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optbas_fenv_manipulation.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 MODULE optbas_fenv_manipulation
8  USE atomic_kind_types, ONLY: atomic_kind_type,&
9  get_atomic_kind
10  USE basis_set_container_types, ONLY: get_basis_from_container
11  USE basis_set_types, ONLY: gto_basis_set_type,&
12  init_orb_basis_set
13  USE cp_blacs_env, ONLY: cp_blacs_env_type
14  USE cp_control_types, ONLY: dft_control_type
15  USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
16  USE cp_fm_basic_linalg, ONLY: cp_fm_upper_to_full
17  USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose,&
18  cp_fm_cholesky_invert
19  USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type
20  USE cp_fm_struct, ONLY: cp_fm_struct_create,&
21  cp_fm_struct_release,&
22  cp_fm_struct_type
23  USE cp_fm_types, ONLY: cp_fm_create,&
24  cp_fm_release,&
25  cp_fm_type
26  USE cp_log_handling, ONLY: cp_to_string
27  USE cp_output_handling, ONLY: debug_print_level
28  USE dbcsr_api, ONLY: dbcsr_get_info,&
29  dbcsr_p_type,&
30  dbcsr_type
31  USE input_section_types, ONLY: section_vals_get,&
32  section_vals_get_subs_vals,&
33  section_vals_type,&
34  section_vals_val_get,&
35  section_vals_val_set
36  USE kinds, ONLY: default_string_length
37  USE message_passing, ONLY: mp_para_env_type
38  USE optimize_basis_types, ONLY: basis_optimization_type,&
39  flex_basis_type
40  USE particle_types, ONLY: particle_type
41  USE qs_density_matrices, ONLY: calculate_density_matrix
42  USE qs_energy_init, ONLY: qs_energies_init
43  USE qs_environment_types, ONLY: get_qs_env,&
44  qs_environment_type
45  USE qs_interactions, ONLY: init_interaction_radii
46  USE qs_kind_types, ONLY: qs_kind_type
47  USE qs_ks_methods, ONLY: qs_ks_update_qs_env
48  USE qs_ks_types, ONLY: qs_ks_did_change
49  USE qs_matrix_pools, ONLY: mpools_get
50  USE qs_mo_io, ONLY: read_mo_set_from_restart
51  USE qs_mo_types, ONLY: init_mo_set,&
52  mo_set_type
53  USE qs_rho_methods, ONLY: qs_rho_update_rho
54  USE qs_rho_types, ONLY: qs_rho_get,&
55  qs_rho_type
56  USE string_utilities, ONLY: uppercase
57 #include "./base/base_uses.f90"
58 
59  IMPLICIT NONE
60  PRIVATE
61 
62  PUBLIC :: modify_input_settings, &
63  allocate_mo_sets, &
64  update_basis_set, &
65  calculate_ks_matrix, &
66  calculate_overlap_inverse
67 
68  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'optbas_fenv_manipulation'
69 
70 CONTAINS
71 
72 ! **************************************************************************************************
73 !> \brief change settings in the training input files to initialize
74 !> all needed structures and adjust settings to basis optimization
75 !> \param basis_optimization ...
76 !> \param bas_id ...
77 !> \param input_file ...
