COUPLING cannot be used in combination with a normal restraint")
2235  ELSE
2236  ddapc_section => ddapc_restraint_section
2237  ALLOCATE (qs_control%ddapc_restraint_control(1))
2238  END IF
2239  END IF
2240 
2241  IF (PRESENT(qs_section)) THEN
2242  NULLIFY (ddapc_section)
2243  ddapc_section => section_vals_get_subs_vals(qs_section, &
2244  "DDAPC_RESTRAINT")
2245  END IF
2246 
2247  DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2248 
2249  CALL ddapc_control_create(qs_control%ddapc_restraint_control(i))
2250  ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
2251 
2252  CALL section_vals_val_get(ddapc_section, "STRENGTH", i_rep_section=i, &
2253  r_val=ddapc_restraint_control%strength)
2254  CALL section_vals_val_get(ddapc_section, "TARGET", i_rep_section=i, &
2255  r_val=ddapc_restraint_control%target)
2256  CALL section_vals_val_get(ddapc_section, "FUNCTIONAL_FORM", i_rep_section=i, &
2257  i_val=ddapc_restraint_control%functional_form)
2258  CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2259  n_rep_val=n_rep)
2260  CALL section_vals_val_get(ddapc_section, "TYPE_OF_DENSITY", i_rep_section=i, &
2261  i_val=ddapc_restraint_control%density_type)
2262 
2263  jj = 0
2264  DO k = 1, n_rep
2265  CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2266  i_rep_val=k, i_vals=tmplist)
2267  DO j = 1, SIZE(tmplist)
2268  jj = jj + 1
2269  END DO
2270  END DO
2271  IF (jj < 1) cpabort("Need at least 1 atom to use ddapc constraints")
2272  ddapc_restraint_control%natoms = jj
2273  IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
2274  DEALLOCATE (ddapc_restraint_control%atoms)
2275  ALLOCATE (ddapc_restraint_control%atoms(ddapc_restraint_control%natoms))
2276  jj = 0
2277  DO k = 1, n_rep
2278  CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2279  i_rep_val=k, i_vals=tmplist)
2280  DO j = 1, SIZE(tmplist)
2281  jj = jj + 1
2282  ddapc_restraint_control%atoms(jj) = tmplist(j)
2283  END DO
2284  END DO
2285 
2286  IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
2287  DEALLOCATE (ddapc_restraint_control%coeff)
2288  ALLOCATE (ddapc_restraint_control%coeff(ddapc_restraint_control%natoms))
2289  ddapc_restraint_control%coeff = 1.0_dp
2290 
2291  CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
2292  n_rep_val=n_rep)
2293  jj = 0
2294  DO k = 1, n_rep
2295  CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
2296  i_rep_val=k, r_vals=rtmplist)
2297  DO j = 1, SIZE(rtmplist)
2298  jj = jj + 1
2299  IF (jj > ddapc_restraint_control%natoms) &
2300  cpabort("Need the same number of coeff as there are atoms ")
2301  ddapc_restraint_control%coeff(jj) = rtmplist(j)
2302  END DO
2303  END DO
2304  IF (jj < ddapc_restraint_control%natoms .AND. jj .NE. 0) &
2305  cpabort("Need no or the same number of coeff as there are atoms.")
2306  END DO
2307  k = 0
2308  DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2309  IF (qs_control%ddapc_restraint_control(i)%functional_form == &
2310  do_ddapc_constraint) k = k + 1
2311  END DO
2312  IF (k == 2) CALL cp_abort(__location__, &
2313  "Only a single constraint possible yet, try to use restraints instead ")
2314 
2315  END SUBROUTINE read_ddapc_section
2316 
2317 ! **************************************************************************************************
2318 !> \brief ...
2319 !> \param dft_control ...
2320 !> \param efield_section ...
