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qs_scf_post_se.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Does all kind of post scf calculations for semi-empirical
10!> \par History
11!> Started printing preliminary stuff for MO_CUBES and MO requires some
12!> more work to complete all other functionalities
13!> - Revise MO information printout (10.05.2021, MK)
14!> \author Teodoro Laino (07.2008)
15! **************************************************************************************************
16MODULE qs_scf_post_se
17
18 USE ai_moments, ONLY: moment
19 USE atomic_kind_types, ONLY: atomic_kind_type,&
20 get_atomic_kind
21 USE basis_set_types, ONLY: gto_basis_set_type
22 USE cell_types, ONLY: cell_type,&
23 pbc
24 USE cp_control_types, ONLY: dft_control_type
25 USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,&
26 dbcsr_p_type
27 USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
28 USE cp_log_handling, ONLY: cp_get_default_logger,&
29 cp_logger_get_default_io_unit,&
30 cp_logger_type
31 USE cp_output_handling, ONLY: cp_p_file,&
32 cp_print_key_finished_output,&
33 cp_print_key_should_output,&
34 cp_print_key_unit_nr
35 USE cp_result_methods, ONLY: cp_results_erase,&
36 put_results
37 USE cp_result_types, ONLY: cp_result_type
38 USE eeq_method, ONLY: eeq_print
39 USE input_section_types, ONLY: section_get_ival,&
40 section_vals_get,&
41 section_vals_get_subs_vals,&
42 section_vals_type,&
43 section_vals_val_get
44 USE kinds, ONLY: default_string_length,&
45 dp
46 USE mathconstants, ONLY: twopi,&
47 z_one,&
48 z_zero
49 USE message_passing, ONLY: mp_para_env_type
50 USE moments_utils, ONLY: get_reference_point
51 USE orbital_pointers, ONLY: coset,&
52 ncoset
53 USE particle_list_types, ONLY: particle_list_type
54 USE particle_types, ONLY: particle_type
55 USE physcon, ONLY: debye
56 USE qs_environment_types, ONLY: get_qs_env,&
57 qs_environment_type
58 USE qs_kind_types, ONLY: get_qs_kind,&
59 qs_kind_type
60 USE qs_ks_methods, ONLY: qs_ks_update_qs_env
61 USE qs_ks_types, ONLY: qs_ks_did_change
62 USE qs_rho_types, ONLY: qs_rho_get,&
63 qs_rho_type
64 USE qs_scf_output, ONLY: qs_scf_write_mos
65 USE qs_scf_types, ONLY: qs_scf_env_type
66 USE qs_subsys_types, ONLY: qs_subsys_get,&
67 qs_subsys_type
68 USE semi_empirical_types, ONLY: get_se_param,&
69 semi_empirical_type
70#include "./base/base_uses.f90"
71
72 IMPLICIT NONE
73 PRIVATE
74
75 ! Global parameters
76 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_post_se'
77 PUBLIC :: scf_post_calculation_se
78
79CONTAINS
80
81! **************************************************************************************************
82!> \brief collects possible post - scf calculations and prints info / computes properties.
83!> specific for Semi-empirical calculations
84!> \param qs_env the qs_env in which the qs_env lives
85!> \par History
86!> 07.2008 created [tlaino] - Split from qs_scf_post (general)
87!> \author tlaino
88!> \note
89!> this function changes mo_eigenvectors and mo_eigenvalues, depending on the print keys.
90!> In particular, MO_CUBES causes the MOs to be rotated to make them eigenstates of the KS
91!> matrix, and mo_eigenvalues is updated accordingly. This can, for unconverged wavefunctions,
92!> change afterwards slightly the forces (hence small numerical differences between MD
93!> with and without the debug print level). Ideally this should not happen...
94! **************************************************************************************************
95 SUBROUTINE scf_post_calculation_se(qs_env)
96
97 TYPE(qs_environment_type), POINTER :: qs_env
98
99 CHARACTER(len=*), PARAMETER :: routinen = 'scf_post_calculation_se'
100
101 INTEGER :: handle, output_unit
102 LOGICAL :: explicit, my_localized_wfn
103 TYPE(cp_logger_type), POINTER :: logger
104 TYPE(mp_para_env_type), POINTER :: para_env
105 TYPE(particle_list_type), POINTER :: particles
106 TYPE(qs_rho_type), POINTER :: rho
107 TYPE(qs_subsys_type), POINTER :: subsys
108 TYPE(section_vals_type), POINTER :: input, print_key, wfn_mix_section
109
110 CALL timeset(routinen, handle)
111
112 ! Writes the data that is already available in qs_env
113 CALL write_available_results(qs_env)
114
115 my_localized_wfn = .false.