78 !> \author Florian Schiffmann
79 ! **************************************************************************************************
80  SUBROUTINE modify_input_settings(basis_optimization, bas_id, input_file)
81  TYPE(basis_optimization_type) :: basis_optimization
82  INTEGER :: bas_id
83  TYPE(section_vals_type), POINTER :: input_file
84 
85  CHARACTER(LEN=default_string_length) :: atom
86  CHARACTER(LEN=default_string_length), &
87  DIMENSION(:), POINTER :: abasinfo, obasinfo
88  INTEGER :: ibasis, ikind, jkind, nbasis, nkind
89  TYPE(section_vals_type), POINTER :: dft_section, feval_section, &
90  kind_section, subsys_section
91 
92  feval_section => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
93  dft_section => section_vals_get_subs_vals(feval_section, "DFT")
94  subsys_section => section_vals_get_subs_vals(feval_section, "SUBSYS")
95  kind_section => section_vals_get_subs_vals(subsys_section, "KIND")
96 
97  CALL section_vals_val_set(feval_section, "PRINT%DISTRIBUTION%_SECTION_PARAMETERS_", &
98  i_val=debug_print_level)
99  CALL section_vals_val_set(dft_section, "SCF%PRINT%TOTAL_DENSITIES%_SECTION_PARAMETERS_", &
100  i_val=debug_print_level)
101  CALL section_vals_val_set(dft_section, "SCF%PRINT%DETAILED_ENERGY%_SECTION_PARAMETERS_", &
102  i_val=debug_print_level)
103 
104  ! add the new basis file containing the templates to the basis file list
105  CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", n_rep_val=nbasis)
106  CALL section_vals_val_set(dft_section, "BASIS_SET_FILE_NAME", i_rep_val=nbasis + 1, &
107  c_val=basis_optimization%work_basis_file)
108 
109  ! Set the auxilarry basis in the kind sections
110  CALL section_vals_get(kind_section, n_repetition=nkind)
111  DO ikind = 1, nkind
112  CALL section_vals_val_get(kind_section, "_SECTION_PARAMETERS_", &
113  c_val=atom, i_rep_section=ikind)
114  CALL uppercase(atom)
115  CALL section_vals_val_get(kind_section, "BASIS_SET", n_rep_val=nbasis, i_rep_section=ikind)
116  IF (nbasis > 1) THEN
117  CALL cp_abort(__location__, &
118  "Basis set optimization: Only one single BASIS_SET allowed per KIND in the reference input")
119  END IF
120  CALL section_vals_val_get(kind_section, "BASIS_SET", &
121  c_vals=obasinfo, i_rep_val=1, i_rep_section=ikind)
122  ALLOCATE (abasinfo(2))
123  abasinfo(1) = "AUX_OPT"
124  IF (SIZE(obasinfo) == 1) THEN
125  abasinfo(2) = obasinfo(1)
126  ELSE
127  abasinfo(2) = obasinfo(2)
128  END IF
129  CALL section_vals_val_set(kind_section, "BASIS_SET", &
130  c_vals_ptr=abasinfo, i_rep_val=2, i_rep_section=ikind)
131  CALL section_vals_val_get(kind_section, "BASIS_SET", n_rep_val=nbasis, i_rep_section=ikind)
132  cpassert(nbasis == 2)
133 
134  DO jkind = 1, basis_optimization%nkind
135  IF (atom == basis_optimization%kind_basis(jkind)%element) THEN
136 
137  NULLIFY (abasinfo)
138  CALL section_vals_val_get(kind_section, "BASIS_SET", &
139  c_vals=abasinfo, i_rep_val=2, i_rep_section=ikind)
140  ibasis = basis_optimization%combination(bas_id, jkind)
141  cpassert(SIZE(abasinfo) == 2)
142  cpassert(abasinfo(1) == "AUX_OPT")
143  abasinfo(2) = trim(adjustl(basis_optimization%kind_basis(jkind)%flex_basis(ibasis)%basis_name))
144  EXIT
145  END IF
146  END DO
147  END DO
148 
149  END SUBROUTINE modify_input_settings
150 
151 ! **************************************************************************************************
152 !> \brief ...
153 !> \param qs_env ...