2321 ! **************************************************************************************************
2322  SUBROUTINE read_efield_sections(dft_control, efield_section)
2323  TYPE(dft_control_type), POINTER :: dft_control
2324  TYPE(section_vals_type), POINTER :: efield_section
2325 
2326  CHARACTER(len=default_path_length) :: file_name
2327  INTEGER :: i, io, j, n, unit_nr
2328  REAL(kind=dp), DIMENSION(:), POINTER :: tmp_vals
2329  TYPE(efield_type), POINTER :: efield
2330  TYPE(section_vals_type), POINTER :: tmp_section
2331 
2332  DO i = 1, SIZE(dft_control%efield_fields)
2333  NULLIFY (dft_control%efield_fields(i)%efield)
2334  ALLOCATE (dft_control%efield_fields(i)%efield)
2335  efield => dft_control%efield_fields(i)%efield
2336  NULLIFY (efield%envelop_i_vars, efield%envelop_r_vars)
2337  CALL section_vals_val_get(efield_section, "INTENSITY", i_rep_section=i, &
2338  r_val=efield%strength)
2339 
2340  CALL section_vals_val_get(efield_section, "POLARISATION", i_rep_section=i, &
2341  r_vals=tmp_vals)
2342  ALLOCATE (efield%polarisation(SIZE(tmp_vals)))
2343  efield%polarisation = tmp_vals
2344  CALL section_vals_val_get(efield_section, "PHASE", i_rep_section=i, &
2345  r_val=efield%phase_offset)
2346  CALL section_vals_val_get(efield_section, "ENVELOP", i_rep_section=i, &
2347  i_val=efield%envelop_id)
2348  CALL section_vals_val_get(efield_section, "WAVELENGTH", i_rep_section=i, &
2349  r_val=efield%wavelength)
2350  CALL section_vals_val_get(efield_section, "VEC_POT_INITIAL", i_rep_section=i, &
2351  r_vals=tmp_vals)
2352  efield%vec_pot_initial = tmp_vals
2353 
2354  IF (efield%envelop_id == constant_env) THEN
2355  ALLOCATE (efield%envelop_i_vars(2))
2356  tmp_section => section_vals_get_subs_vals(efield_section, "CONSTANT_ENV", i_rep_section=i)
2357  CALL section_vals_val_get(tmp_section, "START_STEP", &
2358  i_val=efield%envelop_i_vars(1))
2359  CALL section_vals_val_get(tmp_section, "END_STEP", &
2360  i_val=efield%envelop_i_vars(2))
2361  ELSE IF (efield%envelop_id == gaussian_env) THEN
2362  ALLOCATE (efield%envelop_r_vars(2))
2363  tmp_section => section_vals_get_subs_vals(efield_section, "GAUSSIAN_ENV", i_rep_section=i)
2364  CALL section_vals_val_get(tmp_section, "T0", &
2365  r_val=efield%envelop_r_vars(1))
2366  CALL section_vals_val_get(tmp_section, "SIGMA", &
2367  r_val=efield%envelop_r_vars(2))
2368  ELSE IF (efield%envelop_id == ramp_env) THEN
2369  ALLOCATE (efield%envelop_i_vars(4))
2370  tmp_section => section_vals_get_subs_vals(efield_section, "RAMP_ENV", i_rep_section=i)
2371  CALL section_vals_val_get(tmp_section, "START_STEP_IN", &
2372  i_val=efield%envelop_i_vars(1))
2373  CALL section_vals_val_get(tmp_section, "END_STEP_IN", &
2374  i_val=efield%envelop_i_vars(2))
2375  CALL section_vals_val_get(tmp_section, "START_STEP_OUT", &
2376  i_val=efield%envelop_i_vars(3))
2377  CALL section_vals_val_get(tmp_section, "END_STEP_OUT", &
2378  i_val=efield%envelop_i_vars(4))
2379  ELSE IF (efield%envelop_id == custom_env) THEN
2380  tmp_section => section_vals_get_subs_vals(efield_section, "CUSTOM_ENV", i_rep_section=i)