116 NULLIFY (rho, subsys, particles, input, print_key, para_env)
117
118 logger => cp_get_default_logger()
119 output_unit = cp_logger_get_default_io_unit(logger)
120
121 cpassert(ASSOCIATED(qs_env))
122 ! Here we start with data that needs a postprocessing...
123 CALL get_qs_env(qs_env, &
124 rho=rho, &
125 input=input, &
126 subsys=subsys, &
127 para_env=para_env)
128 CALL qs_subsys_get(subsys, particles=particles)
129
130 ! Compute Atomic Charges
131 CALL qs_scf_post_charges(input, logger, qs_env, rho, para_env)
132
133 ! Moments of charge distribution
134 CALL qs_scf_post_moments(input, logger, qs_env)
135
136 ! MO_CUBES
137 print_key => section_vals_get_subs_vals(section_vals=input, &
138 subsection_name="DFT%PRINT%MO_CUBES")
139 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
140 cpwarn("Printing of MO cube files not implemented for Semi-Empirical method.")
141 END IF
142
143 ! STM
144 print_key => section_vals_get_subs_vals(section_vals=input, &
145 subsection_name="DFT%PRINT%STM")
146 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
147 cpwarn("STM not implemented for Semi-Empirical method.")
148 END IF
149
150 ! DFT+U
151 print_key => section_vals_get_subs_vals(section_vals=input, &
152 subsection_name="DFT%PRINT%PLUS_U")
153 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
154 cpwarn("DFT+U not available for Semi-Empirical method.")
155 END IF
156
157 ! Kinetic Energy
158 print_key => section_vals_get_subs_vals(section_vals=input, &
159 subsection_name="DFT%PRINT%KINETIC_ENERGY")
160 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
161 cpwarn("Kinetic energy not available for Semi-Empirical method.")
162 END IF
163
164 ! Wavefunction mixing
165 wfn_mix_section => section_vals_get_subs_vals(input, "DFT%PRINT%WFN_MIX")
166 CALL section_vals_get(wfn_mix_section, explicit=explicit)
167 IF (explicit .AND. .NOT. qs_env%run_rtp) THEN
168 cpwarn("Wavefunction mixing not implemented for Semi-Empirical method.")
169 END IF
170
171 ! Print coherent X-ray diffraction spectrum
172 print_key => section_vals_get_subs_vals(section_vals=input, &
173 subsection_name="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM")
174 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
175 cpwarn("XRAY_DIFFRACTION_SPECTRUM not implemented for Semi-Empirical calculations!")
176 END IF
177
178 ! Calculation of Electric Field Gradients
179 print_key => section_vals_get_subs_vals(section_vals=input, &
180 subsection_name="DFT%PRINT%ELECTRIC_FIELD_GRADIENT")
181 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
182 cpwarn("ELECTRIC_FIELD_GRADIENT not implemented for Semi-Empirical calculations!")
183 END IF
184
185 ! Calculation of EPR Hyperfine Coupling Tensors
186 print_key => section_vals_get_subs_vals(section_vals=input, &
187 subsection_name="DFT%PRINT%HYPERFINE_COUPLING_TENSOR")
188 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), &
189 cp_p_file)) THEN
190 cpwarn("HYPERFINE_COUPLING_TENSOR not implemented for Semi-Empirical calculations!")
191 END IF
192
193 CALL timestop(handle)
194
195 END SUBROUTINE scf_post_calculation_se
196
197! **************************************************************************************************
198!> \brief Computes and prints electric dipole moments
199!> We use the approximation for NDDO from
200!> Pople and Beveridge, Approximate Molecular Orbital Theory,
201!> Mc Graw Hill 1970
202!> mu = \sum_A [ Q_A * R_a + Tr(P_A*D_A) ]
203!> \param input ...
204!> \param logger ...
