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optimize_dmfet_potential.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
8MODULE optimize_dmfet_potential
9 USE cp_blacs_env, ONLY: cp_blacs_env_create,&
10 cp_blacs_env_release,&
11 cp_blacs_env_type
12 USE cp_control_types, ONLY: dft_control_type
13 USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr
14 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
15 cp_fm_struct_release,&
16 cp_fm_struct_type
17 USE cp_fm_types, ONLY: cp_fm_copy_general,&
18 cp_fm_create,&
19 cp_fm_maxabsval,&
20 cp_fm_release,&
21 cp_fm_set_all,&
22 cp_fm_type
23 USE dbcsr_api, ONLY: dbcsr_create,&
24 dbcsr_init_p,&
25 dbcsr_multiply,&
26 dbcsr_p_type,&
27 dbcsr_release,&
28 dbcsr_trace,&
29 dbcsr_type,&
30 dbcsr_type_no_symmetry
31 USE embed_types, ONLY: opt_dmfet_pot_type
32 USE input_section_types, ONLY: section_vals_type,&
33 section_vals_val_get
34 USE kinds, ONLY: dp
35 USE message_passing, ONLY: mp_para_env_type
36 USE parallel_gemm_api, ONLY: parallel_gemm
37 USE qs_environment_types, ONLY: get_qs_env,&
38 qs_environment_type
39 USE qs_mo_types, ONLY: get_mo_set,&
40 mo_set_type
41#include "./base/base_uses.f90"
42
43 IMPLICIT NONE
44
45 PRIVATE
46
47 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'optimize_dmfet_potential'
48
49 PUBLIC :: build_full_dm, prepare_dmfet_opt, release_dmfet_opt, subsys_spin, check_dmfet
50
51CONTAINS
52
53! **************************************************************************************************
54!> \brief ...
55!> \param opt_dmfet ...
56!> \param opt_dmfet_section ...
57! **************************************************************************************************
58 SUBROUTINE read_opt_dmfet_section(opt_dmfet, opt_dmfet_section)
59 TYPE(opt_dmfet_pot_type) :: opt_dmfet
60 TYPE(section_vals_type), POINTER :: opt_dmfet_section
61
62 ! Read keywords
63
64 CALL section_vals_val_get(opt_dmfet_section, "N_ITER", &
65 i_val=opt_dmfet%n_iter)
66
67 CALL section_vals_val_get(opt_dmfet_section, "TRUST_RAD", &
68 r_val=opt_dmfet%trust_rad)
69
70 CALL section_vals_val_get(opt_dmfet_section, "DM_CONV_MAX", &
71 r_val=opt_dmfet%conv_max)
72
73 CALL section_vals_val_get(opt_dmfet_section, "DM_CONV_INT", &
74 r_val=opt_dmfet%conv_int)
75
76 CALL section_vals_val_get(opt_dmfet_section, "BETA_DM_CONV_MAX", &
77 r_val=opt_dmfet%conv_max_beta)
78
79 CALL section_vals_val_get(opt_dmfet_section, "BETA_DM_CONV_INT", &
80 r_val=opt_dmfet%conv_int_beta)
81
82 CALL section_vals_val_get(opt_dmfet_section, "READ_DMFET_POT", &
83 l_val=opt_dmfet%read_dmfet_pot)
84
85 END SUBROUTINE read_opt_dmfet_section
86
87! **************************************************************************************************
88!> \brief ...
89!> \param qs_env ...
90!> \return ...
91! **************************************************************************************************
92 FUNCTION subsys_spin(qs_env) RESULT(subsys_open_shell)
93 TYPE(qs_environment_type), POINTER :: qs_env
94 LOGICAL :: subsys_open_shell
95
96 TYPE(dft_control_type), POINTER :: dft_control
97
98 NULLIFY (dft_control)
99 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
100 subsys_open_shell = .false.