2381  CALL section_vals_val_get(tmp_section, "EFIELD_FILE_NAME", c_val=file_name)
2382  CALL open_file(file_name=trim(file_name), file_action="READ", file_status="OLD", unit_number=unit_nr)
2383  !Determine the number of lines in file
2384  n = 0
2385  DO WHILE (.true.)
2386  READ (unit_nr, *, iostat=io)
2387  IF (io /= 0) EXIT
2388  n = n + 1
2389  END DO
2390  rewind(unit_nr)
2391  ALLOCATE (efield%envelop_r_vars(n + 1))
2392  !Store the timestep of the list in the first entry of the r_vars
2393  CALL section_vals_val_get(tmp_section, "TIMESTEP", r_val=efield%envelop_r_vars(1))
2394  !Read the file
2395  DO j = 2, n + 1
2396  READ (unit_nr, *) efield%envelop_r_vars(j)
2397  efield%envelop_r_vars(j) = cp_unit_to_cp2k(efield%envelop_r_vars(j), "volt/m")
2398  END DO
2399  CALL close_file(unit_nr)
2400  END IF
2401  END DO
2402  END SUBROUTINE read_efield_sections
2403 
2404 ! **************************************************************************************************
2405 !> \brief reads the input parameters needed real time propagation
2406 !> \param dft_control ...
2407 !> \param rtp_section ...
2408 !> \author fschiff
2409 ! **************************************************************************************************
2410  SUBROUTINE read_rtp_section(dft_control, rtp_section)
2411 
2412  TYPE(dft_control_type), INTENT(INOUT) :: dft_control
2413  TYPE(section_vals_type), POINTER :: rtp_section
2414 
2415  INTEGER, DIMENSION(:), POINTER :: tmp
2416  LOGICAL :: is_present
2417  TYPE(section_vals_type), POINTER :: proj_mo_section
2418 
2419  ALLOCATE (dft_control%rtp_control)
2420  CALL section_vals_val_get(rtp_section, "MAX_ITER", &
2421  i_val=dft_control%rtp_control%max_iter)
2422  CALL section_vals_val_get(rtp_section, "MAT_EXP", &
2423  i_val=dft_control%rtp_control%mat_exp)
2424  CALL section_vals_val_get(rtp_section, "ASPC_ORDER", &
2425  i_val=dft_control%rtp_control%aspc_order)
2426  CALL section_vals_val_get(rtp_section, "EXP_ACCURACY", &
2427  r_val=dft_control%rtp_control%eps_exp)
2428  CALL section_vals_val_get(rtp_section, "PROPAGATOR", &
2429  i_val=dft_control%rtp_control%propagator)
2430  CALL section_vals_val_get(rtp_section, "EPS_ITER", &
2431  r_val=dft_control%rtp_control%eps_ener)
2432  CALL section_vals_val_get(rtp_section, "INITIAL_WFN", &
2433  i_val=dft_control%rtp_control%initial_wfn)
2434  CALL section_vals_val_get(rtp_section, "HFX_BALANCE_IN_CORE", &
2435  l_val=dft_control%rtp_control%hfx_redistribute)
2436  CALL section_vals_val_get(rtp_section, "APPLY_WFN_MIX_INIT_RESTART", &
2437  l_val=dft_control%rtp_control%apply_wfn_mix_init_restart)
2438  CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE", &
2439  l_val=dft_control%rtp_control%apply_delta_pulse)
2440  CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE_MAG", &
2441  l_val=dft_control%rtp_control%apply_delta_pulse_mag)
2442  CALL section_vals_val_get(rtp_section, "VELOCITY_GAUGE", &
2443  l_val=dft_control%rtp_control%velocity_gauge)
2444  CALL section_vals_val_get(rtp_section, "VG_COM_NL", &
2445  l_val=dft_control%rtp_control%nl_gauge_transform)
2446  CALL section_vals_val_get(rtp_section, "PERIODIC", &
2447  l_val=dft_control%rtp_control%periodic)
2448  CALL section_vals_val_get(rtp_section, "DENSITY_PROPAGATION", &
2449  l_val=dft_control%rtp_control%linear_scaling)
2450  CALL section_vals_val_get(rtp_section, "MCWEENY_MAX_ITER", &
2451  i_val=dft_control%rtp_control%mcweeny_max_iter)
2452  CALL section_vals_val_get(rtp_section, "ACCURACY_REFINEMENT", &
2453  i_val=dft_control%rtp_control%acc_ref)
