(git:b279b6b)
qs_efield_local.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 Calculates the energy contribution and the mo_derivative of
10 !> a static electric field (nonperiodic)
11 !> \par History
12 !> none
13 !> \author JGH (05.2015)
14 ! **************************************************************************************************
15 MODULE qs_efield_local
16  USE ai_moments, ONLY: dipole_force
17  USE atomic_kind_types, ONLY: atomic_kind_type,&
18  get_atomic_kind,&
19  get_atomic_kind_set
20  USE basis_set_types, ONLY: gto_basis_set_p_type,&
21  gto_basis_set_type
22  USE cell_types, ONLY: cell_type,&
23  pbc
24  USE cp_control_types, ONLY: dft_control_type
25  USE dbcsr_api, ONLY: dbcsr_add,&
26  dbcsr_copy,&
27  dbcsr_dot,&
28  dbcsr_get_block_p,&
29  dbcsr_p_type,&
30  dbcsr_set
31  USE kinds, ONLY: dp
32  USE message_passing, ONLY: mp_para_env_type
33  USE orbital_pointers, ONLY: ncoset
34  USE particle_types, ONLY: particle_type
35  USE qs_energy_types, ONLY: qs_energy_type
36  USE qs_environment_types, ONLY: get_qs_env,&
37  qs_environment_type,&
38  set_qs_env
39  USE qs_force_types, ONLY: qs_force_type
40  USE qs_kind_types, ONLY: get_qs_kind,&
41  qs_kind_type
42  USE qs_moments, ONLY: build_local_moment_matrix
43  USE qs_neighbor_list_types, ONLY: get_iterator_info,&
44  neighbor_list_iterate,&
45  neighbor_list_iterator_create,&
46  neighbor_list_iterator_p_type,&
47  neighbor_list_iterator_release,&
48  neighbor_list_set_p_type
49  USE qs_period_efield_types, ONLY: efield_berry_type,&
50  init_efield_matrices,&
51  set_efield_matrices
52  USE qs_rho_types, ONLY: qs_rho_get,&
53  qs_rho_type
54 #include "./base/base_uses.f90"
55 
56  IMPLICIT NONE
57 
58  PRIVATE
59 
60  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_efield_local'
61 
62  ! *** Public subroutines ***
63 
64  PUBLIC :: qs_efield_local_operator
65 
66 ! **************************************************************************************************
67 
68 CONTAINS
69 
70 ! **************************************************************************************************
71 
72 ! **************************************************************************************************
73 !> \brief ...
74 !> \param qs_env ...
75 !> \param just_energy ...
76 !> \param calculate_forces ...
77 ! **************************************************************************************************
78  SUBROUTINE qs_efield_local_operator(qs_env, just_energy, calculate_forces)
79 
80  TYPE(qs_environment_type), POINTER :: qs_env
81  LOGICAL, INTENT(IN) :: just_energy, calculate_forces
82 
83  CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_efield_local_operator'
84 
85  INTEGER :: handle
86  LOGICAL :: s_mstruct_changed
87  REAL(dp), DIMENSION(3) :: rpoint
88  TYPE(dft_control_type), POINTER :: dft_control
89 
90  CALL timeset(routinen, handle)
91 
92  NULLIFY (dft_control)
93  CALL get_qs_env(qs_env, s_mstruct_changed=s_mstruct_changed, &
94  dft_control=dft_control)
95 
96  IF (dft_control%apply_efield) THEN
97  rpoint = 0.0_dp
98  IF (s_mstruct_changed) CALL qs_efield_integrals(qs_env, rpoint)
99  CALL qs_efield_mo_derivatives(qs_env, rpoint, just_energy, calculate_forces)
100  END IF
101 
102  CALL timestop(handle)
103 
104  END SUBROUTINE qs_efield_local_operator
105 
106 ! **************************************************************************************************
107 !> \brief ...
108 !> \param qs_env ...