101 IF (dft_control%nspins == 2) subsys_open_shell = .true.
102
103 END FUNCTION subsys_spin
104
105! **************************************************************************************************
106!> \brief ...
107!> \param qs_env ...
108!> \param opt_dmfet ...
109!> \param opt_dmfet_section ...
110! **************************************************************************************************
111 SUBROUTINE prepare_dmfet_opt(qs_env, opt_dmfet, opt_dmfet_section)
112 TYPE(qs_environment_type), POINTER :: qs_env
113 TYPE(opt_dmfet_pot_type) :: opt_dmfet
114 TYPE(section_vals_type), POINTER :: opt_dmfet_section
115
116 INTEGER :: diff_size, nao
117 TYPE(cp_blacs_env_type), POINTER :: blacs_env
118 TYPE(cp_fm_struct_type), POINTER :: fm_struct
119 TYPE(cp_fm_type), POINTER :: mo_coeff
120 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
121 TYPE(mp_para_env_type), POINTER :: para_env
122
123 ! Read the input
124 CALL read_opt_dmfet_section(opt_dmfet, opt_dmfet_section)
125
126 ! Get the orbital coefficients
127 CALL get_qs_env(qs_env=qs_env, mos=mos, para_env=para_env)
128 CALL get_mo_set(mo_set=mos(1), mo_coeff=mo_coeff, nao=nao)
129
130 ! Make cp_fm matrices
131 NULLIFY (blacs_env)
132 CALL cp_blacs_env_create(blacs_env=blacs_env, para_env=para_env)
133
134 NULLIFY (opt_dmfet%dmfet_pot, opt_dmfet%dm_1, opt_dmfet%dm_2, opt_dmfet%dm_total, opt_dmfet%dm_diff)
135 DEALLOCATE (opt_dmfet%dmfet_pot, opt_dmfet%dm_subsys, opt_dmfet%dm_total, opt_dmfet%dm_diff)
136 NULLIFY (fm_struct)
137
138 CALL cp_fm_struct_create(fm_struct, para_env=para_env, context=blacs_env, &
139 nrow_global=nao, ncol_global=nao)
140 CALL cp_fm_create(opt_dmfet%dmfet_pot, fm_struct, name="dmfet_pot")
141 CALL cp_fm_create(opt_dmfet%dm_subsys, fm_struct, name="dm_subsys")
142 CALL cp_fm_create(opt_dmfet%dm_total, fm_struct, name="dm_total")
143 CALL cp_fm_create(opt_dmfet%dm_diff, fm_struct, name="dm_diff")
144
145 CALL cp_fm_set_all(opt_dmfet%dmfet_pot, 0.0_dp)
146 CALL cp_fm_set_all(opt_dmfet%dm_subsys, 0.0_dp)
147 CALL cp_fm_set_all(opt_dmfet%dm_total, 0.0_dp)
148 CALL cp_fm_set_all(opt_dmfet%dm_diff, 0.0_dp)
149
150 ! Beta spin counterparts
151 IF (opt_dmfet%open_shell_embed) THEN
152 NULLIFY (opt_dmfet%dmfet_pot_beta, opt_dmfet%dm_subsys_beta, &
153 opt_dmfet%dm_total_beta, opt_dmfet%dm_diff_beta)
154 ALLOCATE (opt_dmfet%dmfet_pot_beta, opt_dmfet%dm_subsys_beta, &
155 opt_dmfet%dm_total_beta, opt_dmfet%dm_diff_beta)
156 CALL cp_fm_create(opt_dmfet%dmfet_pot_beta, fm_struct, name="dmfet_pot_beta")
157 CALL cp_fm_create(opt_dmfet%dm_subsys_beta, fm_struct, name="dm_subsys_beta")
158 CALL cp_fm_create(opt_dmfet%dm_total_beta, fm_struct, name="dm_total_beta")
159 CALL cp_fm_create(opt_dmfet%dm_diff_beta, fm_struct, name="dm_diff_beta")
160
161 CALL cp_fm_set_all(opt_dmfet%dmfet_pot_beta, 0.0_dp)
162 CALL cp_fm_set_all(opt_dmfet%dm_subsys_beta, 0.0_dp)