154 ! **************************************************************************************************
155  SUBROUTINE allocate_mo_sets(qs_env)
156  TYPE(qs_environment_type), POINTER :: qs_env
157 
158  INTEGER :: ispin
159  INTEGER, DIMENSION(2) :: nelectron_spin
160  LOGICAL :: natom_mismatch
161  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
162  TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools
163  TYPE(dft_control_type), POINTER :: dft_control
164  TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
165  TYPE(mp_para_env_type), POINTER :: para_env
166  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
167  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
168  TYPE(section_vals_type), POINTER :: dft_section
169 
170  NULLIFY (para_env)
171  CALL get_qs_env(qs_env=qs_env, &
172  dft_control=dft_control, &
173  mos=mos, nelectron_spin=nelectron_spin, &
174  atomic_kind_set=atomic_kind_set, &
175  qs_kind_set=qs_kind_set, &
176  particle_set=particle_set, &
177  para_env=para_env)
178  dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
179 
180  CALL mpools_get(qs_env%mpools, ao_mo_fm_pools=ao_mo_fm_pools)
181  DO ispin = 1, dft_control%nspins
182  IF (.NOT. ASSOCIATED(mos(ispin)%mo_coeff)) THEN
183  CALL init_mo_set(mos(ispin), &
184  fm_pool=ao_mo_fm_pools(ispin)%pool, &
185  name="qs_env%mo"//trim(adjustl(cp_to_string(ispin))))
186  END IF
187  END DO
188 
189  CALL read_mo_set_from_restart(mos, atomic_kind_set, qs_kind_set, particle_set, para_env, &
190  id_nr=0, multiplicity=dft_control%multiplicity, dft_section=dft_section, &
191  natom_mismatch=natom_mismatch)
192 
193  END SUBROUTINE allocate_mo_sets
194 
195 ! **************************************************************************************************
196 !> \brief ...
197 !> \param qs_env ...
198 ! **************************************************************************************************
199  SUBROUTINE calculate_ks_matrix(qs_env)
200  TYPE(qs_environment_type), POINTER :: qs_env
201 
202  INTEGER :: ispin
203  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
204  TYPE(dft_control_type), POINTER :: dft_control
205  TYPE(qs_rho_type), POINTER :: rho
206 
207  NULLIFY (rho, dft_control, rho_ao)
208 
209  CALL qs_energies_init(qs_env, .false.)
210  CALL get_qs_env(qs_env, rho=rho, dft_control=dft_control)
211  CALL qs_rho_get(rho, rho_ao=rho_ao)
212  DO ispin = 1, dft_control%nspins
213  CALL calculate_density_matrix(qs_env%mos(ispin), rho_ao(ispin)%matrix)
214  END DO
215  CALL qs_rho_update_rho(rho, qs_env)
216  CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
217  qs_env%requires_mo_derivs = .false.
218  CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false.)
219 
220  END SUBROUTINE calculate_ks_matrix
221 
222 ! **************************************************************************************************
223 !> \brief ...
224 !> \param matrix_s ...
225 !> \param matrix_s_inv ...
226 !> \param para_env ...
227 !> \param context ...
228 ! **************************************************************************************************
229  SUBROUTINE calculate_overlap_inverse(matrix_s, matrix_s_inv, para_env, context)
230  TYPE(dbcsr_type), POINTER :: matrix_s
231  TYPE(cp_fm_type), INTENT(OUT) :: matrix_s_inv
232  TYPE(mp_para_env_type), POINTER :: para_env
233  TYPE(cp_blacs_env_type), POINTER :: context
234 
235  INTEGER :: nao
236  TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
237  TYPE(cp_fm_type) :: work1
238 
239  CALL dbcsr_get_info(matrix_s, nfullrows_total=nao)
240  CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nao, ncol_global=nao, &
241  para_env=para_env, context=context)
242 
243  CALL cp_fm_create(matrix_s_inv, matrix_struct=fm_struct_tmp)
244  CALL cp_fm_create(work1, matrix_struct=fm_struct_tmp)
245  CALL copy_dbcsr_to_fm(matrix_s, matrix_s_inv)
246  CALL cp_fm_upper_to_full(matrix_s_inv, work1)
247  CALL cp_fm_cholesky_decompose(matrix_s_inv)
248  CALL cp_fm_cholesky_invert(matrix_s_inv)
249  CALL cp_fm_upper_to_full(matrix_s_inv, work1)
250  CALL cp_fm_struct_release(fm_struct_tmp)
251  CALL cp_fm_release(work1)
252 
253  END SUBROUTINE calculate_overlap_inverse
254 
255 ! **************************************************************************************************
256 !> \brief ...
257 !> \param opt_bas ...
258 !> \param bas_id ...
259 !> \param basis_type ...
260 !> \param qs_env ...