2454  CALL section_vals_val_get(rtp_section, "MCWEENY_EPS", &
2455  r_val=dft_control%rtp_control%mcweeny_eps)
2456  CALL section_vals_val_get(rtp_section, "DELTA_PULSE_SCALE", &
2457  r_val=dft_control%rtp_control%delta_pulse_scale)
2458  CALL section_vals_val_get(rtp_section, "DELTA_PULSE_DIRECTION", &
2459  i_vals=tmp)
2460  dft_control%rtp_control%delta_pulse_direction = tmp
2461  CALL section_vals_val_get(rtp_section, "SC_CHECK_START", &
2462  i_val=dft_control%rtp_control%sc_check_start)
2463  proj_mo_section => section_vals_get_subs_vals(rtp_section, "PRINT%PROJECTION_MO")
2464  CALL section_vals_get(proj_mo_section, explicit=is_present)
2465  IF (is_present) THEN
2466  IF (dft_control%rtp_control%linear_scaling) &
2467  CALL cp_abort(__location__, &
2468  "You have defined a time dependent projection of mos, but "// &
2469  "only the density matrix is propagated (DENSITY_PROPAGATION "// &
2470  ".TRUE.). Please either use MO-based real time DFT or do not "// &
2471  "define any PRINT%PROJECTION_MO section")
2472  dft_control%rtp_control%is_proj_mo = .true.
2473  ELSE
2474  dft_control%rtp_control%is_proj_mo = .false.
2475  END IF
2476 
2477  END SUBROUTINE read_rtp_section
2478 
2479 ! **************************************************************************************************
2480 !> \brief Parses the BLOCK_LIST keywords from the ADMM section
2481 !> \param admm_control ...
2482 !> \param dft_section ...
2483 ! **************************************************************************************************
2484  SUBROUTINE read_admm_block_list(admm_control, dft_section)
2485  TYPE(admm_control_type), POINTER :: admm_control
2486  TYPE(section_vals_type), POINTER :: dft_section
2487 
2488  INTEGER :: irep, list_size, n_rep
2489  INTEGER, DIMENSION(:), POINTER :: tmplist
2490 
2491  NULLIFY (tmplist)
2492 
2493  CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
2494  n_rep_val=n_rep)
2495 
2496  ALLOCATE (admm_control%blocks(n_rep))
2497 
2498  DO irep = 1, n_rep
2499  CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
2500  i_rep_val=irep, i_vals=tmplist)
2501  list_size = SIZE(tmplist)
2502  ALLOCATE (admm_control%blocks(irep)%list(list_size))
2503  admm_control%blocks(irep)%list(:) = tmplist(:)
2504  END DO
2505 
2506  END SUBROUTINE read_admm_block_list
2507 
2508 END MODULE cp_control_utils
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition: bibliography.F:28
bibliography::vandevondele2005b
integer, save, public vandevondele2005b
Definition: bibliography.F:43
bibliography::umari2002
integer, save, public umari2002
Definition: bibliography.F:43
bibliography::yin2017
integer, save, public yin2017
Definition: bibliography.F:43
bibliography::stewart2007
integer, save, public stewart2007
Definition: bibliography.F:43
bibliography::stengel2009
integer, save, public stengel2009
Definition: bibliography.F:43
bibliography::vandevondele2005a
integer, save, public vandevondele2005a
Definition: bibliography.F:43
bibliography::grimme2017
integer, save, public grimme2017
Definition: bibliography.F:43
bibliography::lippert1999
integer, save, public lippert1999
Definition: bibliography.F:43
bibliography::dewar1977
integer, save, public dewar1977
Definition: bibliography.F:43
bibliography::elstner1998
integer, save, public elstner1998
Definition: bibliography.F:43
bibliography::vanvoorhis2015
integer, save, public vanvoorhis2015
Definition: bibliography.F:43
bibliography::repasky2002
integer, save, public repasky2002
Definition: bibliography.F:43
bibliography::hu2007
integer, save, public hu2007