163 CALL cp_fm_set_all(opt_dmfet%dm_total_beta, 0.0_dp)
164 CALL cp_fm_set_all(opt_dmfet%dm_diff_beta, 0.0_dp)
165 END IF
166
167 ! Release structure and context
168 CALL cp_fm_struct_release(fm_struct)
169 CALL cp_blacs_env_release(blacs_env)
170
171 ! Array to store functional values
172 ALLOCATE (opt_dmfet%w_func(opt_dmfet%n_iter))
173 opt_dmfet%w_func = 0.0_dp
174
175 ! Allocate max_diff and int_diff
176 diff_size = 1
177 IF (opt_dmfet%open_shell_embed) diff_size = 2
178 ALLOCATE (opt_dmfet%max_diff(diff_size))
179 ALLOCATE (opt_dmfet%int_diff(diff_size))
180
181 END SUBROUTINE prepare_dmfet_opt
182
183! **************************************************************************************************
184!> \brief ...
185!> \param opt_dmfet ...
186! **************************************************************************************************
187 SUBROUTINE release_dmfet_opt(opt_dmfet)
188 TYPE(opt_dmfet_pot_type) :: opt_dmfet
189
190 IF (ASSOCIATED(opt_dmfet%dmfet_pot)) THEN
191 CALL cp_fm_release(opt_dmfet%dmfet_pot)
192 DEALLOCATE (opt_dmfet%dmfet_pot)
193 NULLIFY (opt_dmfet%dmfet_pot)
194 END IF
195 IF (ASSOCIATED(opt_dmfet%dm_subsys)) THEN
196 CALL cp_fm_release(opt_dmfet%dm_subsys)
197 DEALLOCATE (opt_dmfet%dm_subsys)
198 NULLIFY (opt_dmfet%dm_subsys)
199 END IF
200 IF (ASSOCIATED(opt_dmfet%dm_total)) THEN
201 CALL cp_fm_release(opt_dmfet%dm_total)
202 DEALLOCATE (opt_dmfet%dm_total)
203 NULLIFY (opt_dmfet%dm_total)
204 END IF
205 IF (ASSOCIATED(opt_dmfet%dm_diff)) THEN
206 CALL cp_fm_release(opt_dmfet%dm_diff)
207 DEALLOCATE (opt_dmfet%dm_diff)
208 NULLIFY (opt_dmfet%dm_diff)
209 END IF
210
211 IF (opt_dmfet%open_shell_embed) THEN
212 IF (ASSOCIATED(opt_dmfet%dmfet_pot_beta)) THEN
213 CALL cp_fm_release(opt_dmfet%dmfet_pot_beta)
214 DEALLOCATE (opt_dmfet%dmfet_pot_beta)
215 NULLIFY (opt_dmfet%dmfet_pot_beta)
216 END IF
217 IF (ASSOCIATED(opt_dmfet%dm_subsys_beta)) THEN
218 CALL cp_fm_release(opt_dmfet%dm_subsys_beta)
219 DEALLOCATE (opt_dmfet%dm_subsys_beta)
220 NULLIFY (opt_dmfet%dm_subsys_beta)
221 END IF
222 IF (ASSOCIATED(opt_dmfet%dm_total_beta)) THEN
223 CALL cp_fm_release(opt_dmfet%dm_total_beta)
224 DEALLOCATE (opt_dmfet%dm_total_beta)
225 NULLIFY (opt_dmfet%dm_total_beta)
226 END IF
227 IF (ASSOCIATED(opt_dmfet%dm_diff_beta)) THEN
228 CALL cp_fm_release(opt_dmfet%dm_diff_beta)
229 DEALLOCATE (opt_dmfet%dm_diff_beta)
230 NULLIFY (opt_dmfet%dm_diff_beta)
231 END IF
232 END IF
233
234 DEALLOCATE (opt_dmfet%w_func)
235 DEALLOCATE (opt_dmfet%max_diff)
236 DEALLOCATE (opt_dmfet%int_diff)
237 DEALLOCATE (opt_dmfet%all_nspins)
238
239 END SUBROUTINE release_dmfet_opt
240
241! **************************************************************************************************
242!> \brief Builds density matrices from MO coefficients in full matrix format
243!> \param qs_env ...
