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qs_chargemol.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 Write wfx file, works as interface to chargemol and multiwfn
10 !> \note Works only for HF and KS-type wavefunctions, execution is aborted otherwise
11 !> \par History
12 !> 06.2020 created [Hossam Elgabarty]
13 !> 01.2021 modified [Hossam]
14 !> \author Hossam Elgabarty
15 ! **************************************************************************************************
16 MODULE qs_chargemol
17  USE atomic_kind_types, ONLY: atomic_kind_type,&
18  get_atomic_kind,&
19  get_atomic_kind_set
20  USE basis_set_types, ONLY: get_gto_basis_set,&
21  gto_basis_set_type
22  USE cell_types, ONLY: cell_type,&
23  get_cell
24  USE cp_control_types, ONLY: dft_control_type
25  USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
26  USE cp_files, ONLY: open_file
27  USE cp_fm_types, ONLY: cp_fm_get_info,&
28  cp_fm_get_submatrix
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_print_key_generate_filename
33  USE dbcsr_api, ONLY: dbcsr_p_type
34  USE input_section_types, ONLY: section_vals_get_subs_vals,&
35  section_vals_type,&
36  section_vals_val_get
37  USE kinds, ONLY: default_string_length,&
38  dp
39  USE kpoint_types, ONLY: kpoint_type
40  USE machine, ONLY: m_datum
41  USE orbital_pointers, ONLY: nco,&
42  nso
43  USE orbital_symbols, ONLY: cgf_symbol,&
44  sgf_symbol
45  USE orbital_transformation_matrices, ONLY: orbtramat
46  USE particle_types, ONLY: particle_type
47  USE periodic_table, ONLY: get_ptable_info
48  USE qs_energy_types, ONLY: qs_energy_type
49  USE qs_environment_types, ONLY: get_qs_env,&
50  qs_environment_type
51  USE qs_force_types, ONLY: qs_force_type
52  USE qs_kind_types, ONLY: get_qs_kind,&
53  get_qs_kind_set,&
54  qs_kind_type
55  USE qs_mo_types, ONLY: mo_set_type
56  USE qs_scf_types, ONLY: qs_scf_env_type
57  USE qs_subsys_types, ONLY: qs_subsys_type
58  USE scf_control_types, ONLY: scf_control_type
59 #include "./base/base_uses.f90"
60 
61  IMPLICIT NONE
62  PRIVATE
63 
64  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_chargemol'
65  LOGICAL, PARAMETER :: debug_this_module = .false.
66 
67  INTEGER, PARAMETER :: chargemol_lmax = 5
68 
69  PUBLIC :: write_wfx
70 
71 CONTAINS
72 
73 ! **************************************************************************************************
74 !> \brief ...
75 !> \param qs_env ...
76 !> \param dft_section ...
77 ! **************************************************************************************************
78  SUBROUTINE write_wfx(qs_env, dft_section)
79  TYPE(qs_environment_type), POINTER :: qs_env
80  TYPE(section_vals_type), POINTER :: dft_section
81 
82  CHARACTER(LEN=*), PARAMETER :: routinen = 'write_wfx'
83 
84  CHARACTER(LEN=12), DIMENSION(:), POINTER :: bcgf_symbol
85  CHARACTER(len=2) :: asym
86  CHARACTER(len=20), ALLOCATABLE, DIMENSION(:) :: atom_symbols
87  CHARACTER(LEN=256) :: datx
88  CHARACTER(LEN=6), DIMENSION(:), POINTER :: bsgf_symbol
89  CHARACTER(len=default_string_length) :: filename
90  INTEGER :: handle, i, iatom, icgf, ico, ikind, iloop, imo, ipgf, irow, iset, isgf, ishell, &
91  ispin, iwfx, lshell, max_l, ncgf, ncol_global, nelec_alpha, nelec_beta, nkpoint, noccup, &
92  nrow_global, nset, nsgf, nspins, num_atoms, output_unit, roks_high, roks_low, tot_npgf
93  INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, atomic_numbers, kind_of
94  INTEGER, DIMENSION(:), POINTER :: lmax, npgf, nshell
95  INTEGER, DIMENSION(:, :), POINTER :: l
96  LOGICAL :: do_kpoints, newl, periodic, unrestricted
97  REAL(kind=dp) :: zeta
98  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: atoms_cart, cmatrix, smatrix
99  REAL(kind=dp), DIMENSION(:), POINTER :: core_charges
100  REAL(kind=dp), DIMENSION(:, :), POINTER :: zet
101  REAL(kind=dp), DIMENSION(:, :, :), POINTER :: gcc
102  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
103  TYPE(cell_type), POINTER :: cell
104  TYPE(cp_logger_type), POINTER :: logger
105  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
106  TYPE(dft_control_type), POINTER :: dft_control
107  TYPE(gto_basis_set_type), POINTER :: orb_basis_set
108  TYPE(kpoint_type), POINTER :: kpoint_env
109  TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
110  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
111  TYPE(qs_energy_type), POINTER :: energy
112  TYPE(qs_force_type), DIMENSION(:), POINTER :: force
113  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
114  TYPE(qs_scf_env_type), POINTER :: scf_env
115  TYPE(qs_subsys_type), POINTER :: subsys
116  TYPE(scf_control_type), POINTER :: scf_control
117  TYPE(section_vals_type), POINTER :: chargemol_section
118 
119  ! !--------------------------------------------------------------------------------------------!
