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molecular_states.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 Routines for the calculation of molecular states
10!> \author CJM
11! **************************************************************************************************
12MODULE molecular_states
13 USE atomic_kind_types, ONLY: atomic_kind_type
14 USE bibliography, ONLY: hunt2003,&
15 cite_reference
16 USE cell_types, ONLY: cell_type
17 USE cp_control_types, ONLY: dft_control_type
18 USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
19 USE cp_fm_diag, ONLY: choose_eigv_solver
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_get_element,&
25 cp_fm_get_info,&
26 cp_fm_release,&
27 cp_fm_to_fm,&
28 cp_fm_type
29 USE cp_log_handling, ONLY: cp_get_default_logger,&
30 cp_logger_get_default_io_unit,&
31 cp_logger_type
32 USE cp_output_handling, ONLY: cp_p_file,&
33 cp_print_key_finished_output,&
34 cp_print_key_should_output,&
35 cp_print_key_unit_nr
36 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
37 USE dbcsr_api, ONLY: dbcsr_type
38 USE input_section_types, ONLY: section_get_ivals,&
39 section_vals_type,&
40 section_vals_val_get
41 USE kinds, ONLY: default_path_length,&
42 default_string_length,&
43 dp
44 USE message_passing, ONLY: mp_para_env_type
45 USE molecule_types, ONLY: molecule_type
46 USE parallel_gemm_api, ONLY: parallel_gemm
47 USE particle_list_types, ONLY: particle_list_type
48 USE particle_types, ONLY: particle_type
49 USE pw_env_types, ONLY: pw_env_type
50 USE pw_types, ONLY: pw_c1d_gs_type,&
51 pw_r3d_rs_type
52 USE qs_collocate_density, ONLY: calculate_wavefunction
53 USE qs_environment_types, ONLY: get_qs_env,&
54 qs_environment_type
55 USE qs_kind_types, ONLY: qs_kind_type
56#include "./base/base_uses.f90"
57
58 IMPLICIT NONE
59
60 PRIVATE
61
62! *** Global parameters ***
63
64 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'molecular_states'
65
66 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .false.
67
68! *** Public subroutines ***
69
70 PUBLIC :: construct_molecular_states
71
72CONTAINS
73
74! **************************************************************************************************
75!> \brief constructs molecular states. mo_localized gets overwritten!
76!> \param molecule_set ...
77!> \param mo_localized ...
78!> \param mo_coeff ...
79!> \param mo_eigenvalues ...
80!> \param Hks ...
81!> \param matrix_S ...
82!> \param qs_env ...
83!> \param wf_r ...
84!> \param wf_g ...
85!> \param loc_print_section ...
86!> \param particles ...
87!> \param tag ...
88!> \param marked_states ...
89!> \param ispin ...
90! **************************************************************************************************
91 SUBROUTINE construct_molecular_states(molecule_set, mo_localized, &
92 mo_coeff, mo_eigenvalues, Hks, matrix_S, qs_env, wf_r, wf_g, &
93 loc_print_section, particles, tag, marked_states, ispin)
94
95 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
96 TYPE(cp_fm_type), INTENT(IN) :: mo_localized, mo_coeff
97 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues
98 TYPE(dbcsr_type), POINTER :: hks, matrix_s
99 TYPE(qs_environment_type), POINTER :: qs_env
100 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: wf_r
101 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: wf_g
102 TYPE(section_vals_type), POINTER :: loc_print_section
103 TYPE(particle_list_type), POINTER :: particles
104 CHARACTER(LEN=*), INTENT(IN) :: tag
105 INTEGER, DIMENSION(:), POINTER :: marked_states
106 INTEGER, INTENT(IN) :: ispin
107
108 CHARACTER(len=*), PARAMETER :: routinen = 'construct_molecular_states'
109
110 CHARACTER(LEN=default_path_length) :: filename
111 CHARACTER(LEN=default_string_length) :: title
112 INTEGER :: handle, i, imol, iproc, k, n_rep, &
113 ncol_global, nproc, nrow_global, ns, &
114 output_unit, unit_nr, unit_report
115 INTEGER, DIMENSION(:), POINTER :: ind, mark_list
116 INTEGER, DIMENSION(:, :), POINTER :: mark_states
117 INTEGER, POINTER :: nstates(:), states(:)
118 LOGICAL :: explicit, mpi_io
119 REAL(kind=dp) :: tmp
120 REAL(kind=dp), ALLOCATABLE :: evals(:)
121 REAL(kind=dp), DIMENSION(:), POINTER :: eval_range
122 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
123 TYPE(cell_type), POINTER :: cell
124 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
125 TYPE(cp_fm_type) :: b, c, d, d_igk, e_vectors, &
126 rot_e_vectors, smo, storage
127 TYPE(cp_logger_type), POINTER :: logger
128 TYPE(dft_control_type), POINTER :: dft_control
129 TYPE(mp_para_env_type), POINTER :: para_env
130 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
131 TYPE(pw_env_type), POINTER :: pw_env
132 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
133
134 CALL cite_reference(hunt2003)
135
136 CALL timeset(routinen, handle)
137
138 NULLIFY (logger, mark_states, mark_list, para_env)
139 logger => cp_get_default_logger()
140 !-----------------------------------------------------------------------------
141 ! 1.