261 ! **************************************************************************************************
262  SUBROUTINE update_basis_set(opt_bas, bas_id, basis_type, qs_env)
263  TYPE(basis_optimization_type) :: opt_bas
264  INTEGER :: bas_id
265  CHARACTER(*) :: basis_type
266  TYPE(qs_environment_type), POINTER :: qs_env
267 
268  CHARACTER(default_string_length) :: elem
269  INTEGER :: ibasis, ikind, jkind
270  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
271  TYPE(dft_control_type), POINTER :: dft_control
272  TYPE(gto_basis_set_type), POINTER :: gto_basis
273  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
274 
275  CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, &
276  atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set)
277  DO ikind = 1, SIZE(qs_kind_set)
278  DO jkind = 1, opt_bas%nkind
279  CALL get_atomic_kind(atomic_kind_set(ikind), name=elem)
280  CALL uppercase(elem)
281  IF (elem == opt_bas%kind_basis(jkind)%element) THEN
282  ibasis = opt_bas%combination(bas_id, jkind)
283  CALL get_basis_from_container(qs_kind_set(ikind)%basis_sets, basis_set=gto_basis, &
284  basis_type=basis_type)
285  CALL transfer_data_to_gto(gto_basis, opt_bas%kind_basis(jkind)%flex_basis(ibasis))
286  CALL init_orb_basis_set(gto_basis)
287  END IF
288  END DO
289  END DO
290 
291  CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
292 
293  END SUBROUTINE update_basis_set
294 
295 ! **************************************************************************************************
296 !> \brief ...
297 !> \param gto_basis ...
298 !> \param basis ...
299 ! **************************************************************************************************
300  SUBROUTINE transfer_data_to_gto(gto_basis, basis)
301  TYPE(gto_basis_set_type), POINTER :: gto_basis
302  TYPE(flex_basis_type) :: basis
303 
304  INTEGER :: ipgf, iset, ishell
305 
306  DO iset = 1, basis%nsets
307  DO ishell = 1, basis%subset(iset)%ncon_tot
308  DO ipgf = 1, basis%subset(iset)%nexp
309  gto_basis%gcc(ipgf, ishell, iset) = basis%subset(iset)%coeff(ipgf, ishell)
310  END DO
311  END DO
312  DO ipgf = 1, basis%subset(iset)%nexp
313  gto_basis%zet(ipgf, iset) = basis%subset(iset)%exps(ipgf)
314  END DO
315  END DO
316 
317  END SUBROUTINE transfer_data_to_gto
318 
319 END MODULE optbas_fenv_manipulation
update_basis_set
void update_basis_set(const int nkinds, const grid_basis_set **const basis_sets, grid_context *data)
Definition: grid_dgemm_context.c:152
atom
Definition: atom.F:9
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
basis_set_container_types
Definition: basis_set_container_types.F:13
basis_set_container_types::get_basis_from_container
subroutine, public get_basis_from_container(container, basis_set, inumbas, basis_type)
Retrieve a basis set from the container.
Definition: basis_set_container_types.F:230
basis_set_types
Definition: basis_set_types.F:15
basis_set_types::init_orb_basis_set
subroutine, public init_orb_basis_set(gto_basis_set)
Initialise a Gaussian-type orbital (GTO) basis set data set.
Definition: basis_set_types.F:1057
cp_blacs_env
methods related to the blacs parallel environment
Definition: cp_blacs_env.F:15
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_dbcsr_operations
DBCSR operations in CP2K.
Definition: cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition: cp_dbcsr_operations.F:208
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition: cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_upper_to_full
subroutine, public cp_fm_upper_to_full(matrix, work)
given an upper triangular matrix computes the corresponding full matrix
Definition: cp_fm_basic_linalg.F:1759
cp_fm_cholesky
various cholesky decomposition related routines
Definition: cp_fm_cholesky.F:14
cp_fm_cholesky::cp_fm_cholesky_invert
subroutine, public cp_fm_cholesky_invert(matrix, n, info_out)
used to replace the cholesky decomposition by the inverse
Definition: cp_fm_cholesky.F:122
cp_fm_cholesky::cp_fm_cholesky_decompose
subroutine, public cp_fm_cholesky_decompose(matrix, n, info_out)
used to replace a symmetric positive def. matrix M with its cholesky decomposition U: M = U^T * U,...