120 
121  CALL timeset(routinen, handle)
122 
123  logger => cp_get_default_logger()
124  output_unit = cp_logger_get_default_io_unit(logger)
125 
126  IF (output_unit > 0) THEN
127  WRITE (output_unit, '(/,T2,A)') &
128  '!-----------------------------------------------------------------------------!'
129  WRITE (output_unit, '(T32,A)') "Writing Chargemol wfx file..."
130  WRITE (output_unit, '(T2,A)') &
131  '!-----------------------------------------------------------------------------!'
132  END IF
133 
134  ! Collect environment info
135  cpassert(ASSOCIATED(qs_env))
136  CALL get_qs_env(qs_env, cell=cell, mos=mos, particle_set=particle_set, &
137  qs_kind_set=qs_kind_set, scf_env=scf_env, scf_control=scf_control, &
138  dft_control=dft_control, energy=energy, force=force, subsys=subsys, &
139  atomic_kind_set=atomic_kind_set, do_kpoints=do_kpoints, &
140  kpoints=kpoint_env, matrix_s=matrix_s)
141 
142  nkpoint = kpoint_env%nkp
143 
144  IF (scf_control%use_ot) THEN
145  cpabort("OT is incompatible with .wfx output. Switch off OT.")
146  END IF
147 
148  IF (dft_control%do_tddfpt_calculation .OR. dft_control%roks) THEN
149  CALL cp_abort(__location__, "The output of chargemol .wfx files is currently "// &
150  "implemented only for (un)restricted HF and Kohn-Sham-like methods.")
151  END IF
152 
153  IF (dft_control%lsd) THEN
154  unrestricted = .true.
155  ELSE
156  unrestricted = .false.
157  END IF
158 
159  chargemol_section => section_vals_get_subs_vals(dft_section, "PRINT%CHARGEMOL")
160 
161  CALL section_vals_val_get(chargemol_section, "PERIODIC", l_val=periodic)
162 
163  !!---------------------------------------------------------------------------------!
164  ! output unit
165  !!---------------------------------------------------------------------------------!
166 
167  filename = cp_print_key_generate_filename(logger, chargemol_section, &
168  extension=".wfx", my_local=.false.)
169 
170  CALL open_file(filename, file_status="UNKNOWN", &
171  file_action="WRITE", &
172  unit_number=iwfx)
173 
174  !!---------------------------------------------------------------------------------!
175 
176  IF (iwfx > 0) THEN
177 
178  nspins = SIZE(mos)
179  IF (nspins == 1) THEN
180  nelec_alpha = mos(1)%nelectron/2
181  nelec_beta = nelec_alpha
182  ELSE
183  nelec_alpha = mos(1)%nelectron
184  nelec_beta = mos(2)%nelectron
185  END IF
186 
187  IF (dft_control%roks) THEN
188  IF (mos(1)%homo > mos(2)%homo) THEN
189  roks_high = 1
190  roks_low = 2
191  ELSE
192  roks_high = 2
193  roks_low = 1
194  END IF
195  END IF
196 
197  !!---------------------------------------------------------------------------------!
198  ! Initial parsing of topology and basis set, check maximum l .le. chargemol_lmax
199  !!---------------------------------------------------------------------------------!
200  num_atoms = SIZE(particle_set)
201  ALLOCATE (atoms_cart(3, num_atoms))
202  ALLOCATE (atom_symbols(num_atoms))
203  ALLOCATE (atomic_numbers(num_atoms))
204  ALLOCATE (core_charges(num_atoms))
205 
206  max_l = 0
207  DO iatom = 1, num_atoms
208  NULLIFY (orb_basis_set)
209  atoms_cart(1:3, iatom) = particle_set(iatom)%r(1:3)
210  CALL get_atomic_kind(particle_set(iatom)%atomic_kind, &
211  element_symbol=asym, kind_number=ikind)
212  atom_symbols(iatom) = asym
213  CALL get_ptable_info(asym, number=atomic_numbers(iatom))
214  CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, &
215  core_charge=core_charges(iatom))
216  IF (ASSOCIATED(orb_basis_set)) THEN
217  CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
218  nset=nset, lmax=lmax)
219 
220  DO iset = 1, nset
221  max_l = max(max_l, lmax(iset))
222  END DO
223  ELSE
224  cpabort("Unknown basis set type. ")
225  END IF
226  IF (max_l > chargemol_lmax) THEN
227  CALL cp_abort(__location__, "Chargemol supports basis sets with l"// &
228  " up to 5 only (h angular functions).")
229  END IF
230  END DO
231 
232  ! !===========================================================================!
233  ! Header comment and Title
234  ! !===========================================================================!
235  WRITE (iwfx, "(A)") "# Chargemol input file generated by CP2K "
236  CALL m_datum(datx)
237  WRITE (iwfx, "(A,/)") "# Creation date "//trim(datx)
238 
239  WRITE (iwfx, "(A)") "<Title>"
240  WRITE (iwfx, *) trim(logger%iter_info%project_name)
241  WRITE (iwfx, "(A,/)") "</Title>"
242 
243  ! !===========================================================================!
244  ! Keywords
245  ! TODO: check: always GTO??
246  ! !===========================================================================!