205!> \param qs_env the qs_env in which the qs_env lives
206! **************************************************************************************************
207 SUBROUTINE qs_scf_post_moments(input, logger, qs_env)
208 TYPE(section_vals_type), POINTER :: input
209 TYPE(cp_logger_type), POINTER :: logger
210 TYPE(qs_environment_type), POINTER :: qs_env
211
212 CHARACTER(LEN=default_string_length) :: description, dipole_type
213 COMPLEX(KIND=dp) :: dzeta, zeta
214 COMPLEX(KIND=dp), DIMENSION(3) :: dggamma, dzphase, ggamma, zphase
215 INTEGER :: i, iat, iatom, ikind, ix, j, nat, natom, &
216 natorb, nkind, nspin, reference, &
217 unit_nr
218 LOGICAL :: do_berry, found
219 REAL(kind=dp) :: charge_tot, ci(3), dci(3), dipole(3), dipole_deriv(3), drcc(3), dria(3), &
220 dtheta, gvec(3), q, rcc(3), ria(3), tcharge(2), theta, tmp(3), via(3), zeff
221 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ncharge
222 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: mom
223 REAL(kind=dp), DIMENSION(:), POINTER :: ref_point
224 REAL(kind=dp), DIMENSION(:, :), POINTER :: pblock
225 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
226 TYPE(cell_type), POINTER :: cell
227 TYPE(cp_result_type), POINTER :: results
228 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p
229 TYPE(dft_control_type), POINTER :: dft_control
230 TYPE(gto_basis_set_type), POINTER :: basis_set
231 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
232 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
233 TYPE(qs_rho_type), POINTER :: rho
234 TYPE(section_vals_type), POINTER :: print_key
235 TYPE(semi_empirical_type), POINTER :: se_kind
236
237 NULLIFY (results)
238 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MOMENTS")
239 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
240 ! Dipole Moments
241 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MOMENTS", &
242 extension=".data", middle_name="se_dipole", log_filename=.false.)
243
244 ! Reference point
245 reference = section_get_ival(print_key, keyword_name="REFERENCE")
246 NULLIFY (ref_point)
247 description = '[DIPOLE]'
248 CALL section_vals_val_get(print_key, "REF_POINT", r_vals=ref_point)
249 CALL section_vals_val_get(print_key, "PERIODIC", l_val=do_berry)
250 CALL get_reference_point(rcc, drcc, qs_env=qs_env, reference=reference, &
251 ref_point=ref_point)
252 !
253 NULLIFY (particle_set)
254 CALL get_qs_env(qs_env=qs_env, &
255 rho=rho, &
256 cell=cell, &
257 atomic_kind_set=atomic_kind_set, &
258 natom=natom, &
259 qs_kind_set=qs_kind_set, &
260 particle_set=particle_set, &
261 results=results, &
262 dft_control=dft_control)
263
264 CALL qs_rho_get(rho, rho_ao=matrix_p)
265 nspin = SIZE(matrix_p)
266 nkind = SIZE(atomic_kind_set)
267 ! net charges
268 ALLOCATE (ncharge(natom))
269 ncharge = 0.0_dp
270 DO ikind = 1, nkind
271 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
272 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind)
273 CALL get_se_param(se_kind, zeff=zeff, natorb=natorb)
274 DO iatom = 1, nat
275 iat = atomic_kind_set(ikind)%atom_list(iatom)
276 tcharge = 0.0_dp
277 DO i = 1, nspin
278 CALL dbcsr_get_block_p(matrix=matrix_p(i)%matrix, row=iat, col=iat, &
279 block=pblock, found=found)
280 IF (found) THEN
281 DO j = 1, natorb
282 tcharge(i) = tcharge(i) + pblock(j, j)
283 END DO
284 END IF
285 END DO
286 ncharge(iat) = zeff - sum(tcharge)
287 END DO
288 END DO
289 ! Contributions from net atomic charges
290 ! Dipole deriv will be the derivative of the Dipole(dM/dt=\sum e_j v_j)
291 dipole_deriv = 0.0_dp
292 dipole = 0.0_dp
293 IF (do_berry) THEN
294 dipole_type = "periodic (Berry phase)"
295 rcc = pbc(rcc, cell)
296 charge_tot = 0._dp