Definition: cp_fm_cholesky.F:50
cp_fm_pool_types
pool for for elements that are retained and released
Definition: cp_fm_pool_types.F:14
cp_fm_struct
represent the structure of a full matrix
Definition: cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition: cp_fm_struct.F:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition: cp_fm_struct.F:320
cp_fm_types
represent a full matrix distributed on many processors
Definition: cp_fm_types.F:15
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition: cp_fm_types.F:167
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_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::debug_print_level
integer, parameter, public debug_print_level
Definition: cp_output_handling.F:73
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_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_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::default_string_length
integer, parameter, public default_string_length
Definition: kinds.F:57
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
optbas_fenv_manipulation
Definition: optbas_fenv_manipulation.F:7
optbas_fenv_manipulation::modify_input_settings
subroutine, public modify_input_settings(basis_optimization, bas_id, input_file)
change settings in the training input files to initialize all needed structures and adjust settings t...
Definition: optbas_fenv_manipulation.F:81
optbas_fenv_manipulation::calculate_ks_matrix
subroutine, public calculate_ks_matrix(qs_env)
...
Definition: optbas_fenv_manipulation.F:200
optbas_fenv_manipulation::calculate_overlap_inverse
subroutine, public calculate_overlap_inverse(matrix_s, matrix_s_inv, para_env, context)
...
Definition: optbas_fenv_manipulation.F:230
optbas_fenv_manipulation::allocate_mo_sets
subroutine, public allocate_mo_sets(qs_env)
...
Definition: optbas_fenv_manipulation.F:156
optimize_basis_types
Definition: optimize_basis_types.F:7
particle_types
Define the data structure for the particle information.
Definition: particle_types.F:19
qs_density_matrices
collects routines that calculate density matrices
Definition: qs_density_matrices.F:14
qs_energy_init
Utility subroutine for qs energy calculation.
Definition: qs_energy_init.F:14
qs_energy_init::qs_energies_init
subroutine, public qs_energies_init(qs_env, calc_forces)
Refactoring of qs_energies_scf. Driver routine for the initial setup and calculations for a qs energy...
Definition: qs_energy_init.F:91
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_interactions
Calculate the interaction radii for the operator matrix calculation.
Definition: qs_interactions.F:17
qs_interactions::init_interaction_radii
subroutine, public init_interaction_radii(qs_control, qs_kind_set)
Initialize all the atomic kind radii for a given threshold value.
Definition: qs_interactions.F:75
qs_kind_types
Define the quickstep kind type and their sub types.
Definition: qs_kind_types.F:23
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition: qs_ks_methods.F:22
qs_ks_methods::qs_ks_update_qs_env
subroutine, public qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, print_active)
updates the Kohn Sham matrix of the given qs_env (facility method)
Definition: qs_ks_methods.F:1057
qs_ks_types
Definition: qs_ks_types.F:15
qs_ks_types::qs_ks_did_change
subroutine, public qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
tells that some of the things relevant to the ks calculation did change. has to be called when change...
Definition: qs_ks_types.F:919
qs_matrix_pools
wrapper for the pools of matrixes
Definition: qs_matrix_pools.F:14
qs_matrix_pools::mpools_get
subroutine, public mpools_get(mpools, ao_mo_fm_pools, ao_ao_fm_pools, mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, maxao_maxmo_fm_pool, maxao_maxao_fm_pool, maxmo_maxmo_fm_pool)
returns various attributes of the mpools (notably the pools contained in it)
Definition: qs_matrix_pools.F:141
qs_mo_io
Definition and initialisation of the mo data type.
Definition: qs_mo_io.F:21
qs_mo_io::read_mo_set_from_restart
subroutine, public read_mo_set_from_restart(mo_array, atomic_kind_set, qs_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section, natom_mismatch, cdft, out_unit)
...
Definition: qs_mo_io.F:495
qs_mo_types
Definition and initialisation of the mo data type.
Definition: qs_mo_types.F:22
qs_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition: qs_mo_types.F:245
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition: qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition: qs_rho_methods.F:375
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition: qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition: qs_rho_types.F:229
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