109 !> \param rpoint ...
110 ! **************************************************************************************************
111  SUBROUTINE qs_efield_integrals(qs_env, rpoint)
112 
113  TYPE(qs_environment_type), POINTER :: qs_env
114  REAL(dp), DIMENSION(3), INTENT(IN) :: rpoint
115 
116  CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_efield_integrals'
117 
118  INTEGER :: handle, i
119  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_s
120  TYPE(dft_control_type), POINTER :: dft_control
121  TYPE(efield_berry_type), POINTER :: efield
122 
123  CALL timeset(routinen, handle)
124  cpassert(ASSOCIATED(qs_env))
125 
126  CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
127  NULLIFY (matrix_s)
128  CALL get_qs_env(qs_env=qs_env, efield=efield, matrix_s=matrix_s)
129  CALL init_efield_matrices(efield)
130  ALLOCATE (dipmat(3))
131  DO i = 1, 3
132  ALLOCATE (dipmat(i)%matrix)
133  CALL dbcsr_copy(dipmat(i)%matrix, matrix_s(1)%matrix, 'DIP MAT')
134  CALL dbcsr_set(dipmat(i)%matrix, 0.0_dp)
135  END DO
136  CALL build_local_moment_matrix(qs_env, dipmat, 1, rpoint)
137  CALL set_efield_matrices(efield=efield, dipmat=dipmat)
138  CALL set_qs_env(qs_env=qs_env, efield=efield)
139  CALL timestop(handle)
140 
141  END SUBROUTINE qs_efield_integrals
142 
143 ! **************************************************************************************************
144 !> \brief ...
145 !> \param qs_env ...
146 !> \param rpoint ...
147 !> \param just_energy ...
148 !> \param calculate_forces ...
149 ! **************************************************************************************************
150  SUBROUTINE qs_efield_mo_derivatives(qs_env, rpoint, just_energy, calculate_forces)
151  TYPE(qs_environment_type), POINTER :: qs_env
152  REAL(kind=dp), DIMENSION(3), INTENT(IN) :: rpoint
153  LOGICAL :: just_energy, calculate_forces
154 
155  CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_efield_mo_derivatives'
156 
157  INTEGER :: atom_a, atom_b, handle, i, ia, iatom, icol, idir, ikind, irow, iset, ispin, &
158  jatom, jkind, jset, ldab, natom, ncoa, ncob, nkind, nseta, nsetb, sgfa, sgfb
159  INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind
160  INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
161  npgfb, nsgfa, nsgfb
162  INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
163  LOGICAL :: found, trans
164  REAL(dp) :: charge, ci(3), dab, ener_field, fdir, &
165  fieldpol(3), tmp
166  REAL(dp), DIMENSION(3) :: ra, rab, rac, rbc, ria
167  REAL(dp), DIMENSION(3, 3) :: forcea, forceb
168  REAL(dp), DIMENSION(:, :), POINTER :: p_block_a, p_block_b, pblock, pmat, work
169  REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
170  REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgfa, rpgfb, sphi_a, sphi_b, zeta, zetb
171  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
172  TYPE(cell_type), POINTER :: cell
173  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_ks, matrix_p
174  TYPE(dft_control_type), POINTER :: dft_control
175  TYPE(efield_berry_type), POINTER :: efield