247  WRITE (iwfx, "(A)") "<Keywords>"
248  WRITE (iwfx, "(A)") "GTO"
249  WRITE (iwfx, "(A,/)") "</Keywords>"
250 
251  ! !===========================================================================!
252  ! Model
253  ! !===========================================================================!
254  WRITE (iwfx, "(A)") "#<Model>"
255  IF (unrestricted) THEN
256  WRITE (iwfx, "(A)") "#Unrestricted Kohn-Sham"
257  ELSE
258  WRITE (iwfx, "(A)") "#Restricted Kohn-Sham"
259  END IF
260  WRITE (iwfx, "(A,/)") "#</Model>"
261 
262  ! !===========================================================================!
263  ! Number of nuclei
264  ! !===========================================================================!
265  WRITE (iwfx, "(A)") "<Number of Nuclei>"
266  WRITE (iwfx, "(I6)") num_atoms
267  WRITE (iwfx, "(A,/)") "</Number of Nuclei>"
268 
269  ! !===========================================================================!
270  ! Number of Occupied MOs
271  ! !===========================================================================!
272  WRITE (iwfx, "(A)") "<Number of Occupied Molecular Orbitals>"
273  noccup = 0
274  IF (dft_control%roks .AND. nspins == 2) THEN
275  noccup = max(mos(1)%homo, mos(2)%homo)
276  ELSE
277  DO ispin = 1, dft_control%nspins
278  noccup = noccup + mos(ispin)%homo
279  END DO
280  END IF
281  WRITE (iwfx, "(2I6)") noccup
282  WRITE (iwfx, "(A,/)") "</Number of Occupied Molecular Orbitals>"
283 
284  ! !===========================================================================!
285  ! Number of Perturbations
286  ! !===========================================================================!
287  WRITE (iwfx, "(A)") "<Number of Perturbations>"
288  WRITE (iwfx, "(I6)") 0
289  WRITE (iwfx, "(A,/)") "</Number of Perturbations>"
290 
291  ! !===========================================================================!
292  ! Total charge
293  ! !===========================================================================!
294  WRITE (iwfx, "(A)") "<Net Charge>"
295  WRITE (iwfx, "(F8.4)") real(dft_control%charge, kind=dp)
296  WRITE (iwfx, "(A,/)") "</Net Charge>"
297 
298  ! !===========================================================================!
299  ! Number of electrons
300  ! !===========================================================================!
301  WRITE (iwfx, "(A)") "<Number of Electrons>"
302  WRITE (iwfx, "(I6)") scf_env%nelectron
303  WRITE (iwfx, "(A,/)") "</Number of Electrons>"
304 
305  !===========================================================================!
306  ! Number of Alpha electrons
307  !===========================================================================!
308  WRITE (iwfx, "(A)") "<Number of Alpha Electrons>"
309  WRITE (iwfx, "(I6)") nelec_alpha
310  WRITE (iwfx, "(A,/)") "</Number of Alpha Electrons>"
311 
312  !===========================================================================!
313  ! Number of Beta electrons
314  !===========================================================================!
315  WRITE (iwfx, "(A)") "<Number of Beta Electrons>"
316  WRITE (iwfx, "(I6)") nelec_beta
317  WRITE (iwfx, "(A,/)") "</Number of Beta Electrons>"
318 
319  !===========================================================================!
320  ! Spin multiplicity
321  !===========================================================================!
322  WRITE (iwfx, "(A)") "<Electron Spin Multiplicity>"
323  WRITE (iwfx, "(I4)") dft_control%multiplicity
324  WRITE (iwfx, "(A,/)") "</Electron Spin Multiplicity>"
325 
326  ! !===========================================================================!
327  ! Number of Core Electrons
328  ! !===========================================================================!
329  WRITE (iwfx, "(A)") "<Number of Core Electrons>"
330  WRITE (iwfx, "(F16.10)") sum(atomic_numbers) - sum(core_charges)
331  WRITE (iwfx, "(A,/)") "</Number of Core Electrons>"
332 
333  ! !===========================================================================!
334  ! Nuclear Names
335  ! !===========================================================================!
336  WRITE (iwfx, "(A)") "<Nuclear Names>"
337  DO iatom = 1, num_atoms
338  WRITE (iwfx, "(A4)") atom_symbols(iatom)
339  END DO
340  WRITE (iwfx, "(A,/)") "</Nuclear Names>"
341 
342  ! !===========================================================================!
343  ! Atomic Numbers
344  ! !===========================================================================!
345  WRITE (iwfx, "(A)") "<Atomic Numbers>"
346  DO iatom = 1, num_atoms
347  WRITE (iwfx, "(I4)") atomic_numbers(iatom)
348  END DO
349  WRITE (iwfx, "(A,/)") "</Atomic Numbers>"
350 
351  ! !===========================================================================!
352  ! Nuclear charges
353  ! !===========================================================================!
354  WRITE (iwfx, "(A)") "<Nuclear Charges>"
355  DO iatom = 1, num_atoms
356  WRITE (iwfx, "(F12.8)") core_charges(iatom)
357  END DO
358  WRITE (iwfx, "(A,/)") "</Nuclear Charges>"
359 
360  ! !===========================================================================!
361  ! Nuclear coordinates
362  ! !===========================================================================!