Definition: bibliography.F:43
bibliography::andreussi2012
integer, save, public andreussi2012
Definition: bibliography.F:43
bibliography::rocha2006
integer, save, public rocha2006
Definition: bibliography.F:43
bibliography::lippert1997
integer, save, public lippert1997
Definition: bibliography.F:43
bibliography::fattebert2002
integer, save, public fattebert2002
Definition: bibliography.F:43
bibliography::thiel1992
integer, save, public thiel1992
Definition: bibliography.F:43
bibliography::porezag1995
integer, save, public porezag1995
Definition: bibliography.F:43
bibliography::souza2002
integer, save, public souza2002
Definition: bibliography.F:43
bibliography::schenter2008
integer, save, public schenter2008
Definition: bibliography.F:43
bibliography::krack2000
integer, save, public krack2000
Definition: bibliography.F:43
bibliography::dewar1985
integer, save, public dewar1985
Definition: bibliography.F:43
bibliography::stewart1989
integer, save, public stewart1989
Definition: bibliography.F:43
bibliography::seifert1996
integer, save, public seifert1996
Definition: bibliography.F:43
bibliography::zhechkov2005
integer, save, public zhechkov2005
Definition: bibliography.F:43
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition: cp_control_types.F:12
cp_control_types::dft_control_create
subroutine, public dft_control_create(dft_control)
allocates and perform a very basic initialization
Definition: cp_control_types.F:767
cp_control_types::expot_control_create
subroutine, public expot_control_create(expot_control)
...
Definition: cp_control_types.F:1143
cp_control_types::maxwell_control_create
subroutine, public maxwell_control_create(maxwell_control)
...
Definition: cp_control_types.F:1172
cp_control_types::ddapc_control_create
subroutine, public ddapc_control_create(ddapc_restraint_control)
create the ddapc_restraint_type
Definition: cp_control_types.F:700
cp_control_types::admm_control_create
subroutine, public admm_control_create(admm_control)
...
Definition: cp_control_types.F:1119
cp_control_types::tddfpt_control_create
subroutine, public tddfpt_control_create(tddfpt_control)
...
Definition: cp_control_types.F:895
cp_control_utils
Utilities to set up the control types.
Definition: cp_control_utils.F:11
cp_control_utils::write_qs_control
subroutine, public write_qs_control(qs_control, dft_section)
Purpose: Write the QS control parameters to the output unit.
Definition: cp_control_utils.F:1976
cp_control_utils::read_tddfpt2_control
subroutine, public read_tddfpt2_control(t_control, t_section, qs_control)
Read TDDFPT-related input parameters.
Definition: cp_control_utils.F:1348
cp_control_utils::read_dft_control
subroutine, public read_dft_control(dft_control, dft_section)
...
Definition: cp_control_utils.F:101
cp_control_utils::read_qs_section
subroutine, public read_qs_section(qs_control, qs_section)
...
Definition: cp_control_utils.F:715
cp_control_utils::write_admm_control
subroutine, public write_admm_control(admm_control, dft_section)
Write the ADMM control parameters to the output unit.
Definition: cp_control_utils.F:1809
cp_control_utils::read_tddfpt_control
subroutine, public read_tddfpt_control(t_control, dft_section)
...
Definition: cp_control_utils.F:1309
cp_control_utils::write_dft_control
subroutine, public write_dft_control(dft_control, dft_section)
Write the DFT control parameters to the output unit.
Definition: cp_control_utils.F:1572
cp_control_utils::read_ddapc_section
subroutine, public read_ddapc_section(qs_control, qs_section, ddapc_restraint_section)
reads the input parameters needed for ddapc.