297 charge_tot = sum(ncharge)
298 ria = twopi*matmul(cell%h_inv, rcc)
299 zphase = cmplx(cos(ria), sin(ria), dp)**charge_tot
300
301 dria = twopi*matmul(cell%h_inv, drcc)
302 dzphase = charge_tot*cmplx(-sin(ria), cos(ria), dp)**(charge_tot - 1.0_dp)*dria
303
304 ggamma = z_one
305 dggamma = z_zero
306 DO ikind = 1, SIZE(atomic_kind_set)
307 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
308 DO i = 1, nat
309 iat = atomic_kind_set(ikind)%atom_list(i)
310 ria = particle_set(iat)%r(:)
311 ria = pbc(ria, cell)
312 via = particle_set(iat)%v(:)
313 q = ncharge(iat)
314 DO j = 1, 3
315 gvec = twopi*cell%h_inv(j, :)
316 theta = sum(ria(:)*gvec(:))
317 dtheta = sum(via(:)*gvec(:))
318 zeta = cmplx(cos(theta), sin(theta), kind=dp)**(-q)
319 dzeta = -q*cmplx(-sin(theta), cos(theta), kind=dp)**(-q - 1.0_dp)*dtheta
320 dggamma(j) = dggamma(j)*zeta + ggamma(j)*dzeta
321 ggamma(j) = ggamma(j)*zeta
322 END DO
323 END DO
324 END DO
325 dggamma = dggamma*zphase + ggamma*dzphase
326 ggamma = ggamma*zphase
327 IF (all(real(ggamma, kind=dp) /= 0.0_dp)) THEN
328 tmp = aimag(ggamma)/real(ggamma, kind=dp)
329 ci = atan(tmp)
330 dci = (1.0_dp/(1.0_dp + tmp**2))* &
331 (aimag(dggamma)*real(ggamma, kind=dp) - aimag(ggamma)* &
332 REAL(dggamma, kind=dp))/(real(ggamma, kind=dp))**2
333 dipole = matmul(cell%hmat, ci)/twopi
334 dipole_deriv = matmul(cell%hmat, dci)/twopi
335 END IF
336 ELSE
337 dipole_type = "non-periodic"
338 DO i = 1, natom
339 ! no pbc(particle_set(i)%r(:),cell) so that the total dipole is the sum of the molecular dipoles
340 ria = particle_set(i)%r(:)
341 q = ncharge(i)
342 dipole = dipole - q*(ria - rcc)
343 dipole_deriv(:) = dipole_deriv(:) - q*(particle_set(i)%v(:) - drcc)
344 END DO
345 END IF
346 ! Contributions from atomic polarization
347 ! No contribution to dipole derivatives
348 DO ikind = 1, nkind
349 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
350 CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set)
351 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind)
352 CALL get_se_param(se_kind, natorb=natorb)
353 ALLOCATE (mom(natorb, natorb, 3))
354 mom = 0.0_dp
355 CALL atomic_moments(mom, basis_set)
356 DO iatom = 1, nat
357 iat = atomic_kind_set(ikind)%atom_list(iatom)
358 DO i = 1, nspin
359 CALL dbcsr_get_block_p(matrix=matrix_p(i)%matrix, row=iat, col=iat, &
360 block=pblock, found=found)
361 IF (found) THEN
362 cpassert(natorb == SIZE(pblock, 1))
363 ix = coset(1, 0, 0) - 1
364 dipole(1) = dipole(1) + sum(pblock*mom(:, :, ix))
365 ix = coset(0, 1, 0) - 1
366 dipole(2) = dipole(2) + sum(pblock*mom(:, :, ix))
367 ix = coset(0, 0, 1) - 1
368 dipole(3) = dipole(3) + sum(pblock*mom(:, :, ix))
369 END IF
370 END DO
371 END DO
372 DEALLOCATE (mom)
373 END DO
374 CALL cp_results_erase(results=results, description=description)
375 CALL put_results(results=results, description=description, &
376 values=dipole(1:3))
377 IF (unit_nr > 0) THEN
378 WRITE (unit_nr, '(/,T2,A,T31,A50)') &
379 'SE_DIPOLE| Dipole type', adjustr(trim(dipole_type))
380 WRITE (unit_nr, '(T2,A,T30,3(1X,F16.8))') &
381 'SE_DIPOLE| Moment [a.u.]', dipole(1:3)
382 WRITE (unit_nr, '(T2,A,T30,3(1X,F16.8))') &
383 'SE_DIPOLE| Moment [Debye]', dipole(1:3)*debye
384 WRITE (unit_nr, '(T2,A,T30,3(1X,F16.8))') &
385 'SE_DIPOLE| Derivative [a.u.]', dipole_deriv(1:3)
386 END IF
387 CALL cp_print_key_finished_output(unit_nr, logger, print_key)
388 END IF
389
390 END SUBROUTINE qs_scf_post_moments
391
392! **************************************************************************************************
393!> \brief Computes the dipole integrals for an atom (a|x|b), a,b on atom A
394!> \param mom ...
395!> \param basis_set ...
