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qs_elec_field.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 Distribution of the electric field gradient integral matrix.
10!> \par History
11!> \author VW (27.02.2009)
12! **************************************************************************************************
13MODULE qs_elec_field
14
15 USE ai_elec_field, ONLY: efg
16 USE basis_set_types, ONLY: gto_basis_set_p_type,&
17 gto_basis_set_type
18 USE block_p_types, ONLY: block_p_type
19 USE cell_types, ONLY: cell_type,&
20 pbc
21 USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,&
22 dbcsr_p_type
23 USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
24 USE cp_log_handling, ONLY: cp_get_default_logger,&
25 cp_logger_type
26 USE cp_output_handling, ONLY: cp_p_file,&
27 cp_print_key_finished_output,&
28 cp_print_key_should_output,&
29 cp_print_key_unit_nr
30 USE input_section_types, ONLY: section_vals_val_get
31 USE kinds, ONLY: dp
32 USE message_passing, ONLY: mp_para_env_type
33 USE orbital_pointers, ONLY: init_orbital_pointers,&
34 ncoset
35 USE particle_types, ONLY: particle_type
36 USE qs_environment_types, ONLY: get_qs_env,&
37 qs_environment_type
38 USE qs_kind_types, ONLY: get_qs_kind,&
39 get_qs_kind_set,&
40 qs_kind_type
41 USE qs_neighbor_list_types, ONLY: get_iterator_info,&
42 neighbor_list_iterate,&
43 neighbor_list_iterator_create,&
44 neighbor_list_iterator_p_type,&
45 neighbor_list_iterator_release,&
46 neighbor_list_set_p_type
47#include "./base/base_uses.f90"
48
49 IMPLICIT NONE
50
51 PRIVATE
52
53! *** Global parameters ***
54
55 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_elec_field'
56
57! *** Public subroutines ***
58
59 PUBLIC :: build_efg_matrix
60
61CONTAINS
62
63! **************************************************************************************************
64!> \brief Calculation of the electric field gradient matrix over
65!> Cartesian Gaussian functions.
66!> \param qs_env ...
67!> \param matrix_efg ...
68!> \param rc ...
69!> \date 27.02.2009
70!> \author VW
71!> \version 1.0
72! **************************************************************************************************
73
74 SUBROUTINE build_efg_matrix(qs_env, matrix_efg, rc)
75
76 TYPE(qs_environment_type), POINTER :: qs_env
77 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_efg
78 REAL(dp), DIMENSION(3), INTENT(IN) :: rc
79
80 CHARACTER(len=*), PARAMETER :: routinen = 'build_efg_matrix'
81
82 INTEGER :: after, handle, i, iatom, icol, ikind, inode, irow, iset, iw, jatom, jkind, jset, &
83 last_jatom, ldai, maxco, maxlgto, maxsgf, natom, ncoa, ncob, neighbor_list_id, nkind, &
84 nseta, nsetb, sgfa, sgfb
85 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
86 npgfb, nsgfa, nsgfb
87 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
88 LOGICAL :: found, new_atom_b, omit_headers
89 REAL(kind=dp) :: dab, rab2
90 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: work
91 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: efgab, rr_work
92 REAL(kind=dp), DIMENSION(3) :: ra, rab, rac, rb, rbc
93 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
94 REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgfa, rpgfb, sphi_a, sphi_b, zeta, zetb
95 TYPE(block_p_type), ALLOCATABLE, DIMENSION(:) :: efgint
96 TYPE(cell_type), POINTER :: cell
97 TYPE(cp_logger_type), POINTER :: logger
98 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
99 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
100 TYPE(mp_para_env_type), POINTER :: para_env
101 TYPE(neighbor_list_iterator_p_type), &