Definition: cp_control_utils.F:2221
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition: cp_control_utils.F:625
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition: cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition: cp_files.F:308
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition: cp_files.F:119
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition: cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition: cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition: cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition: cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition: cp_output_handling.F:1013
cp_units
unit conversion facility
Definition: cp_units.F:30
cp_units::cp_unit_from_cp2k
real(kind=dp) function, public cp_unit_from_cp2k(value, unit_str, defaults, power)
converts from the internal cp2k units to the given unit
Definition: cp_units.F:1179
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition: cp_units.F:1150
force_fields_input
Definition: force_fields_input.F:20
force_fields_input::read_gp_section
subroutine, public read_gp_section(nonbonded, section, start)
Reads the GENPOT - generic potential section.
Definition: force_fields_input.F:1366
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17
input_constants::sic_list_unpaired
integer, parameter, public sic_list_unpaired
Definition: input_constants.F:573
input_constants::sic_mauri_spz
integer, parameter, public sic_mauri_spz
Definition: input_constants.F:568
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition: input_constants.F:250
input_constants::do_admm_purify_mo_no_diag
integer, parameter, public do_admm_purify_mo_no_diag
Definition: input_constants.F:848
input_constants::do_se_lr_ewald_gks
integer, parameter, public do_se_lr_ewald_gks
Definition: input_constants.F:281
input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition: input_constants.F:863
input_constants::do_s2_restraint
integer, parameter, public do_s2_restraint
Definition: input_constants.F:754
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition: input_constants.F:848
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition: input_constants.F:250
input_constants::do_s2_constraint
integer, parameter, public do_s2_constraint
Definition: input_constants.F:754
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition: input_constants.F:496
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition: input_constants.F:250
input_constants::gapw_1c_large
integer, parameter, public gapw_1c_large
Definition: input_constants.F:229
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition: input_constants.F:250
input_constants::do_admm_purify_none_dm
integer, parameter, public do_admm_purify_none_dm
Definition: input_constants.F:848
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition: input_constants.F:250
input_constants::do_ddapc_constraint
integer, parameter, public do_ddapc_constraint
Definition: input_constants.F:714
input_constants::do_se_lr_none
integer, parameter, public do_se_lr_none
Definition: input_constants.F:281
input_constants::do_admm_purify_mcweeny
integer, parameter, public do_admm_purify_mcweeny
Definition: input_constants.F:848
input_constants::do_se_lr_ewald
integer, parameter, public do_se_lr_ewald
Definition: input_constants.F:281
input_constants::do_admm_blocking_purify_full
integer, parameter, public do_admm_blocking_purify_full
Definition: input_constants.F:857
input_constants::ramp_env
integer, parameter, public ramp_env
Definition: input_constants.F:931
input_constants::do_se_is_kdso_d
integer, parameter, public do_se_is_kdso_d
Definition: input_constants.F:277
input_constants::gapw_1c_medium
integer, parameter, public gapw_1c_medium
Definition: input_constants.F:229
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition: input_constants.F:863
input_constants::admm2_type
integer, parameter, public admm2_type
Definition: input_constants.F:878
input_constants::sic_list_all
integer, parameter, public sic_list_all
Definition: input_constants.F:573
input_constants::constant_env
integer, parameter, public constant_env
Definition: input_constants.F:931
input_constants::tddfpt_excitations
integer, parameter, public tddfpt_excitations
Definition: input_constants.F:590
input_constants::sic_eo
integer, parameter, public sic_eo
Definition: input_constants.F:568
input_constants::sccs_derivative_cd5
integer, parameter, public sccs_derivative_cd5
Definition: input_constants.F:1169
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition: input_constants.F:863
input_constants::no_admm_type
integer, parameter, public no_admm_type
Definition: input_constants.F:878
input_constants::do_admm_blocked_projection
integer, parameter, public do_admm_blocked_projection
Definition: input_constants.F:857
