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qs_tddfpt2_stda_types.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 !> \brief Simplified Tamm Dancoff approach (sTDA).
9 ! **************************************************************************************************
10 MODULE qs_tddfpt2_stda_types
11 
12  USE atomic_kind_types, ONLY: atomic_kind_type,&
13  get_atomic_kind
14  USE cp_control_types, ONLY: dft_control_type,&
15  stda_control_type
16  USE cp_log_handling, ONLY: cp_get_default_logger,&
17  cp_logger_type
18  USE cp_output_handling, ONLY: cp_print_key_finished_output,&
19  cp_print_key_unit_nr
20  USE input_section_types, ONLY: section_vals_get_subs_vals,&
21  section_vals_type
22  USE kinds, ONLY: dp
23  USE physcon, ONLY: evolt
24  USE qs_environment_types, ONLY: get_qs_env,&
25  qs_environment_type
26  USE qs_kind_types, ONLY: qs_kind_type
27 #include "./base/base_uses.f90"
28 
29  IMPLICIT NONE
30 
31  PRIVATE
32 
33  TYPE stda_kind_type
34  CHARACTER(LEN=2) :: symbol !element symbol
35  INTEGER :: z !atomic_number
36  INTEGER :: kind_number !kind number
37  REAL(KIND=dp) :: hardness_param !hardness_parameter eta
38  REAL(KIND=dp) :: rcut !cutoff radius for short-range Coulomb
39  END TYPE
40 
41  TYPE stda_kind_p_type
42  TYPE(stda_kind_type), POINTER :: kind_param
43  END TYPE
44 
45  TYPE stda_env_type
46  !fraction of non-local HF exchange
47  REAL(KIND=dp) :: hfx_fraction
48  LOGICAL :: do_exchange
49  ! empirical parameters
50  REAL(KIND=dp) :: alpha_param
51  REAL(KIND=dp) :: beta_param
52  ! filter for TD matrix
53  REAL(KIND=dp) :: eps_td_filter
54  TYPE(stda_kind_p_type), DIMENSION(:), POINTER:: kind_param_set
55  !number of atomic orbitals, number of occupied orbitals
56  INTEGER, DIMENSION(2) :: n_ao
57  INTEGER, DIMENSION(2) :: nactive
58  END TYPE
59 
60  !PARAMETERS
61 !&<
62  INTEGER, PARAMETER, PRIVATE :: nelem = 103
63  ! H He
64  ! Li Be B C N O F Ne
65  ! Na Mg Al Si P S Cl Ar
66  ! K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
67  ! Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
68  ! Cs Ba La Ce-Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
69  ! Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr 103
70 
71  REAL(KIND=dp), DIMENSION(1:nelem), PARAMETER, PRIVATE:: hardness = &
72  (/6.4299544220_dp, 12.544911890_dp, & ! 2 H-He
73  2.3745866560_dp, 3.4967633530_dp, 4.6190089720_dp, 5.7409789220_dp, &
74  6.8624665290_dp, 7.9854357010_dp, 9.1064753720_dp, 10.23034050_dp, & ! 8 Li-Ne
75  2.444141360_dp, 3.0146513830_dp, 3.5849070740_dp, 4.15513090_dp, &
76  4.7258039740_dp, 5.2959792410_dp, 5.8661864840_dp, 6.4366187140_dp, & ! 8 Na-Ar
77  2.3273178360_dp, 2.7587238140_dp, 2.8581921140_dp, 2.9578300430_dp, &
78  3.0573410060_dp, 3.1567254290_dp, 3.2563827230_dp, 3.3559314050_dp, &
79  3.4556091170_dp, 3.5550133130_dp, 3.6544183480_dp, 3.7541601450_dp, &
80  4.1855197930_dp, 4.6166272460_dp, 5.0662145070_dp, 5.4794960970_dp, &
81  5.9110996450_dp, 6.3418467680_dp, & ! 18 K-Kr
82  2.1204582570_dp, 2.5373700480_dp, 2.6335468980_dp, 2.7297528930_dp, &
83  2.8259738860_dp, 2.9221296040_dp, 3.0183708780_dp, 3.1145981770_dp, &
84  3.210756280_dp, 3.3069474480_dp, 3.4031948570_dp, 3.4993761390_dp, &
85  3.9163692460_dp, 4.3332332190_dp, 4.7500787860_dp, 5.1669793270_dp, &
86  5.5838871020_dp, 6.000897330_dp, & ! 18 Rb-Xe