363  WRITE (iwfx, "(A)") "<Nuclear Cartesian Coordinates>"
364  DO iatom = 1, num_atoms
365  WRITE (iwfx, "(3ES26.16E3)") atoms_cart(1:3, iatom)
366  END DO
367  WRITE (iwfx, "(A,/)") "</Nuclear Cartesian Coordinates>"
368 
369  ! !===========================================================================!
370  ! Periodic boundary conditions
371  ! !===========================================================================!
372  IF (periodic) THEN
373  CALL get_cell(cell)
374  IF (sum(cell%perd) == 0) THEN
375  CALL cp_warn(__location__, "Writing of periodic cell information"// &
376  " requested in input, but system is not periodic, ignoring request.")
377  ELSE
378  WRITE (iwfx, "(A)") "<Number of Translation Vectors>"
379  WRITE (iwfx, "(I3)") sum(cell%perd)
380  WRITE (iwfx, "(A,/)") "</Number of Translation Vectors>"
381 
382  WRITE (iwfx, "(A)") "<Translation Vectors>"
383  DO iatom = 1, 3
384  IF (cell%perd(iatom) == 1) THEN
385  WRITE (iwfx, "(3F12.6)") cell%hmat(1:3, iatom)
386  END IF
387  END DO
388  WRITE (iwfx, "(A,/)") "</Translation Vectors>"
389  END IF
390  WRITE (iwfx, "(A)") "<Number of Kpoints>"
391  WRITE (iwfx, "(I3)") 1
392  WRITE (iwfx, "(A,/)") "</Number of Kpoints>"
393  WRITE (iwfx, "(A)") "<Kpoint Weights>"
394  WRITE (iwfx, "(I3)") 1
395  WRITE (iwfx, "(A,/)") "</Kpoint Weights>"
396  WRITE (iwfx, "(A)") "<Kpoint Fractional Coordinates>"
397  WRITE (iwfx, "(F8.6)") 0.0
398  WRITE (iwfx, "(A,/)") "</Kpoint Fractional Coordinates>"
399  END IF
400 
401  ! !===========================================================================!
402  ! Primitive centers
403  ! !===========================================================================!
404  WRITE (iwfx, "(A)") "<Primitive Centers>"
405  tot_npgf = 0
406  DO iatom = 1, num_atoms
407  iloop = 1
408  NULLIFY (orb_basis_set)
409  CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
410  CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
411  IF (ASSOCIATED(orb_basis_set)) THEN
412  CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
413  nset=nset, &
414  npgf=npgf, &
415  nshell=nshell, &
416  l=l, &
417  gcc=gcc)
418 
419  DO iset = 1, nset
420  DO ishell = 1, nshell(iset)
421  lshell = l(ishell, iset)
422  DO ico = 1, nco(lshell)
423  DO ipgf = 1, npgf(iset)
424  tot_npgf = tot_npgf + 1
425  IF (mod(iloop + 10, 10) /= 0) THEN
426  WRITE (iwfx, "(I4)", advance="no") iatom
427  newl = .true.
428  ELSE
429  WRITE (iwfx, "(I4)") iatom
430  newl = .false.
431  END IF
432  iloop = iloop + 1
433  !END IF
434  END DO
435  END DO
436  END DO
437  END DO
438  IF (newl) THEN
439  WRITE (iwfx, *)
440  END IF
441  ELSE
442  cpabort("Unknown basis set type. ")
443  END IF
444  END DO
445  WRITE (iwfx, "(A,/)") "</Primitive Centers>"
446 
447  ! !===========================================================================!
448  ! Number of primitives
449  ! !===========================================================================!
450  WRITE (iwfx, "(A)") "<Number of Primitives>"
451  WRITE (iwfx, "(I8)") tot_npgf
452  WRITE (iwfx, "(A,/)") "</Number of Primitives>"
453 
454  ! !===========================================================================!
455  ! Primitive Types
456  ! !===========================================================================!
457  WRITE (iwfx, "(A)") "<Primitive Types>"
458  DO iatom = 1, num_atoms
459  iloop = 1
460  NULLIFY (orb_basis_set)
461  NULLIFY (bcgf_symbol)
462  NULLIFY (gcc)
463  NULLIFY (zet)
464  CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
465  CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
466  IF (ASSOCIATED(orb_basis_set)) THEN
467  CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
468  nset=nset, &
469  nshell=nshell, &
470  l=l, &
471  npgf=npgf, &
472  ncgf=ncgf, &
473  zet=zet, &
474  cgf_symbol=bcgf_symbol, &
475  sgf_symbol=bsgf_symbol, &
476  gcc=gcc)
477 
478  icgf = 1
479  DO iset = 1, nset
480  DO ishell = 1, nshell(iset)
481  lshell = l(ishell, iset)
482  DO ico = 1, nco(lshell)
483  DO ipgf = 1, orb_basis_set%npgf(iset)
484  IF (mod(iloop + 10, 10) /= 0) THEN
485  WRITE (iwfx, '(I6)', advance="no") &
486  pgf_type_chargemol(bcgf_symbol(icgf) (3:))
487  newl = .true.
488  ELSE
489  WRITE (iwfx, '(I6)') &
490  pgf_type_chargemol(bcgf_symbol(icgf) (3:))
491  newl = .false.
492  END IF
493  iloop = iloop + 1
494  !END IF
495  END DO
496  icgf = icgf + 1
497  END DO !ico
498  END DO ! ishell
499  END DO ! iset
500 
501  ELSE
502  cpabort("Unknown basis set type.")