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition: input_constants.F:857
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition: input_constants.F:250
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition: input_constants.F:863
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition: input_constants.F:863
input_constants::gapw_1c_small
integer, parameter, public gapw_1c_small
Definition: input_constants.F:229
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition: input_constants.F:863
input_constants::do_admm_purify_cauchy_subspace
integer, parameter, public do_admm_purify_cauchy_subspace
Definition: input_constants.F:848
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition: input_constants.F:250
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition: input_constants.F:863
input_constants::admm1_type
integer, parameter, public admm1_type
Definition: input_constants.F:878
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition: input_constants.F:863
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition: input_constants.F:250
input_constants::gapw_1c_orb
integer, parameter, public gapw_1c_orb
Definition: input_constants.F:229
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition: input_constants.F:863
input_constants::do_pwgrid_ns_fullspace
integer, parameter, public do_pwgrid_ns_fullspace
Definition: input_constants.F:235
input_constants::gapw_1c_very_large
integer, parameter, public gapw_1c_very_large
Definition: input_constants.F:229
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition: input_constants.F:250
input_constants::admms_type
integer, parameter, public admms_type
Definition: input_constants.F:878
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition: input_constants.F:857
input_constants::do_admm_purify_cauchy
integer, parameter, public do_admm_purify_cauchy
Definition: input_constants.F:848
input_constants::sccs_fattebert_gygi
integer, parameter, public sccs_fattebert_gygi
Definition: input_constants.F:1165
input_constants::gaussian_env
integer, parameter, public gaussian_env
Definition: input_constants.F:931
input_constants::sccs_derivative_cd7
integer, parameter, public sccs_derivative_cd7
Definition: input_constants.F:1169
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition: input_constants.F:250
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition: input_constants.F:250
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition: input_constants.F:250
input_constants::tddfpt_dipole_length
integer, parameter, public tddfpt_dipole_length
Definition: input_constants.F:694
input_constants::sccs_derivative_fft
integer, parameter, public sccs_derivative_fft
Definition: input_constants.F:1169
input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition: input_constants.F:581
input_constants::do_pwgrid_spherical
integer, parameter, public do_pwgrid_spherical
Definition: input_constants.F:235
input_constants::do_se_lr_ewald_r3
integer, parameter, public do_se_lr_ewald_r3
Definition: input_constants.F:281
input_constants::do_se_is_kdso
integer, parameter, public do_se_is_kdso
Definition: input_constants.F:277
input_constants::do_admm_purify_mo_diag
integer, parameter, public do_admm_purify_mo_diag
Definition: input_constants.F:848
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition: input_constants.F:250
input_constants::sic_mauri_us
integer, parameter, public sic_mauri_us
Definition: input_constants.F:568
input_constants::sic_none
integer, parameter, public sic_none
Definition: input_constants.F:568
input_constants::do_se_is_slater
integer, parameter, public do_se_is_slater
Definition: input_constants.F:277
input_constants::custom_env
integer, parameter, public custom_env
Definition: input_constants.F:931
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition: input_constants.F:250
input_constants::do_ddapc_restraint
integer, parameter, public do_ddapc_restraint
Definition: input_constants.F:714
input_constants::do_pwgrid_ns_halfspace
integer, parameter, public do_pwgrid_ns_halfspace
Definition: input_constants.F:235
input_constants::sccs_derivative_cd3
integer, parameter, public sccs_derivative_cd3
Definition: input_constants.F:1169
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition: input_constants.F:250
input_constants::admmq_type
integer, parameter, public admmq_type
Definition: input_constants.F:878
input_constants::sccs_andreussi
integer, parameter, public sccs_andreussi
Definition: input_constants.F:1165
input_constants::sic_ad
integer, parameter, public sic_ad
Definition: input_constants.F:568
input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition: input_constants.F:875
input_constants::admmp_type
integer, parameter, public admmp_type
Definition: input_constants.F:878
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition: input_constants.F:250