176  TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
177  TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
178  TYPE(mp_para_env_type), POINTER :: para_env
179  TYPE(neighbor_list_iterator_p_type), &
180  DIMENSION(:), POINTER :: nl_iterator
181  TYPE(neighbor_list_set_p_type), DIMENSION(:), &
182  POINTER :: sab_orb
183  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
184  TYPE(qs_energy_type), POINTER :: energy
185  TYPE(qs_force_type), DIMENSION(:), POINTER :: force
186  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
187  TYPE(qs_kind_type), POINTER :: qs_kind
188  TYPE(qs_rho_type), POINTER :: rho
189 
190  CALL timeset(routinen, handle)
191 
192  CALL get_qs_env(qs_env, dft_control=dft_control, cell=cell, particle_set=particle_set)
193  CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, &
194  efield=efield, energy=energy, para_env=para_env, sab_orb=sab_orb)
195 
196  fieldpol = dft_control%efield_fields(1)%efield%polarisation* &
197  dft_control%efield_fields(1)%efield%strength
198 
199  ! nuclear contribution
200  natom = SIZE(particle_set)
201  IF (calculate_forces) THEN
202  CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, force=force)
203  CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind)
204  END IF
205  ci = 0.0_dp
206  DO ia = 1, natom
207  CALL get_atomic_kind(particle_set(ia)%atomic_kind, kind_number=ikind)
208  CALL get_qs_kind(qs_kind_set(ikind), core_charge=charge)
209  ria = particle_set(ia)%r - rpoint
210  ria = pbc(ria, cell)
211  ci(:) = ci(:) + charge*ria(:)
212  IF (calculate_forces) THEN
213  IF (para_env%mepos == 0) THEN
214  iatom = atom_of_kind(ia)
215  DO idir = 1, 3
216  force(ikind)%efield(idir, iatom) = force(ikind)%efield(idir, iatom) - fieldpol(idir)*charge
217  END DO
218  END IF
219  END IF
220  END DO
221  ener_field = -sum(ci(:)*fieldpol(:))
222 
223  ! Energy
224  dipmat => efield%dipmat
225  NULLIFY (rho, matrix_p)
226  CALL get_qs_env(qs_env=qs_env, rho=rho)
227  CALL qs_rho_get(rho, rho_ao=matrix_p)
228  DO ispin = 1, SIZE(matrix_p)
229  DO idir = 1, 3
230  CALL dbcsr_dot(matrix_p(ispin)%matrix, dipmat(idir)%matrix, tmp)
231  ener_field = ener_field + fieldpol(idir)*tmp
232  END DO
233  END DO
234  energy%efield = ener_field
235 
236  IF (.NOT. just_energy) THEN
237 
238  ! Update KS matrix
239  NULLIFY (matrix_ks)
240  CALL get_qs_env(qs_env=qs_env, matrix_ks=matrix_ks)
241  DO ispin = 1, SIZE(matrix_ks)
242  DO idir = 1, 3
243  CALL dbcsr_add(matrix_ks(ispin)%matrix, dipmat(idir)%matrix, &
244  alpha_scalar=1.0_dp, beta_scalar=fieldpol(idir))
245  END DO
246  END DO
247 
248  ! forces from the efield contribution
249  IF (calculate_forces) THEN
250  nkind = SIZE(qs_kind_set)
251  natom = SIZE(particle_set)
252 
253  ALLOCATE (basis_set_list(nkind))
254  DO ikind = 1, nkind
255  qs_kind => qs_kind_set(ikind)
256  CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a)
257  IF (ASSOCIATED(basis_set_a)) THEN
258  basis_set_list(ikind)%gto_basis_set => basis_set_a
259  ELSE
260  NULLIFY (basis_set_list(ikind)%gto_basis_set)
261  END IF
262  END DO
263  !