396! **************************************************************************************************
397 SUBROUTINE atomic_moments(mom, basis_set)
398 REAL(kind=dp), DIMENSION(:, :, :) :: mom
399 TYPE(gto_basis_set_type), POINTER :: basis_set
400
401 INTEGER :: i, iset, jset, ncoa, ncob, nm, nset, &
402 sgfa, sgfb
403 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgf, nsgf
404 INTEGER, DIMENSION(:, :), POINTER :: first_sgf
405 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: work
406 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: mab
407 REAL(kind=dp), DIMENSION(3) :: rac, rbc
408 REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgf, sphi, zet
409
410 rac = 0.0_dp
411 rbc = 0.0_dp
412
413 first_sgf => basis_set%first_sgf
414 la_max => basis_set%lmax
415 la_min => basis_set%lmin
416 npgf => basis_set%npgf
417 nset = basis_set%nset
418 nsgf => basis_set%nsgf_set
419 rpgf => basis_set%pgf_radius
420 sphi => basis_set%sphi
421 zet => basis_set%zet
422
423 nm = 0
424 DO iset = 1, nset
425 ncoa = npgf(iset)*ncoset(la_max(iset))
426 nm = max(nm, ncoa)
427 END DO
428 ALLOCATE (mab(nm, nm, 4), work(nm, nm))
429
430 DO iset = 1, nset
431 ncoa = npgf(iset)*ncoset(la_max(iset))
432 sgfa = first_sgf(1, iset)
433 DO jset = 1, nset
434 ncob = npgf(jset)*ncoset(la_max(jset))
435 sgfb = first_sgf(1, jset)
436 !*** Calculate the primitive integrals ***
437 CALL moment(la_max(iset), npgf(iset), zet(:, iset), rpgf(:, iset), la_min(iset), &
438 la_max(jset), npgf(jset), zet(:, jset), rpgf(:, jset), 1, rac, rbc, mab)
439 !*** Contraction step ***
440 DO i = 1, 3
441 CALL dgemm("N", "N", ncoa, nsgf(jset), ncob, 1.0_dp, mab(1, 1, i), SIZE(mab, 1), &
442 sphi(1, sgfb), SIZE(sphi, 1), 0.0_dp, work(1, 1), SIZE(work, 1))
443 CALL dgemm("T", "N", nsgf(iset), nsgf(jset), ncoa, 1.0_dp, sphi(1, sgfa), SIZE(sphi, 1), &
444 work(1, 1), SIZE(work, 1), 1.0_dp, mom(sgfa, sgfb, i), SIZE(mom, 1))
445 END DO
446 END DO
447 END DO
448 DEALLOCATE (mab, work)
449
450 END SUBROUTINE atomic_moments
451! **************************************************************************************************
452!> \brief Computes and Prints Atomic Charges with several methods
453!> \param input ...
454!> \param logger ...
455!> \param qs_env the qs_env in which the qs_env lives
456!> \param rho ...
457!> \param para_env ...
458! **************************************************************************************************
459 SUBROUTINE qs_scf_post_charges(input, logger, qs_env, rho, para_env)
460 TYPE(section_vals_type), POINTER :: input
461 TYPE(cp_logger_type), POINTER :: logger
462 TYPE(qs_environment_type), POINTER :: qs_env
463 TYPE(qs_rho_type), POINTER :: rho
464 TYPE(mp_para_env_type), POINTER :: para_env
465
466 CHARACTER(LEN=2) :: aname
467 INTEGER :: i, iat, iatom, ikind, j, nat, natom, &
468 natorb, nkind, nspin, unit_nr
469 LOGICAL :: found
470 REAL(kind=dp) :: npe, zeff
471 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: mcharge
472 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: charges
473 REAL(kind=dp), DIMENSION(:, :), POINTER :: pblock
474 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
475 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p
476 TYPE(dft_control_type), POINTER :: dft_control
477 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
478 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
479 TYPE(section_vals_type), POINTER :: print_key
480 TYPE(semi_empirical_type), POINTER :: se_kind
481
482 NULLIFY (particle_set)
483 CALL get_qs_env(qs_env=qs_env, &
484 atomic_kind_set=atomic_kind_set, &
485 natom=natom, &
486 qs_kind_set=qs_kind_set, &
487 particle_set=particle_set, &
488 dft_control=dft_control)
489
490 ! Compute the mulliken charges
491 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MULLIKEN")
492 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
493 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MULLIKEN", extension=".mulliken", log_filename=.false.)