142 !-----------------------------------------------------------------------------
143 CALL get_qs_env(qs_env, para_env=para_env)
144 nproc = para_env%num_pe
145 output_unit = cp_logger_get_default_io_unit(logger)
146 CALL section_vals_val_get(loc_print_section, "MOLECULAR_STATES%CUBE_EVAL_RANGE", &
147 explicit=explicit)
148 IF (explicit) THEN
149 CALL section_vals_val_get(loc_print_section, "MOLECULAR_STATES%CUBE_EVAL_RANGE", &
150 r_vals=eval_range)
151 ELSE
152 ALLOCATE (eval_range(2))
153 eval_range(1) = -huge(0.0_dp)
154 eval_range(2) = +huge(0.0_dp)
155 END IF
156 CALL section_vals_val_get(loc_print_section, "MOLECULAR_STATES%MARK_STATES", &
157 n_rep_val=n_rep)
158 IF (n_rep .GT. 0) THEN
159 ALLOCATE (mark_states(2, n_rep))
160 IF (.NOT. ASSOCIATED(marked_states)) THEN
161 ALLOCATE (marked_states(n_rep))
162 END IF
163 DO i = 1, n_rep
164 CALL section_vals_val_get(loc_print_section, "MOLECULAR_STATES%MARK_STATES", &
165 i_rep_val=i, i_vals=mark_list)
166 mark_states(:, i) = mark_list(:)
167 END DO
168 ELSE
169 NULLIFY (marked_states)
170 END IF
171
172 !-----------------------------------------------------------------------------
173 !-----------------------------------------------------------------------------
174 ! 2.
175 !-----------------------------------------------------------------------------
176 unit_report = cp_print_key_unit_nr(logger, loc_print_section, "MOLECULAR_STATES", &
177 extension=".data", middle_name="Molecular_DOS", log_filename=.false.)
178 IF (unit_report > 0) THEN
179 WRITE (unit_report, *) SIZE(mo_eigenvalues), " number of states "
180 DO i = 1, SIZE(mo_eigenvalues)
181 WRITE (unit_report, *) mo_eigenvalues(i)
182 END DO
183 END IF
184
185 !-----------------------------------------------------------------------------
186 !-----------------------------------------------------------------------------
187 ! 3.
188 !-----------------------------------------------------------------------------
189 CALL cp_fm_get_info(mo_localized, &
190 ncol_global=ncol_global, &
191 nrow_global=nrow_global)
192 CALL cp_fm_create(smo, mo_coeff%matrix_struct)
193 CALL cp_dbcsr_sm_fm_multiply(matrix_s, mo_coeff, smo, ncol_global)
194
195 !-----------------------------------------------------------------------------
196 !-----------------------------------------------------------------------------
197 ! 4.