503  END IF
504  IF (newl) THEN
505  WRITE (iwfx, *)
506  END IF
507  END DO ! iatom
508  WRITE (iwfx, "(A,/)") "</Primitive Types>"
509 
510  ! !===========================================================================!
511  ! Primitive Exponents
512  ! !===========================================================================!
513  !! NOTE: CP2K orders the atomic orbitals as follows:
514  !! Cartesian orbitals: x (slowest loop), y, z (fastest loop)
515  !! Spherical orbitals: m = -l, ..., 0, ..., +l
516 
517  WRITE (iwfx, "(A)") "<Primitive Exponents>"
518  DO iatom = 1, num_atoms
519  NULLIFY (orb_basis_set)
520  NULLIFY (gcc)
521  NULLIFY (zet)
522  iloop = 1
523 
524  CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
525  CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
526  IF (ASSOCIATED(orb_basis_set)) THEN
527  CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
528  nset=nset, &
529  npgf=npgf, &
530  nshell=nshell, &
531  l=l, &
532  zet=zet, &
533  gcc=gcc)
534 
535  DO iset = 1, nset
536  DO ishell = 1, nshell(iset)
537  lshell = l(ishell, iset)
538  DO ico = 1, nco(lshell)
539  DO ipgf = 1, npgf(iset)
540  IF (mod(iloop + 5, 5) /= 0) THEN
541  WRITE (iwfx, "(ES20.10)", advance="no") zet(ipgf, iset)
542  newl = .true.
543  ELSE
544  WRITE (iwfx, "(ES20.10)") zet(ipgf, iset)
545  newl = .false.
546  END IF
547  iloop = iloop + 1
548  !END IF
549  END DO
550  END DO
551  END DO
552  END DO
553  IF (newl) THEN
554  WRITE (iwfx, *)
555  END IF
556  ELSE
557  cpabort("Unknown basis set type. ")
558  END IF
559  END DO
560  WRITE (iwfx, "(A,/)") "</Primitive Exponents>"
561 
562  ! !===========================================================================!
563  ! MO occupation numbers
564  ! nonesense for roks at the moment
565  ! !===========================================================================!
566  WRITE (iwfx, "(A)") "<Molecular Orbital Occupation Numbers>"
567  IF (.NOT. dft_control%roks) THEN
568  DO ispin = 1, nspins
569  DO imo = 1, mos(ispin)%homo
570  WRITE (iwfx, "(f8.6)") &
571  mos(ispin)%occupation_numbers(imo)
572  END DO
573  END DO
574  ELSE
575  DO imo = 1, mos(roks_low)%homo
576  WRITE (iwfx, "(*(f8.6,1x))") &
577  mos(roks_low)%occupation_numbers(imo) &
578  + mos(roks_low)%occupation_numbers(imo)
579  END DO
580  DO imo = mos(roks_low)%homo + 1, mos(roks_high)%homo
581  WRITE (iwfx, "(f8.6)") &
582  mos(roks_high)%occupation_numbers(imo)
583  END DO
584  END IF
585  WRITE (iwfx, "(A,/)") "</Molecular Orbital Occupation Numbers>"
586 
587  ! !===========================================================================!
588  ! MO energies
589  ! !===========================================================================!
590  WRITE (iwfx, "(A)") "<Molecular Orbital Energies>"
591  DO ispin = 1, nspins
592  DO imo = 1, mos(ispin)%homo
593  WRITE (iwfx, "(ES20.10)") mos(ispin)%eigenvalues(imo)
594  END DO
595  END DO
596  WRITE (iwfx, "(A,/)") "</Molecular Orbital Energies>"
597 
598  ! !===========================================================================!
599  ! MO Spin types
600  ! nonesense for ROKS
601  ! !===========================================================================!
602  WRITE (iwfx, "(A)") "<Molecular Orbital Spin Types>"
603  DO imo = 1, mos(1)%homo
604  IF (nspins == 1) THEN
605  WRITE (iwfx, '(A15)') "Alpha and Beta"
606  ELSEIF (dft_control%uks) THEN
607  WRITE (iwfx, '(A6)') "Alpha"
608  ELSE
609  CALL cp_abort(__location__, "This wavefunction type is currently"// &
610  " not supported by the chargemol interface.")
611  END IF
612  END DO
613  IF (nspins == 2) THEN
614  DO imo = 1, mos(2)%homo
615  WRITE (iwfx, '(A5)') "Beta"
616  END DO
617  END IF
618  WRITE (iwfx, "(A,/)") "</Molecular Orbital Spin Types>"
619 
620  ! !===========================================================================!
621  ! Kpoint index of orbitals
622  ! !===========================================================================!
623  IF (periodic) THEN
624  WRITE (iwfx, "(A)") "<Kpoint Index for Orbitals>"
625  DO ispin = 1, nspins
626  DO imo = 1, mos(ispin)%homo
627  WRITE (iwfx, "(I6)") 1
628  END DO
629  END DO
630  WRITE (iwfx, "(A,/)") "</Kpoint Index for Orbitals>"
631  END IF
632 
633  ! !===========================================================================!
634  ! MO Primitive Coefficients
635  ! !===========================================================================!