494 CALL qs_rho_get(rho, rho_ao=matrix_p)
495 nspin = SIZE(matrix_p)
496 npe = real(para_env%num_pe, kind=dp)
497 ALLOCATE (charges(natom, nspin), mcharge(natom))
498 charges = 0.0_dp
499 mcharge = 0.0_dp
500 ! calculate atomic charges
501 nkind = SIZE(atomic_kind_set)
502 DO ikind = 1, nkind
503 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
504 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind)
505 CALL get_se_param(se_kind, zeff=zeff, natorb=natorb)
506 DO iatom = 1, nat
507 iat = atomic_kind_set(ikind)%atom_list(iatom)
508 DO i = 1, nspin
509 CALL dbcsr_get_block_p(matrix=matrix_p(i)%matrix, row=iat, col=iat, &
510 block=pblock, found=found)
511 IF (found) THEN
512 DO j = 1, natorb
513 charges(iat, i) = charges(iat, i) + pblock(j, j)
514 END DO
515 END IF
516 END DO
517 mcharge(iat) = zeff/npe - sum(charges(iat, 1:nspin))
518 END DO
519 END DO
520 !
521 CALL para_env%sum(charges)
522 CALL para_env%sum(mcharge)
523 !
524 IF (unit_nr > 0) THEN
525 WRITE (unit=unit_nr, fmt="(/,/,T2,A)") "POPULATION ANALYSIS"
526 IF (nspin == 1) THEN
527 WRITE (unit=unit_nr, fmt="(/,T2,A,T70,A)") &
528 " # Atom Element Kind Atomic population", " Net charge"
529 DO ikind = 1, nkind
530 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
531 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind, element_symbol=aname)
532 DO iatom = 1, nat
533 iat = atomic_kind_set(ikind)%atom_list(iatom)
534 WRITE (unit=unit_nr, &
535 fmt="(T2,I7,6X,A2,3X,I6,T39,F12.6,T69,F12.6)") &
536 iat, aname, ikind, charges(iat, 1), mcharge(iat)
537 END DO
538 END DO
539 WRITE (unit=unit_nr, &
540 fmt="(T2,A,T39,F12.6,T69,F12.6,/)") &
541 "# Total charge", sum(charges(:, 1)), sum(mcharge(:))
542 ELSE
543 WRITE (unit=unit_nr, fmt="(/,T2,A)") &
544 "# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment"
545 DO ikind = 1, nkind
546 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
547 CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind, element_symbol=aname)
548 DO iatom = 1, nat
549 iat = atomic_kind_set(ikind)%atom_list(iatom)
550 WRITE (unit=unit_nr, &
551 fmt="(T2,I6,5X,A2,2X,I6,T29,4(1X,F12.6))") &
552 iat, aname, ikind, charges(iat, 1:2), mcharge(iat), charges(iat, 1) - charges(iat, 2)
553 END DO
554 END DO
555 WRITE (unit=unit_nr, &
556 fmt="(T2,A,T29,4(1X,F12.6),/)") &
557 "# Total charge and spin", sum(charges(:, 1)), sum(charges(:, 2)), sum(mcharge(:))
558 END IF
559 END IF
560
561 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MULLIKEN")
562
563 DEALLOCATE (charges, mcharge)
564 END IF
565
566 ! EEQ Charges
567 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%EEQ_CHARGES")
568 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
569 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EEQ_CHARGES", &
570 extension=".eeq", log_filename=.false.)
571 CALL eeq_print(qs_env, unit_nr, print_level=1, ext=.false.)
572 CALL cp_print_key_finished_output(unit_nr, logger, print_key)
573 END IF
574
575 ! Compute the Lowdin charges
576 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%LOWDIN")
577 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
578 cpwarn("Lowdin charges not available for semi-empirical calculations!")
579 END IF
580
581 ! Hirshfeld charges
582 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%HIRSHFELD")
583 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
584 cpwarn("Hirshfeld charges not available for semi-empirical calculations!")
585 END IF
586
587 ! MAO
588 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MAO_ANALYSIS")
589 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
590 cpwarn("MAO analysis not available for semi-empirical calculations!")
591 END IF
592
593 ! ED
594 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS")
595 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
596 cpwarn("ED analysis not available for semi-empirical calculations!")