244!> \param dm ...
245!> \param open_shell Subsystem is open shell
246!> \param open_shell_embed Embedding is open shell
247!> \param dm_beta ...
248! **************************************************************************************************
249 SUBROUTINE build_full_dm(qs_env, dm, open_shell, open_shell_embed, dm_beta)
250 TYPE(qs_environment_type), POINTER :: qs_env
251 TYPE(cp_fm_type), INTENT(IN) :: dm
252 LOGICAL :: open_shell, open_shell_embed
253 TYPE(cp_fm_type), INTENT(IN) :: dm_beta
254
255 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_full_dm'
256
257 INTEGER :: handle, homo, nao
258 REAL(kind=dp) :: coeff
259 TYPE(cp_fm_type), POINTER :: mo_coeff
260 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
261 TYPE(mp_para_env_type), POINTER :: para_env
262
263 CALL timeset(routinen, handle)
264
265 coeff = 2.0_dp
266 IF (open_shell_embed) coeff = 1.0_dp
267
268 ! Get the orbital coefficients
269 CALL get_qs_env(qs_env=qs_env, mos=mos)
270 CALL get_mo_set(mo_set=mos(1), mo_coeff=mo_coeff, nao=nao, homo=homo)
271
272 ! Build the density matrix
273 CALL parallel_gemm(transa="N", transb="T", m=nao, n=nao, &
274 k=homo, alpha=coeff, &
275 matrix_a=mo_coeff, matrix_b=mo_coeff, &
276 beta=0.0_dp, matrix_c=dm)
277
278 ! Open shell
279 IF (open_shell) THEN
280 CALL get_mo_set(mo_set=mos(2), mo_coeff=mo_coeff, nao=nao, homo=homo)
281
282 ! Build the density matrix
283 CALL parallel_gemm(transa="N", transb="T", m=nao, n=nao, &
284 k=homo, alpha=coeff, &
285 matrix_a=mo_coeff, matrix_b=mo_coeff, &
286 beta=0.0_dp, matrix_c=dm_beta)
287 END IF
288
289 ! If embedding is open shell, but subsystem is not, copy alpha-spin DM into beta-spin DM
290 IF (open_shell_embed .AND. (.NOT. open_shell)) THEN
291 CALL get_qs_env(qs_env=qs_env, para_env=para_env)
292 CALL cp_fm_copy_general(dm, dm_beta, para_env)
293
294 END IF
295
296 CALL timestop(handle)
297
298 END SUBROUTINE build_full_dm
299
300! **************************************************************************************************
301!> \brief ...
302!> \param opt_dmfet ...
303!> \param qs_env ...
304! **************************************************************************************************
305 SUBROUTINE check_dmfet(opt_dmfet, qs_env)
306 TYPE(opt_dmfet_pot_type) :: opt_dmfet
307 TYPE(qs_environment_type), POINTER :: qs_env
308
309 REAL(kind=dp) :: max_diff, max_diff_beta, trace
310 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
311 TYPE(dbcsr_type), POINTER :: diff_dbcsr, dm_s
312
313 CALL get_qs_env(qs_env, matrix_s=matrix_s)
314
315 NULLIFY (diff_dbcsr)
316 CALL dbcsr_init_p(diff_dbcsr)
317 CALL dbcsr_create(matrix=diff_dbcsr, &
318 template=matrix_s(1)%matrix, &
319 matrix_type=dbcsr_type_no_symmetry)
320
321 NULLIFY (dm_s)
322 CALL dbcsr_init_p(dm_s)
323 CALL dbcsr_create(matrix=dm_s, &
324 template=matrix_s(1)%matrix, &
325 matrix_type=dbcsr_type_no_symmetry)