87  0.6829150240_dp, 0.9200946840_dp, 1.1570887860_dp, 1.39427570_dp, &
88  1.6314731730_dp, 1.8684389980_dp, 2.1056577930_dp, 2.3426646420_dp, &
89  2.5798149820_dp, 2.8170264230_dp, 3.0540365330_dp, 3.2911692310_dp, &
90  3.5282971610_dp, 3.7655249290_dp, 4.0025547030_dp, 4.2394783410_dp, &
91  4.4765830210_dp, 4.7065224490_dp, 4.9508466940_dp, 5.1879311720_dp, &
92  5.4256076210_dp, 5.6619144310_dp, 5.900042920_dp, 6.1367145320_dp, &
93  6.3741299770_dp, 6.6102656130_dp, 1.7043485810_dp, 1.9413526120_dp, &
94  2.178491510_dp, 2.4158121060_dp, 2.6527780840_dp, 2.8899554570_dp, & ! 32 Cs-Rn
95  0.9882529880_dp, 1.2819499970_dp, 1.3497250380_dp, 1.4175257380_dp, &
96  1.9368567520_dp, 2.2305576050_dp, 2.5241204960_dp, 3.0436128480_dp, &
97  3.4168675260_dp, 3.4049844440_dp, 3.9244199680_dp, 4.2180813280_dp, &
98  4.5115926320_dp, 4.8050928950_dp, 5.0989816210_dp, 5.3926054620_dp, &
99  5.4606987930_dp/) ! 17 Fr-Lr
100 !&>
101 
102  REAL(KIND=dp), DIMENSION(2), PARAMETER, PRIVATE:: alpha = (/1.420_dp, 0.480_dp/)
103  REAL(KIND=dp), DIMENSION(2), PARAMETER, PRIVATE:: beta = (/0.200_dp, 1.830_dp/)
104 
105  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_stda_types'
106 
107  PUBLIC:: stda_env_type, &
108  allocate_stda_env, deallocate_stda_env, stda_init_param
109 
110 CONTAINS
111 
112 ! **************************************************************************************************
113 !> \brief Get the parameters needed for an sTDA calculation
114 !> \param qs_env ...
115 !> \param stda_kernel ...
116 !> \param stda_control ...
117 ! **************************************************************************************************
118  SUBROUTINE stda_init_param(qs_env, stda_kernel, stda_control)
119 
120  TYPE(qs_environment_type), POINTER :: qs_env
121  TYPE(stda_env_type) :: stda_kernel
122  TYPE(stda_control_type) :: stda_control
123 
124  INTEGER :: ikind, log_unit, nkind
125  REAL(kind=dp) :: eta, fxx, rcut
126  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
127  TYPE(atomic_kind_type), POINTER :: atomic_kind
128  TYPE(cp_logger_type), POINTER :: logger
129  TYPE(dft_control_type), POINTER :: dft_control
130  TYPE(section_vals_type), POINTER :: tddfpt_print_section
131  TYPE(stda_kind_type), POINTER :: kind_param
132 
133  NULLIFY (logger)
134  logger => cp_get_default_logger()
135 
136  cpassert(ASSOCIATED(stda_kernel%kind_param_set))
137 
138  NULLIFY (atomic_kind_set)
139  CALL get_qs_env(qs_env, dft_control=dft_control, atomic_kind_set=atomic_kind_set)
140  nkind = SIZE(atomic_kind_set)
141 
142  NULLIFY (tddfpt_print_section)
143  tddfpt_print_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT%PRINT")
144  log_unit = cp_print_key_unit_nr(logger, tddfpt_print_section, "PROGRAM_BANNER", extension=".tddfptLog")
145 
146  DO ikind = 1, nkind
147  atomic_kind => atomic_kind_set(ikind)
148  kind_param => stda_kernel%kind_param_set(ikind)%kind_param
149  ! element symbol, kind_number, atomic number
150  CALL get_atomic_kind(atomic_kind, &
151  element_symbol=stda_kernel%kind_param_set(ikind)%kind_param%symbol, &
152  kind_number=stda_kernel%kind_param_set(ikind)%kind_param%kind_number, &
153  z=stda_kernel%kind_param_set(ikind)%kind_param%z)
154  END DO
155 
156  IF (stda_control%do_exchange) THEN ! option to switch off exchange
157  ! HFx_fraction
158  stda_kernel%do_exchange = .true.