636  WRITE (iwfx, "(A)") "<Molecular Orbital Primitive Coefficients>"
637  NULLIFY (orb_basis_set)
638  NULLIFY (gcc)
639 
640  IF (mos(1)%use_mo_coeff_b) THEN
641  DO ispin = 1, SIZE(mos)
642  IF (.NOT. ASSOCIATED(mos(ispin)%mo_coeff_b)) THEN
643  cpassert(.false.)
644  END IF
645  CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, &
646  mos(ispin)%mo_coeff)
647  END DO
648  END IF
649 
650  DO ispin = 1, nspins
651  CALL cp_fm_get_info(mos(ispin)%mo_coeff, &
652  nrow_global=nrow_global, &
653  ncol_global=ncol_global)
654 
655  ALLOCATE (smatrix(nrow_global, ncol_global))
656  smatrix = 0.0_dp
657 
658  CALL cp_fm_get_submatrix(mos(ispin)%mo_coeff, smatrix)
659 
660  CALL get_qs_kind_set(qs_kind_set, ncgf=ncgf, nsgf=nsgf)
661 
662  ALLOCATE (cmatrix(ncgf, ncol_global))
663 
664  cmatrix = 0.0_dp
665 
666  ! get MO coefficients in terms of contracted cartesian functions
667  icgf = 1
668  isgf = 1
669  DO iatom = 1, num_atoms
670  NULLIFY (orb_basis_set)
671  CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
672  CALL get_qs_kind(qs_kind_set(ikind), &
673  basis_set=orb_basis_set)
674  IF (ASSOCIATED(orb_basis_set)) THEN
675  CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
676  nset=nset, &
677  nshell=nshell, &
678  l=l)
679  DO iset = 1, nset
680  DO ishell = 1, nshell(iset)
681  lshell = l(ishell, iset)
682  CALL dgemm("T", "N", nco(lshell), mos(ispin)%nmo, &
683  nso(lshell), 1.0_dp, &
684  orbtramat(lshell)%c2s, nso(lshell), &
685  smatrix(isgf, 1), nsgf, 0.0_dp, &
686  cmatrix(icgf, 1), ncgf)
687  !IF (iatom==1 .and. debug_this_module) THEN
688  ! print *, lshell
689  ! print *, "size ", size(orbtramat(lshell)%s2c,1),",",size(orbtramat(lshell)%s2c,2)
690  ! DO itest = 1, size(orbtramat(lshell)%s2c,1)
691  ! print *, orbtramat(lshell)%s2c(itest,:)
692  ! END DO
693  ! print *, " "
694  ! DO itest = 1, 5
695  ! print *, my_d_orbtramat(itest,:)
696  ! END DO
697  !END IF
698  icgf = icgf + nco(lshell)
699  isgf = isgf + nso(lshell)
700  END DO
701  END DO
702  ELSE
703  cpabort("Unknown basis set type. ")
704  END IF
705  END DO ! iatom
706 
707  ! Now write MO coefficients in terms of cartesian primitives
708  DO imo = 1, mos(ispin)%homo
709 
710  WRITE (iwfx, "(A)") "<MO Number>"
711  IF (nspins == 1 .OR. ispin == 1) THEN
712  WRITE (iwfx, "(I6)") imo
713  ELSE
714  WRITE (iwfx, "(I6)") imo + mos(1)%homo
715  END IF
716  WRITE (iwfx, "(A)") "</MO Number>"
717 
718  irow = 1 ! row of cmatrix, each row corresponds to
719  ! a contracted Cartesian function
720  DO iatom = 1, num_atoms
721  iloop = 1
722  NULLIFY (orb_basis_set)
723  CALL get_atomic_kind(particle_set(iatom)%atomic_kind, &
724  kind_number=ikind)
725  CALL get_qs_kind(qs_kind_set(ikind), &
726  basis_set=orb_basis_set)
727  IF (ASSOCIATED(orb_basis_set)) THEN
728  CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
729  nset=nset, &
730  nshell=nshell, &
731  gcc=gcc, &
732  l=l)
733 
734  icgf = 1
735  DO iset = 1, nset
736  DO ishell = 1, nshell(iset)
737  lshell = orb_basis_set%l(ishell, iset)
738 
739  DO ico = orb_basis_set%first_cgf(ishell, iset), &
740  orb_basis_set%last_cgf(ishell, iset)
741 
742  !loop over primitives
743  DO ipgf = 1, orb_basis_set%npgf(iset)
744 
745  zeta = orb_basis_set%zet(ipgf, iset)
746 
747  IF (mod(iloop + 5, 5) /= 0) THEN
748  WRITE (iwfx, '(ES20.10)', advance="no") &
749  cmatrix(irow, imo)* &
750  orb_basis_set%norm_cgf(ico)* &
751  orb_basis_set%gcc(ipgf, ishell, iset)
752  newl = .true.
753  ELSE
754  WRITE (iwfx, '(ES20.10)') &
755  cmatrix(irow, imo)* &
756  orb_basis_set%norm_cgf(ico)* &
757  orb_basis_set%gcc(ipgf, ishell, iset)
758  newl = .false.
759  END IF
760  iloop = iloop + 1
761  END DO ! end loop over primitives
762  irow = irow + 1
763  END DO !ico
764  END DO ! ishell
765  END DO ! iset
766 
767  ELSE
768  cpabort("Unknown basis set type.")