264  CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
265  DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
266  CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
267  iatom=iatom, jatom=jatom, r=rab)
268  basis_set_a => basis_set_list(ikind)%gto_basis_set
269  IF (.NOT. ASSOCIATED(basis_set_a)) cycle
270  basis_set_b => basis_set_list(jkind)%gto_basis_set
271  IF (.NOT. ASSOCIATED(basis_set_b)) cycle
272  ! basis ikind
273  first_sgfa => basis_set_a%first_sgf
274  la_max => basis_set_a%lmax
275  la_min => basis_set_a%lmin
276  npgfa => basis_set_a%npgf
277  nseta = basis_set_a%nset
278  nsgfa => basis_set_a%nsgf_set
279  rpgfa => basis_set_a%pgf_radius
280  set_radius_a => basis_set_a%set_radius
281  sphi_a => basis_set_a%sphi
282  zeta => basis_set_a%zet
283  ! basis jkind
284  first_sgfb => basis_set_b%first_sgf
285  lb_max => basis_set_b%lmax
286  lb_min => basis_set_b%lmin
287  npgfb => basis_set_b%npgf
288  nsetb = basis_set_b%nset
289  nsgfb => basis_set_b%nsgf_set
290  rpgfb => basis_set_b%pgf_radius
291  set_radius_b => basis_set_b%set_radius
292  sphi_b => basis_set_b%sphi
293  zetb => basis_set_b%zet
294 
295  atom_a = atom_of_kind(iatom)
296  atom_b = atom_of_kind(jatom)
297 
298  ra(:) = particle_set(iatom)%r(:) - rpoint(:)
299  rac(:) = pbc(ra(:), cell)
300  rbc(:) = rac(:) + rab(:)
301  dab = sqrt(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3))
302 
303  IF (iatom <= jatom) THEN
304  irow = iatom
305  icol = jatom
306  trans = .false.
307  ELSE
308  irow = jatom
309  icol = iatom
310  trans = .true.
311  END IF
312 
313  fdir = 2.0_dp
314  IF (iatom == jatom .AND. dab < 1.e-10_dp) fdir = 1.0_dp
315 
316  ! density matrix
317  NULLIFY (p_block_a)
318  CALL dbcsr_get_block_p(matrix_p(1)%matrix, irow, icol, p_block_a, found)
319  IF (.NOT. found) cycle
320  IF (SIZE(matrix_p) > 1) THEN
321  NULLIFY (p_block_b)
322  CALL dbcsr_get_block_p(matrix_p(2)%matrix, irow, icol, p_block_b, found)
323  cpassert(found)
324  END IF
325  forcea = 0.0_dp
326  forceb = 0.0_dp
327 
328  DO iset = 1, nseta
329  ncoa = npgfa(iset)*ncoset(la_max(iset))
330  sgfa = first_sgfa(1, iset)
331  DO jset = 1, nsetb
332  IF (set_radius_a(iset) + set_radius_b(jset) < dab) cycle
333  ncob = npgfb(jset)*ncoset(lb_max(jset))
334  sgfb = first_sgfb(1, jset)
335  ! Calculate the primitive integrals (da|O|b) and (a|O|db)
336  ldab = max(ncoa, ncob)
337  ALLOCATE (work(ldab, ldab), pmat(ncoa, ncob))
338  ! Decontract P matrix block
339  pmat = 0.0_dp
340  DO i = 1, SIZE(matrix_p)
341  IF (i == 1) THEN
342  pblock => p_block_a
343  ELSE
344  pblock => p_block_b
345  END IF
346  IF (trans) THEN
347  CALL dgemm("N", "T", ncoa, nsgfb(jset), nsgfa(iset), &
348  1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
349  pblock(sgfb, sgfa), SIZE(pblock, 1), &
350  0.0_dp, work(1, 1), ldab)
351  ELSE
352  CALL dgemm("N", "N", ncoa, nsgfb(jset), nsgfa(iset), &
353  1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
354  pblock(sgfa, sgfb), SIZE(pblock, 1), &
355  0.0_dp, work(1, 1), ldab)
356  END IF
357  CALL dgemm("N", "T", ncoa, ncob, nsgfb(jset), &
358  1.0_dp, work(1, 1), ldab, &
359  sphi_b(1, sgfb), SIZE(sphi_b, 1), &
360  1.0_dp, pmat(1, 1), ncoa)
361  END DO
362 
363  CALL dipole_force(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
364  lb_max(jset), npgfb(jset), zetb(:, jset), rpgfb(:, jset), lb_min(jset), &
365  1, rac, rbc, pmat, forcea, forceb)
366 
367  DEALLOCATE (work, pmat)
368  END DO
369  END DO
370 
371  DO idir = 1, 3
372  force(ikind)%efield(1:3, atom_a) = force(ikind)%efield(1:3, atom_a) &
373  + fdir*fieldpol(idir)*forcea(idir, 1:3)