597 END IF
598
599 END SUBROUTINE qs_scf_post_charges
600
601! **************************************************************************************************
602!> \brief Write QS results always available (if switched on through the print_keys)
603!> \param qs_env the qs_env in which the qs_env lives
604! **************************************************************************************************
605 SUBROUTINE write_available_results(qs_env)
606 TYPE(qs_environment_type), POINTER :: qs_env
607
608 CHARACTER(len=*), PARAMETER :: routinen = 'write_available_results'
609
610 INTEGER :: after, handle, ispin, iw, output_unit
611 LOGICAL :: omit_headers
612 TYPE(cp_logger_type), POINTER :: logger
613 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, rho_ao
614 TYPE(dft_control_type), POINTER :: dft_control
615 TYPE(mp_para_env_type), POINTER :: para_env
616 TYPE(particle_list_type), POINTER :: particles
617 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
618 TYPE(qs_rho_type), POINTER :: rho
619 TYPE(qs_scf_env_type), POINTER :: scf_env
620 TYPE(qs_subsys_type), POINTER :: subsys
621 TYPE(section_vals_type), POINTER :: dft_section, input
622
623 CALL timeset(routinen, handle)
624 NULLIFY (dft_control, particle_set, rho, ks_rmpv, dft_section, input, &
625 particles, subsys, para_env, rho_ao)
626 logger => cp_get_default_logger()
627 output_unit = cp_logger_get_default_io_unit(logger)
628
629 cpassert(ASSOCIATED(qs_env))
630 CALL get_qs_env(qs_env, &
631 dft_control=dft_control, &
632 particle_set=particle_set, &
633 rho=rho, &
634 matrix_ks=ks_rmpv, &
635 input=input, &
636 subsys=subsys, &
637 scf_env=scf_env, &
638 para_env=para_env)
639 CALL qs_subsys_get(subsys, particles=particles)
640 CALL qs_rho_get(rho, rho_ao=rho_ao)
641
642 ! Print MO information if requested
643 CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.true.)
644
645 ! Aat the end of SCF printout the projected DOS for each atomic kind
646 dft_section => section_vals_get_subs_vals(input, "DFT")
647 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%PDOS") &
648 , cp_p_file)) THEN
649 cpwarn("PDOS not implemented for Semi-Empirical calculations!")
650 END IF
651
652 ! Print the total density (electronic + core charge)
653 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
654 "DFT%PRINT%TOT_DENSITY_CUBE"), cp_p_file)) THEN
655 cpwarn("TOT_DENSITY_CUBE not implemented for Semi-Empirical calculations!")
656 END IF
657
658 ! Write cube file with electron density
659 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
660 "DFT%PRINT%E_DENSITY_CUBE"), cp_p_file)) THEN
661 cpwarn("E_DENSITY_CUBE not implemented for Semi-Empirical calculations!")
662 END IF ! print key
663
664 ! Write cube file with EFIELD
665 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
666 "DFT%PRINT%EFIELD_CUBE"), cp_p_file)) THEN
667 cpwarn("EFIELD_CUBE not implemented for Semi-Empirical calculations!")
668 END IF ! print key
669
670 ! Write cube file with ELF
671 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
672 "DFT%PRINT%ELF_CUBE"), cp_p_file)) THEN
673 cpwarn("ELF function not implemented for Semi-Empirical calculations!")
674 END IF ! print key
675
676 ! Print the hartree potential
677 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
678 "DFT%PRINT%V_HARTREE_CUBE"), cp_p_file)) THEN
679 cpwarn("V_HARTREE_CUBE not implemented for Semi-Empirical calculations!")
680 END IF
681
682 ! Print the XC potential
683 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
684 "DFT%PRINT%V_XC_CUBE"), cp_p_file)) THEN
685 cpwarn("V_XC_CUBE not available for Semi-Empirical calculations!")
686 END IF
687
688 ! Write the density matrix
689 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
690 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
691 "DFT%PRINT%AO_MATRICES/DENSITY"), cp_p_file)) THEN
692 iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/DENSITY", &
693 extension=".Log")
694 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
695 after = min(max(after, 1), 16)
696 DO ispin = 1, dft_control%nspins
697 CALL cp_dbcsr_write_sparse_matrix(rho_ao(ispin)%matrix, 4, after, qs_env, &
698 para_env, output_unit=iw, omit_headers=omit_headers)
699 END DO
700 CALL cp_print_key_finished_output(iw, logger, input, &
701 "DFT%PRINT%AO_MATRICES/DENSITY")
702 END IF
703
704 ! The Kohn-Sham matrix itself
705 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
706 "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)) THEN
707 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., just_energy=.false.)