769  END IF
770  IF (newl) THEN
771  WRITE (iwfx, *)
772  END IF
773  END DO ! iatom
774  !Write (iwfx,*)
775  END DO ! imo
776 
777  IF (ALLOCATED(cmatrix)) DEALLOCATE (cmatrix)
778  IF (ALLOCATED(smatrix)) DEALLOCATE (smatrix)
779 
780  END DO ! ispin
781  WRITE (iwfx, "(A,/)") "</Molecular Orbital Primitive Coefficients>"
782 
783  ! !===========================================================================!
784  ! Energy
785  ! !===========================================================================!
786  WRITE (iwfx, "(A)") "<Energy>"
787  WRITE (iwfx, "(ES26.16E3)") energy%total
788  WRITE (iwfx, "(A,/)") "</Energy>"
789 
790  ! !===========================================================================!
791  ! Virial ratio
792  ! !===========================================================================!
793  WRITE (iwfx, "(A)") "<Virial Ratio (-V/T)>"
794  WRITE (iwfx, "(ES20.12)") - 1*(energy%total - energy%kinetic)/energy%kinetic
795  WRITE (iwfx, "(A,/)") "</Virial Ratio (-V/T)>"
796 
797  ! !===========================================================================!
798  ! Force-related quantities
799  ! inactivated for now
800  ! !===========================================================================!
801  IF (ASSOCIATED(force) .AND. debug_this_module) THEN
802  WRITE (iwfx, "(A)") "<Nuclear Cartesian Energy Gradients>"
803 
804  CALL get_qs_env(qs_env, force=force, atomic_kind_set=atomic_kind_set)
805  ALLOCATE (atom_of_kind(num_atoms))
806  ALLOCATE (kind_of(num_atoms))
807  CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, &
808  atom_of_kind=atom_of_kind, &
809  kind_of=kind_of)
810 
811  DO iatom = 1, num_atoms
812  ikind = kind_of(iatom)
813  i = atom_of_kind(iatom)
814  WRITE (iwfx, "(3ES20.12E3)") force(ikind)%total(1:3, i)
815  END DO
816 
817  WRITE (iwfx, "(A,/)") "<Nuclear Cartesian Energy Gradients>"
818 
819  ! W
820  WRITE (iwfx, "(A)") "<Nuclear Virial of Energy-Gradient-Based Forces on Nuclei, W>"
821  WRITE (iwfx, "(A)") ""
822  WRITE (iwfx, "(A,/)") "<Nuclear Virial of Energy-Gradient-Based Forces on Nuclei, W>"
823 
824  ! Full Virial ratio
825  WRITE (iwfx, "(A)") "<Full Virial Ratio, -(V - W)/T)>"
826  WRITE (iwfx, "(A)") ""
827  WRITE (iwfx, "(A,/)") "</Full Virial Ratio, -(V - W)/T)>"
828 
829  DEALLOCATE (atom_of_kind)
830  DEALLOCATE (kind_of)
831 
832  END IF
833 
834  ! !===========================================================================!
835  ! Core-density
836  ! !===========================================================================!
837  ! Additional Electron Density Function (EDF)
838  ! WRITE (iwfx, "(A)") "#<Additional Electron Density Function (EDF)>"
839  ! WRITE (iwfx, "(A,/)") "#</Additional Electron Density Function (EDF)>"
840 
841  ! !-----------------------------------!
842  ! Done
843  ! !-----------------------------------!
844  DEALLOCATE (atoms_cart)
845  DEALLOCATE (atom_symbols)
846  DEALLOCATE (atomic_numbers)
847  DEALLOCATE (core_charges)
848 
849  ELSE ! no output unit
850  iwfx = -1
851  END IF
852 
853  IF (output_unit > 0) THEN
854  WRITE (output_unit, '(/,T2,A)') &
855  '!--------------------------- Chargemol wfx written ---------------------------!'
856  END IF
857 
858  CALL timestop(handle)
859 
860  END SUBROUTINE write_wfx
861 
862 ! **************************************************************************************************
863 !> \brief ...
864 !> \param l_symb ...
865 !> \return ...