198 !-----------------------------------------------------------------------------
199 ALLOCATE (nstates(2))
200
201 CALL cp_fm_create(storage, mo_localized%matrix_struct, name='storage')
202
203 DO imol = 1, SIZE(molecule_set)
204 IF (ASSOCIATED(molecule_set(imol)%lmi)) THEN
205 nstates(1) = molecule_set(imol)%lmi(ispin)%nstates
206 ELSE
207 nstates(1) = 0
208 END IF
209 nstates(2) = para_env%mepos
210
211 CALL para_env%maxloc(nstates)
212
213 IF (nstates(1) == 0) cycle
214 NULLIFY (states)
215 ALLOCATE (states(nstates(1)))
216 states(:) = 0
217
218 iproc = nstates(2)
219 IF (iproc == para_env%mepos) THEN
220 states(:) = molecule_set(imol)%lmi(ispin)%states(:)
221 END IF
222 !!BCAST from here root = iproc
223 CALL para_env%bcast(states, iproc)
224
225 ns = nstates(1)
226 ind => states(:)
227 ALLOCATE (evals(ns))
228
229 NULLIFY (fm_struct_tmp)
230
231 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nrow_global, &
232 ncol_global=ns, &
233 para_env=mo_localized%matrix_struct%para_env, &
234 context=mo_localized%matrix_struct%context)
235
236 CALL cp_fm_create(b, fm_struct_tmp, name="b")
237 CALL cp_fm_create(c, fm_struct_tmp, name="c")
238 CALL cp_fm_create(rot_e_vectors, fm_struct_tmp, name="rot_e_vectors")
239
240 CALL cp_fm_struct_release(fm_struct_tmp)
241
242 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=ns, ncol_global=ns, &
243 para_env=mo_localized%matrix_struct%para_env, &
244 context=mo_localized%matrix_struct%context)
245
246 CALL cp_fm_create(d, fm_struct_tmp, name="d")
247 CALL cp_fm_create(e_vectors, fm_struct_tmp, name="e_vectors")
248 CALL cp_fm_struct_release(fm_struct_tmp)
249
250 DO i = 1, ns
251 CALL cp_fm_to_fm(mo_localized, b, 1, ind(i), i)
252 END DO
253
254 CALL cp_dbcsr_sm_fm_multiply(hks, b, c, ns)
255
256 CALL parallel_gemm('T', 'N', ns, ns, nrow_global, 1.0_dp, &
257 b, c, 0.0_dp, d)
258
259 CALL choose_eigv_solver(d, e_vectors, evals)
260
261 IF (output_unit > 0) WRITE (output_unit, *) ""
262 IF (output_unit > 0) WRITE (output_unit, *) "MOLECULE ", imol
263 IF (output_unit > 0) WRITE (output_unit, *) "NUMBER OF STATES ", ns
264 IF (output_unit > 0) WRITE (output_unit, *) "EIGENVALUES"
265 IF (output_unit > 0) WRITE (output_unit, *) ""
266 IF (output_unit > 0) WRITE (output_unit, *) "ENERGY original MO-index"
267
268 DO k = 1, ns
269 IF (ASSOCIATED(mark_states)) THEN
270 DO i = 1, n_rep
271 IF (imol == mark_states(1, i) .AND. k == mark_states(2, i)) marked_states(i) = ind(k)
272 END DO
273 END IF
274 IF (output_unit > 0) WRITE (output_unit, *) evals(k), ind(k)
275 END DO
276 IF (unit_report > 0) THEN
277 WRITE (unit_report, *) imol, ns, " imol, number of states"
278 DO k = 1, ns
279 WRITE (unit_report, *) evals(k)
280 END DO
281 END IF
282
283 CALL parallel_gemm('N', 'N', nrow_global, ns, ns, 1.0_dp, &
284 b, e_vectors, 0.0_dp, rot_e_vectors)
285
286 DO i = 1, ns
287 CALL cp_fm_to_fm(rot_e_vectors, storage, 1, i, ind(i))
288 END DO
289
290 IF (.false.) THEN ! this is too much data for large systems
291 ! compute Eq. 6 from P. Hunt et al. (CPL 376, p. 68-74)
292 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=ns, &
293 ncol_global=ncol_global, &
294 para_env=mo_localized%matrix_struct%para_env, &
295 context=mo_localized%matrix_struct%context)
296 CALL cp_fm_create(d_igk, fm_struct_tmp)
297 CALL cp_fm_struct_release(fm_struct_tmp)
298 CALL parallel_gemm('T', 'N', ns, ncol_global, nrow_global, 1.0_dp, &
299 rot_e_vectors, smo, 0.0_dp, d_igk)
300 DO i = 1, ns
301 DO k = 1, ncol_global
302 CALL cp_fm_get_element(d_igk, i, k, tmp)
303 IF (unit_report > 0) THEN
304 WRITE (unit_report, *) tmp**2
305 END IF
306 END DO
307 END DO
308 CALL cp_fm_release(d_igk)
309 END IF
310
311 IF (btest(cp_print_key_should_output(logger%iter_info, loc_print_section, &
312 "MOLECULAR_STATES%CUBES"), cp_p_file)) THEN
313
314 CALL get_qs_env(qs_env=qs_env, &
315 atomic_kind_set=atomic_kind_set, &
316 qs_kind_set=qs_kind_set, &
317 cell=cell, &
318 dft_control=dft_control, &
319 particle_set=particle_set, &
320 pw_env=pw_env)
321
322 DO i = 1, ns
323 IF (evals(i) < eval_range(1) .OR. evals(i) > eval_range(2)) cycle
324
325 CALL calculate_wavefunction(rot_e_vectors, i, wf_r, &
326 wf_g, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, &
327 pw_env)
328
329 WRITE (filename, '(a9,I4.4,a1,I5.5,a4)') "MOLECULE_", imol, "_", i, tag
330 WRITE (title, '(A,I0,A,I0,A,F14.6,A,I0)') "Mol. Eigenstate ", i, " of ", ns, " E [a.u.] = ", &
331 evals(i), " Orig. index ", ind(i)
332 mpi_io = .true.