708 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
709 iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX", &
710 extension=".Log")
711 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
712 after = min(max(after, 1), 16)
713 CALL cp_dbcsr_write_sparse_matrix(ks_rmpv(1)%matrix, 4, after, qs_env, &
714 para_env, output_unit=iw, omit_headers=omit_headers)
715 CALL cp_print_key_finished_output(iw, logger, input, &
716 "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX")
717 END IF
718
719 CALL timestop(handle)
720
721 END SUBROUTINE write_available_results
722
723END MODULE qs_scf_post_se
dgemm
static void dgemm(const char transa, const char transb, const int m, const int n, const int k, const double alpha, const double *a, const int lda, const double *b, const int ldb, const double beta, double *c, const int ldc)
Convenient wrapper to hide Fortran nature of dgemm_, swapping a and b.
Definition grid_cpu_task_list.c:214
cell_types::pbc
Definition cell_types.F:92
cp_result_methods::put_results
Definition cp_result_methods.F:39
ai_moments
Calculation of the moment integrals over Cartesian Gaussian-type functions.
Definition ai_moments.F:17
ai_moments::moment
subroutine, public moment(la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lc_max, rac, rbc, mab)
...
Definition ai_moments.F:986
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_types
Definition basis_set_types.F:15
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_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:692
cp_dbcsr_output
DBCSR output in CP2K.
Definition cp_dbcsr_output.F:17
cp_dbcsr_output::cp_dbcsr_write_sparse_matrix
subroutine, public cp_dbcsr_write_sparse_matrix(sparse_matrix, before, after, qs_env, para_env, first_row, last_row, first_col, last_col, scale, output_unit, omit_headers)
...
Definition cp_dbcsr_output.F:163
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:853
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:1063
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_result_methods
set of type/routines to handle the storage of results in force_envs
Definition cp_result_methods.F:17
cp_result_methods::cp_results_erase
subroutine, public cp_results_erase(results, description, nval)
erase a part of result_list
Definition cp_result_methods.F:362
cp_result_types
set of type/routines to handle the storage of results in force_envs
Definition cp_result_types.F:18
eeq_method
Calculation of charge equilibration method.
Definition eeq_method.F:12
eeq_method::eeq_print
subroutine, public eeq_print(qs_env, iounit, print_level, ext)
...
Definition eeq_method.F:124
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_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:980
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:731
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:704
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:1047
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
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::z_one
complex(kind=dp), parameter, public z_one
Definition mathconstants.F:143
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
mathconstants::z_zero
complex(kind=dp), parameter, public z_zero
Definition mathconstants.F:143
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
moments_utils
Calculates the moment integrals <a|r^m|b>
Definition moments_utils.F:15
moments_utils::get_reference_point
subroutine, public get_reference_point(rpoint, drpoint, qs_env, fist_env, reference, ref_point, ifirst, ilast)
...
Definition moments_utils.F:61
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::ncoset
integer, dimension(:), allocatable, public ncoset
Definition orbital_pointers.F:42
orbital_pointers::coset
integer, dimension(:, :, :), allocatable, public coset
Definition orbital_pointers.F:45
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
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::debye
real(kind=dp), parameter, public debye
Definition physcon.F:201
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_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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, harris_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, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:526
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:466
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:1097
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:937
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
qs_scf_output
Definition qs_scf_output.F:8
qs_scf_output::qs_scf_write_mos
subroutine, public qs_scf_write_mos(qs_env, scf_env, final_mos)
Write the MO eigenvector, eigenvalues, and occupation numbers to the output unit.
Definition qs_scf_output.F:187
qs_scf_post_se
Does all kind of post scf calculations for semi-empirical.
Definition qs_scf_post_se.F:16
qs_scf_post_se::scf_post_calculation_se
subroutine, public scf_post_calculation_se(qs_env)
collects possible post - scf calculations and prints info / computes properties. specific for Semi-em...
Definition qs_scf_post_se.F:96
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
semi_empirical_types
Definition of the semi empirical parameter types.
Definition semi_empirical_types.F:12
semi_empirical_types::get_se_param
subroutine, public get_se_param(sep, name, typ, defined, z, zeff, natorb, eheat, beta, sto_exponents, uss, upp, udd, uff, alp, eisol, gss, gsp, gpp, gp2, acoul, nr, de, ass, asp, app, hsp, gsd, gpd, gdd, ppddg, dpddg, ngauss)
Get info from the semi-empirical type.
Definition semi_empirical_types.F:364
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
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:622
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
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
cp_result_types::cp_result_type
contains arbitrary information which need to be stored
Definition cp_result_types.F:73
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
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
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
semi_empirical_types::semi_empirical_type
Semi-empirical type.
Definition semi_empirical_types.F:57