159  stda_kernel%hfx_fraction = stda_control%hfx_fraction
160  ELSE
161  stda_kernel%do_exchange = .false.
162  stda_kernel%hfx_fraction = 0.0_dp
163  END IF
164 
165  ! alpha and beta parameter
166  IF (stda_control%mn_alpha < -98.0_dp) THEN
167  IF (dft_control%qs_control%xtb) THEN
168  stda_kernel%alpha_param = 2.0_dp
169  ELSE
170  stda_kernel%alpha_param = alpha(1) + stda_kernel%hfx_fraction*alpha(2)
171  END IF
172  ELSE
173  stda_kernel%alpha_param = stda_control%mn_alpha
174  END IF
175  IF (stda_control%mn_beta < -98.0_dp) THEN
176  IF (dft_control%qs_control%xtb) THEN
177  stda_kernel%beta_param = 4.0_dp
178  ELSE
179  stda_kernel%beta_param = beta(1) + stda_kernel%hfx_fraction*beta(2)
180  END IF
181  ELSE
182  stda_kernel%beta_param = stda_control%mn_beta
183  END IF
184 
185  ! TD Filter
186  stda_kernel%eps_td_filter = stda_control%eps_td_filter
187 
188  DO ikind = 1, nkind
189  ! hardness parameter
190  stda_kernel%kind_param_set(ikind)%kind_param%hardness_param = &
191  hardness(stda_kernel%kind_param_set(ikind)%kind_param%z)*2.0_dp/evolt
192  ! rcut parameter
193  eta = stda_kernel%kind_param_set(ikind)%kind_param%hardness_param
194  fxx = 2.0_dp*eta**2*stda_control%coulomb_sr_eps
195  fxx = 0.5_dp*(1.0_dp/fxx)**0.33333_dp
196  rcut = stda_control%coulomb_sr_cut
197  stda_kernel%kind_param_set(ikind)%kind_param%rcut = min(rcut, fxx)
198  END DO
199 
200  IF (log_unit > 0) THEN
201  IF (.NOT. stda_kernel%do_exchange) THEN
202  WRITE (log_unit, "(T2,A,T78,A3)") "sTDA| Exchange term is not used!"
203  END IF
204  WRITE (log_unit, "(T2,A,T71,F10.4)") "sTDA| HFX Fraction", stda_kernel%hfx_fraction
205  WRITE (log_unit, "(T2,A,T71,F10.4)") "sTDA| Mataga-Nishimoto exponent (C)", stda_kernel%alpha_param
206  WRITE (log_unit, "(T2,A,T71,F10.4)") "sTDA| Mataga-Nishimoto exponent (X)", stda_kernel%beta_param
207  WRITE (log_unit, "(T2,A,T61,E20.8)") "sTDA| TD matrix filter", stda_kernel%eps_td_filter
208  END IF
209  CALL cp_print_key_finished_output(log_unit, logger, tddfpt_print_section, "PROGRAM_BANNER")
210 
211  END SUBROUTINE stda_init_param
212 ! **************************************************************************************************
213 !> \brief Allocate the sTDA environment
214 !> \param qs_env ...
215 !> \param stda_kernel ...
216 !> \param n_ao ...
217 !> \param nactive ...