326
327 CALL copy_fm_to_dbcsr(opt_dmfet%dm_diff, diff_dbcsr, keep_sparsity=.false.)
328
329 CALL dbcsr_multiply("N", "N", 1.0_dp, diff_dbcsr, matrix_s(1)%matrix, &
330 0.0_dp, dm_s)
331
332 CALL dbcsr_trace(dm_s, trace)
333
334 IF (opt_dmfet%open_shell_embed) THEN
335 CALL copy_fm_to_dbcsr(opt_dmfet%dm_diff_beta, diff_dbcsr, keep_sparsity=.false.)
336
337 CALL dbcsr_multiply("N", "N", 1.0_dp, diff_dbcsr, matrix_s(1)%matrix, &
338 0.0_dp, dm_s)
339
340 CALL dbcsr_trace(dm_s, trace)
341
342 END IF
343
344 ! Release dbcsr objects
345 CALL dbcsr_release(diff_dbcsr)
346 CALL dbcsr_release(dm_s)
347
348 ! Find the absolute maximum value of the DM difference
349 CALL cp_fm_maxabsval(opt_dmfet%dm_diff, max_diff)
350 IF (opt_dmfet%open_shell_embed) THEN
351 CALL cp_fm_maxabsval(opt_dmfet%dm_diff_beta, max_diff_beta)
352 END IF
353
354 END SUBROUTINE check_dmfet
355
356END MODULE optimize_dmfet_potential
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:282
cp_blacs_env::cp_blacs_env_create
subroutine, public cp_blacs_env_create(blacs_env, para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
allocates and initializes a type that represent a blacs context
Definition cp_blacs_env.F:123
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_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:118
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_copy_general
subroutine, public cp_fm_copy_general(source, destination, para_env)
General copy of a fm matrix to another fm matrix. Uses non-blocking MPI rather than ScaLAPACK.
Definition cp_fm_types.F:1538
cp_fm_types::cp_fm_maxabsval
subroutine, public cp_fm_maxabsval(matrix, a_max, ir_max, ic_max)
find the maximum absolute value of the matrix element maxval(abs(matrix))
Definition cp_fm_types.F:1064
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:535
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
embed_types
Definition embed_types.F:8
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_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
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
optimize_dmfet_potential
Definition optimize_dmfet_potential.F:8
optimize_dmfet_potential::check_dmfet
subroutine, public check_dmfet(opt_dmfet, qs_env)
...
Definition optimize_dmfet_potential.F:306
optimize_dmfet_potential::release_dmfet_opt
subroutine, public release_dmfet_opt(opt_dmfet)
...
Definition optimize_dmfet_potential.F:188
optimize_dmfet_potential::build_full_dm
subroutine, public build_full_dm(qs_env, dm, open_shell, open_shell_embed, dm_beta)
Builds density matrices from MO coefficients in full matrix format.
Definition optimize_dmfet_potential.F:250
optimize_dmfet_potential::prepare_dmfet_opt
subroutine, public prepare_dmfet_opt(qs_env, opt_dmfet, opt_dmfet_section)
...
Definition optimize_dmfet_potential.F:112
optimize_dmfet_potential::subsys_spin
logical function, public subsys_spin(qs_env)
...
Definition optimize_dmfet_potential.F:93
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
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_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:559
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
embed_types::opt_dmfet_pot_type
Type containing main data for matrix embedding potential optimization.
Definition embed_types.F:105
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46