input_constants::do_admm_exch_scaling_merlot
integer, parameter, public do_admm_exch_scaling_merlot
Definition: input_constants.F:875
input_constants::real_time_propagation
integer, parameter, public real_time_propagation
Definition: input_constants.F:121
input_constants::numerical
integer, parameter, public numerical
Definition: input_constants.F:153
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition: input_constants.F:250
input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition: input_constants.F:863
input_constants::slater
integer, parameter, public slater
Definition: input_constants.F:153
input_cp2k_check
checks the input and perform some automatic "magic" on it
Definition: input_cp2k_check.F:14
input_cp2k_check::xc_functionals_expand
subroutine, public xc_functionals_expand(functionals, xc_section)
expand a shortcutted functional section
Definition: input_cp2k_check.F:146
input_cp2k_dft
function that build the dft section of the input
Definition: input_cp2k_dft.F:14
input_cp2k_dft::create_dft_section
subroutine, public create_dft_section(section)
creates the dft section
Definition: input_cp2k_dft.F:187
input_enumeration_types
represents an enumeration, i.e. a mapping between integers and strings
Definition: input_enumeration_types.F:14
input_enumeration_types::enum_i2c
character(len=default_string_length) function, public enum_i2c(enum, i)
maps an integer to a string
Definition: input_enumeration_types.F:152
input_keyword_types
represents keywords in an input
Definition: input_keyword_types.F:14
input_keyword_types::keyword_get
subroutine, public keyword_get(keyword, names, usage, description, type_of_var, n_var, default_value, lone_keyword_value, repeats, enum, citations)
...
Definition: input_keyword_types.F:467
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_vals_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition: input_section_types.F:1216
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition: input_section_types.F:973
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition: input_section_types.F:724
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition: input_section_types.F:231
input_section_types::section_get_keyword
recursive type(keyword_type) function, pointer, public section_get_keyword(section, keyword_name)
returns the requested keyword
Definition: input_section_types.F:471
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition: input_section_types.F:697
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition: input_section_types.F:1040
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition: kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition: kinds.F:58
mathconstants
Definition of mathematical constants and functions.
Definition: mathconstants.F:16
mathconstants::fourpi
real(kind=dp), parameter, public fourpi
Definition: mathconstants.F:113
pair_potential_types
Definition: pair_potential_types.F:14
pair_potential_types::pair_potential_reallocate
subroutine, public pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, quip, nequip, allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, deepmd)
Cleans the potential parameter type.
Definition: pair_potential_types.F:1109
periodic_table
Periodic Table related data definitions.
Definition: periodic_table.F:28
periodic_table::get_ptable_info
subroutine, public get_ptable_info(symbol, number, amass, ielement, covalent_radius, metallic_radius, vdw_radius, found)
Pass information about the kind given the element symbol.
Definition: periodic_table.F:85
qs_cdft_utils
Utility subroutines for CDFT calculations.
Definition: qs_cdft_utils.F:14
qs_cdft_utils::read_cdft_control_section
subroutine, public read_cdft_control_section(qs_control, cdft_control_section)
reads the input parameters needed for CDFT with OT
Definition: qs_cdft_utils.F:718
string_utilities
Utilities for string manipulations.
Definition: string_utilities.F:16
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition: string_utilities.F:3361
util
All kind of helpful little routines.
Definition: util.F:14
xc_input_constants
input constants for xc
Definition: xc_input_constants.F:10
xc_input_constants::xc_deriv_collocate
integer, parameter, public xc_deriv_collocate
Definition: xc_input_constants.F:14
xc_write_output
Writes information on XC functionals to output.
Definition: xc_write_output.F:11
xc_write_output::xc_write
subroutine, public xc_write(iounit, xc_section, lsd)
...
Definition: xc_write_output.F:42
xc
Exchange and Correlation functional calculations.
Definition: xc.F:17
xc::xc_uses_norm_drho
logical function, public xc_uses_norm_drho(xc_fun_section, lsd)
...
Definition: xc.F:111
xc::xc_uses_kinetic_energy_density
logical function, public xc_uses_kinetic_energy_density(xc_fun_section, lsd)
...
Definition: xc.F:91