218 ! **************************************************************************************************
219  SUBROUTINE allocate_stda_env(qs_env, stda_kernel, n_ao, nactive)
220 
221  TYPE(qs_environment_type), POINTER :: qs_env
222  TYPE(stda_env_type) :: stda_kernel
223  INTEGER, INTENT(IN) :: n_ao
224  INTEGER, DIMENSION(:), INTENT(IN) :: nactive
225 
226  INTEGER :: ii, nkind
227  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
228  TYPE(stda_kind_type), POINTER :: kind_param
229 
230  stda_kernel%hfx_fraction = 0.0_dp
231  stda_kernel%alpha_param = 0.0_dp
232  stda_kernel%beta_param = 0.0_dp
233  stda_kernel%nactive = 0
234  stda_kernel%nactive(1:2) = nactive(1:2)
235  stda_kernel%n_ao = n_ao
236  NULLIFY (stda_kernel%kind_param_set)
237 
238  ! initialize stda_kind_parameters
239  CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set)
240  nkind = SIZE(qs_kind_set)
241 
242  ALLOCATE (stda_kernel%kind_param_set(nkind))
243  DO ii = 1, nkind
244  NULLIFY (kind_param)
245  CALL allocate_stda_kind_param(kind_param)
246  stda_kernel%kind_param_set(ii)%kind_param => kind_param
247  END DO
248 
249  END SUBROUTINE allocate_stda_env
250 ! **************************************************************************************************
251 !> \brief Deallocate the sTDA environment
252 !> \param stda_kernel ...
253 ! **************************************************************************************************
254  SUBROUTINE deallocate_stda_env(stda_kernel)
255 
256  TYPE(stda_env_type) :: stda_kernel
257 
258  INTEGER :: ii
259  TYPE(stda_kind_type), POINTER :: kind_param
260 
261  ! deallocate stda_kind_parameters
262  IF (ASSOCIATED(stda_kernel%kind_param_set)) THEN
263  DO ii = 1, SIZE(stda_kernel%kind_param_set)
264  kind_param => stda_kernel%kind_param_set(ii)%kind_param
265  CALL deallocate_stda_kind_param(kind_param)
266  END DO
267  DEALLOCATE (stda_kernel%kind_param_set)
268  NULLIFY (stda_kernel%kind_param_set)
269  END IF
270 
271  END SUBROUTINE deallocate_stda_env
272 ! **************************************************************************************************
273 !> \brief Allocate sTDA kind parameter
274 !> \param kind_param ...
275 ! **************************************************************************************************
276  SUBROUTINE allocate_stda_kind_param(kind_param)
277 
278  TYPE(stda_kind_type), POINTER :: kind_param
279 
280  IF (ASSOCIATED(kind_param)) &
281  CALL deallocate_stda_kind_param(kind_param)
282 
283  ALLOCATE (kind_param)
284 
285  kind_param%symbol = ""
286  kind_param%z = 0
287  kind_param%kind_number = 0
288  kind_param%hardness_param = 0.0_dp
289  kind_param%rcut = 0.0_dp
290 
291  END SUBROUTINE allocate_stda_kind_param
292 ! **************************************************************************************************
293 !> \brief Deallocate sTDA kind parameter
294 !> \param kind_param ...
295 ! **************************************************************************************************
296  SUBROUTINE deallocate_stda_kind_param(kind_param)
297 
298  TYPE(stda_kind_type), POINTER :: kind_param
299 
300  cpassert(ASSOCIATED(kind_param))
301  DEALLOCATE (kind_param)
302  NULLIFY (kind_param)
303 
304  END SUBROUTINE deallocate_stda_kind_param
305 
306 END MODULE qs_tddfpt2_stda_types
atomic_kind_types
Define the atomic kind types and their sub types.
Definition: atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition: atomic_kind_types.F:138
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_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
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_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
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
physcon
Definition of physical constants:
Definition: physcon.F:68
physcon::evolt
real(kind=dp), parameter, public evolt
Definition: physcon.F:183
qs_environment_types
Definition: qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition: qs_environment_types.F:502
qs_kind_types
Define the quickstep kind type and their sub types.
Definition: qs_kind_types.F:23
qs_tddfpt2_stda_types
Simplified Tamm Dancoff approach (sTDA).
Definition: qs_tddfpt2_stda_types.F:10
qs_tddfpt2_stda_types::stda_init_param
subroutine, public stda_init_param(qs_env, stda_kernel, stda_control)
Get the parameters needed for an sTDA calculation.
Definition: qs_tddfpt2_stda_types.F:119
qs_tddfpt2_stda_types::deallocate_stda_env
subroutine, public deallocate_stda_env(stda_kernel)
Deallocate the sTDA environment.
Definition: qs_tddfpt2_stda_types.F:255
qs_tddfpt2_stda_types::allocate_stda_env
subroutine, public allocate_stda_env(qs_env, stda_kernel, n_ao, nactive)
Allocate the sTDA environment.
Definition: qs_tddfpt2_stda_types.F:220