866 ! **************************************************************************************************
867  INTEGER FUNCTION pgf_type_chargemol(l_symb) RESULT(label)
868  !INTEGER, INTENT(OUT) :: label
869  CHARACTER(len=*), INTENT(IN) :: l_symb
870 
871  SELECT CASE (l_symb)
872  CASE ("s")
873  label = 1
874  CASE ("px")
875  label = 2
876  CASE ("py")
877  label = 3
878  CASE ("pz")
879  label = 4
880  CASE ("dx2")
881  label = 5
882  CASE ("dy2")
883  label = 6
884  CASE ("dz2")
885  label = 7
886  CASE ("dxy")
887  label = 8
888  CASE ("dxz")
889  label = 9
890  CASE ("dyz")
891  label = 10
892  CASE ("fx3")
893  label = 11
894  CASE ("fy3")
895  label = 12
896  CASE ("fz3")
897  label = 13
898  CASE ("fx2y")
899  label = 14
900  CASE ("fx2z")
901  label = 15
902  CASE ("fy2z")
903  label = 16
904  CASE ("fxy2")
905  label = 17
906  CASE ("fxz2")
907  label = 18
908  CASE ("fyz2")
909  label = 19
910  CASE ("fxyz")
911  label = 20
912  CASE ("gx4")
913  label = 21
914  CASE ("gy4")
915  label = 22
916  CASE ("gz4")
917  label = 23
918  CASE ("gx3y")
919  label = 24
920  CASE ("gx3z")
921  label = 25
922  CASE ("gxy3")
923  label = 26
924  CASE ("gy3z")
925  label = 27
926  CASE ("gxz3")
927  label = 28
928  CASE ("gyz3")
929  label = 29
930  CASE ("gx2y2")
931  label = 30
932  CASE ("gx2z2")
933  label = 31
934  CASE ("gy2z2")
935  label = 32
936  CASE ("gx2yz")
937  label = 33
938  CASE ("gxy2z")
939  label = 34
940  CASE ("gxyz2")
941  label = 35
942  CASE ("hz5")
943  label = 36
944  CASE ("hyz4")
945  label = 37
946  CASE ("hy2z3")
947  label = 38
948  CASE ("hy3z2")
949  label = 39
950  CASE ("hy4z")
951  label = 40
952  CASE ("hy5")
953  label = 41
954  CASE ("hxz4")
955  label = 42
956  CASE ("hxyz3")
957  label = 43
958  CASE ("hxy2z2")
959  label = 44
960  CASE ("hxy3z")
961  label = 45
962  CASE ("hxy4")
963  label = 46
964  CASE ("hx2z3")
965  label = 47
966  CASE ("hx2yz2")
967  label = 48
968  CASE ("hx2y2z")
969  label = 49
970  CASE ("hx2y3")
971  label = 50
972  CASE ("hx3z2")
973  label = 51
974  CASE ("hx3yz")
975  label = 52
976  CASE ("hx3y2")
977  label = 53
978  CASE ("hx4z")
979  label = 54
980  CASE ("hx4y")
981  label = 55
982  CASE ("hx5")
983  label = 56
984  CASE default
985  cpabort("The chargemol interface supports basis functions up to l=5 only")
986  !label = 99
987  END SELECT
988 
989  END FUNCTION pgf_type_chargemol
990 
991 END MODULE qs_chargemol
992 
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:195
atomic_kind_types
Define the atomic kind types and their sub types.
Definition: atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition: atomic_kind_types.F:223
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
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius)
...
Definition: basis_set_types.F:615
cell_types
Handles all functions related to the CELL.
Definition: cell_types.F:15
cell_types::get_cell
subroutine, public get_cell(cell, alpha, beta, gamma, deth, orthorhombic, abc, periodic, h, h_inv, symmetry_id, tag)
Get informations about a simulation cell.
Definition: cell_types.F:195
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_files
Utility routines to open and close files. Tracking of preconnections.
Definition: cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition: cp_files.F:308
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_submatrix
subroutine, public cp_fm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
gets a submatrix of a full matrix op(target_m)(1:n_rows,1:n_cols) =fm(start_row:start_row+n_rows,...
Definition: cp_fm_types.F:901
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_generate_filename
character(len=default_path_length) function, public cp_print_key_generate_filename(logger, print_key, middle_name, extension, my_local)
Utility function that returns a unit number to write the print key. Might open a file with a unique f...
Definition: cp_output_handling.F:704
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition: input_section_types.F:724
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
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition: kpoint_types.F:15
machine
Machine interface based on Fortran 2003 and POSIX.
Definition: machine.F:17
machine::m_datum
subroutine, public m_datum(cal_date)
returns a datum in human readable format using a standard Fortran routine
Definition: machine.F:270
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition: orbital_pointers.F:15
orbital_pointers::nco
integer, dimension(:), allocatable, public nco
Definition: orbital_pointers.F:42
orbital_pointers::nso
integer, dimension(:), allocatable, public nso
Definition: orbital_pointers.F:42
orbital_symbols
orbital_symbols
Definition: orbital_symbols.F:14
orbital_symbols::cgf_symbol
character(len=12) function, public cgf_symbol(n, lxyz)
Build a Cartesian orbital symbol (orbital labels for printing).
Definition: orbital_symbols.F:44
orbital_symbols::sgf_symbol
character(len=6) function, public sgf_symbol(n, l, m)
Build a spherical orbital symbol (orbital labels for printing).
Definition: orbital_symbols.F:107
orbital_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
Definition: orbital_transformation_matrices.F:17
orbital_transformation_matrices::orbtramat
type(orbtramat_type), dimension(:), pointer, public orbtramat
Definition: orbital_transformation_matrices.F:47
particle_types
Define the data structure for the particle information.
Definition: particle_types.F:19
periodic_table
Periodic Table related data definitions.
Definition: periodic_table.F:28
periodic_table::get_ptable_info
subroutine, public get_ptable_info(symbol, number, amass, ielement, covalent_radius, metallic_radius, vdw_radius, found)
Pass information about the kind given the element symbol.
Definition: periodic_table.F:85
qs_chargemol
Write wfx file, works as interface to chargemol and multiwfn.
Definition: qs_chargemol.F:16
qs_chargemol::write_wfx
subroutine, public write_wfx(qs_env, dft_section)
...
Definition: qs_chargemol.F:79
qs_energy_types
Definition: qs_energy_types.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_force_types
Definition: qs_force_types.F:13
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, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, 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_r3d_rs_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_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition: qs_kind_types.F:451
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr)
Get attributes of an atomic kind set.
Definition: qs_kind_types.F:864
qs_mo_types
Definition and initialisation of the mo data type.
Definition: qs_mo_types.F:22
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
scf_control_types
parameters that control an scf iteration
Definition: scf_control_types.F:17