374  force(jkind)%efield(1:3, atom_b) = force(jkind)%efield(1:3, atom_b) &
375  + fdir*fieldpol(idir)*forceb(idir, 1:3)
376  END DO
377 
378  END DO
379  CALL neighbor_list_iterator_release(nl_iterator)
380  DEALLOCATE (basis_set_list)
381  END IF
382 
383  END IF
384 
385  IF (calculate_forces) THEN
386  DO ikind = 1, SIZE(atomic_kind_set)
387  CALL para_env%sum(force(ikind)%efield)
388  END DO
389  END IF
390 
391  CALL timestop(handle)
392 
393  END SUBROUTINE qs_efield_mo_derivatives
394 
395 END MODULE qs_efield_local
pbc
subroutine pbc(r, r_pbc, s, s_pbc, a, b, c, alpha, beta, gamma, debug, info, pbc0, h, hinv)
...
Definition: dumpdcd.F:1203
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
ai_moments
Calculation of the moment integrals over Cartesian Gaussian-type functions.
Definition: ai_moments.F:17
ai_moments::dipole_force
subroutine, public dipole_force(la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, order, rac, rbc, pab, forcea, forceb)
This returns the derivative of the dipole integrals [a|x|b], with respect to the position of the prim...
Definition: ai_moments.F:1667
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
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
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
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
particle_types
Define the data structure for the particle information.
Definition: particle_types.F:19
qs_efield_local
Calculates the energy contribution and the mo_derivative of a static electric field (nonperiodic)
Definition: qs_efield_local.F:15
qs_efield_local::qs_efield_local_operator
subroutine, public qs_efield_local_operator(qs_env, just_energy, calculate_forces)
...
Definition: qs_efield_local.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_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, WannierCentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Set the QUICKSTEP environment.
Definition: qs_environment_types.F:1035
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_moments
Calculates the moment integrals <a|r^m|b> and <a|r x d/dr|b>
Definition: qs_moments.F:14
qs_moments::build_local_moment_matrix
subroutine, public build_local_moment_matrix(qs_env, moments, nmoments, ref_point, ref_points, basis_type)
...
Definition: qs_moments.F:558
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition: qs_neighbor_list_types.F:17
qs_neighbor_list_types::neighbor_list_iterator_create
subroutine, public neighbor_list_iterator_create(iterator_set, nl, search, nthread)
Neighbor list iterator functions.
Definition: qs_neighbor_list_types.F:165
qs_neighbor_list_types::neighbor_list_iterator_release
subroutine, public neighbor_list_iterator_release(iterator_set)
...
Definition: qs_neighbor_list_types.F:251
qs_neighbor_list_types::neighbor_list_iterate
integer function, public neighbor_list_iterate(iterator_set, mepos)
...
Definition: qs_neighbor_list_types.F:351
qs_neighbor_list_types::get_iterator_info
subroutine, public get_iterator_info(iterator_set, mepos, ikind, jkind, nkind, ilist, nlist, inode, nnode, iatom, jatom, r, cell)
...
Definition: qs_neighbor_list_types.F:549
qs_period_efield_types
type for berry phase efield matrices. At the moment only used for cosmat and sinmat
Definition: qs_period_efield_types.F:16
qs_period_efield_types::set_efield_matrices
subroutine, public set_efield_matrices(efield, sinmat, cosmat, dipmat)
...
Definition: qs_period_efield_types.F:81
qs_period_efield_types::init_efield_matrices
subroutine, public init_efield_matrices(efield)
...
Definition: qs_period_efield_types.F:47
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