333 unit_nr = cp_print_key_unit_nr(logger, loc_print_section, "MOLECULAR_STATES%CUBES", &
334 extension=".cube", middle_name=trim(filename), log_filename=.false., &
335 mpi_io=mpi_io)
336 CALL cp_pw_to_cube(wf_r, unit_nr, particles=particles, title=title, &
337 stride=section_get_ivals(loc_print_section, &
338 "MOLECULAR_STATES%CUBES%STRIDE"), mpi_io=mpi_io)
339 CALL cp_print_key_finished_output(unit_nr, logger, loc_print_section, &
340 "MOLECULAR_STATES%CUBES", mpi_io=mpi_io)
341 END DO
342 END IF
343
344 DEALLOCATE (evals)
345 CALL cp_fm_release(b)
346 CALL cp_fm_release(c)
347 CALL cp_fm_release(d)
348 CALL cp_fm_release(e_vectors)
349 CALL cp_fm_release(rot_e_vectors)
350
351 DEALLOCATE (states)
352
353 END DO
354 CALL cp_fm_release(smo)
355 CALL cp_fm_to_fm(storage, mo_localized)
356 CALL cp_fm_release(storage)
357 IF (ASSOCIATED(mark_states)) THEN
358 DEALLOCATE (mark_states)
359 END IF
360 DEALLOCATE (nstates)
361 CALL cp_print_key_finished_output(unit_report, logger, loc_print_section, &
362 "MOLECULAR_STATES")
363 !------------------------------------------------------------------------------
364
365 IF (.NOT. explicit) THEN
366 DEALLOCATE (eval_range)
367 END IF
368
369 CALL timestop(handle)
370
371 END SUBROUTINE construct_molecular_states
372
373END MODULE molecular_states
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::hunt2003
integer, save, public hunt2003
Definition bibliography.F:43
cell_types
Handles all functions related to the CELL.
Definition cell_types.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::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:744
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition cp_fm_diag.F:17
cp_fm_diag::choose_eigv_solver
subroutine, public choose_eigv_solver(matrix, eigenvectors, eigenvalues, info)
Choose the Eigensolver depending on which library is available ELPA seems to be unstable for small sy...
Definition cp_fm_diag.F:208
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_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1016
cp_fm_types::cp_fm_get_element
subroutine, public cp_fm_get_element(matrix, irow_global, icol_global, alpha, local)
returns an element of a fm this value is valid on every cpu using this call is expensive
Definition cp_fm_types.F:643
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_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
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_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_realspace_grid_cube
A wrapper around pw_to_cube() which accepts particle_list_type.
Definition cp_realspace_grid_cube.F:12
cp_realspace_grid_cube::cp_pw_to_cube
subroutine, public cp_pw_to_cube(pw, unit_nr, title, particles, stride, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:45
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_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:989
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
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecular_states
Routines for the calculation of molecular states.
Definition molecular_states.F:12
molecular_states::construct_molecular_states
subroutine, public construct_molecular_states(molecule_set, mo_localized, mo_coeff, mo_eigenvalues, hks, matrix_s, qs_env, wf_r, wf_g, loc_print_section, particles, tag, marked_states, ispin)
constructs molecular states. mo_localized gets overwritten!
Definition molecular_states.F:94
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_list_types
represent a simple array based list of the given type
Definition particle_list_types.F:15
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_types
Definition pw_types.F:24
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_wavefunction
subroutine, public calculate_wavefunction(mo_vectors, ivector, rho, rho_gspace, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env, basis_type, external_vector)
maps a given wavefunction on the grid
Definition qs_collocate_density.F:2860
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
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
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
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
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
molecule_types::molecule_type
Definition molecule_types.F:110
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171