102 DIMENSION(:), POINTER :: nl_iterator
103 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
104 POINTER :: sab_orb
105 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
106 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
107 TYPE(qs_kind_type), POINTER :: qs_kind
108
109 CALL timeset(routinen, handle)
110
111 NULLIFY (cell, sab_orb, qs_kind_set, particle_set, para_env)
112 NULLIFY (logger)
113
114 logger => cp_get_default_logger()
115
116 CALL get_qs_env(qs_env=qs_env, &
117 qs_kind_set=qs_kind_set, &
118 particle_set=particle_set, &
119 neighbor_list_id=neighbor_list_id, &
120 para_env=para_env, &
121 sab_orb=sab_orb, &
122 cell=cell)
123
124 nkind = SIZE(qs_kind_set)
125 natom = SIZE(particle_set)
126
127 ! *** Allocate work storage ***
128 CALL get_qs_kind_set(qs_kind_set=qs_kind_set, &
129 maxco=maxco, &
130 maxlgto=maxlgto, &
131 maxsgf=maxsgf)
132
133 ldai = ncoset(maxlgto + 2)
134 CALL init_orbital_pointers(ldai)
135
136 ALLOCATE (rr_work(0:2*maxlgto + 4, ldai, ldai))
137
138 ALLOCATE (efgab(maxco, maxco, 6))
139
140 ALLOCATE (work(maxco, maxsgf))
141
142 ALLOCATE (efgint(6))
143
144 rr_work(:, :, :) = 0.0_dp
145 efgab(:, :, :) = 0.0_dp
146 work(:, :) = 0.0_dp
147
148 ALLOCATE (basis_set_list(nkind))
149 DO ikind = 1, nkind
150 qs_kind => qs_kind_set(ikind)
151 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a)
152 IF (ASSOCIATED(basis_set_a)) THEN
153 basis_set_list(ikind)%gto_basis_set => basis_set_a
154 ELSE
155 NULLIFY (basis_set_list(ikind)%gto_basis_set)
156 END IF
157 END DO
158 CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
159 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
160 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, inode=inode, &
161 iatom=iatom, jatom=jatom, r=rab)
162 basis_set_a => basis_set_list(ikind)%gto_basis_set
163 IF (.NOT. ASSOCIATED(basis_set_a)) cycle
164 basis_set_b => basis_set_list(jkind)%gto_basis_set
165 IF (.NOT. ASSOCIATED(basis_set_b)) cycle
166 ra = pbc(particle_set(iatom)%r, cell)
167 ! basis ikind
168 first_sgfa => basis_set_a%first_sgf
169 la_max => basis_set_a%lmax
170 la_min => basis_set_a%lmin
171 npgfa => basis_set_a%npgf
172 nseta = basis_set_a%nset
173 nsgfa => basis_set_a%nsgf_set
174 rpgfa => basis_set_a%pgf_radius
175 set_radius_a => basis_set_a%set_radius
176 sphi_a => basis_set_a%sphi
177 zeta => basis_set_a%zet
178 ! basis jkind
179 first_sgfb => basis_set_b%first_sgf
180 lb_max => basis_set_b%lmax
181 lb_min => basis_set_b%lmin
182 npgfb => basis_set_b%npgf
183 nsetb = basis_set_b%nset
184 nsgfb => basis_set_b%nsgf_set
185 rpgfb => basis_set_b%pgf_radius
186 set_radius_b => basis_set_b%set_radius
187 sphi_b => basis_set_b%sphi
188 zetb => basis_set_b%zet
189
190 IF (inode == 1) last_jatom = 0
191
192 rb = rab + ra
193 rab2 = rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3)
194 dab = sqrt(rab2)
195 rac = pbc(ra, rc, cell)
196 rbc = rac - rab
197
198 IF (jatom /= last_jatom) THEN
199 new_atom_b = .true.
200 last_jatom = jatom
201 ELSE
202 new_atom_b = .false.
203 END IF
204
205 IF (new_atom_b) THEN
206 IF (iatom <= jatom) THEN
207 irow = iatom
208 icol = jatom
209 ELSE
210 irow = jatom
211 icol = iatom
212 END IF
213
214 DO i = 1, 6
215 NULLIFY (efgint(i)%block)
216 CALL dbcsr_get_block_p(matrix=matrix_efg(i)%matrix, &
217 row=irow, col=icol, block=efgint(i)%block, found=found)
218 END DO
219 END IF
220
221 DO iset = 1, nseta
222
223 ncoa = npgfa(iset)*ncoset(la_max(iset))
224 sgfa = first_sgfa(1, iset)
225
226 DO jset = 1, nsetb
227
228 IF (set_radius_a(iset) + set_radius_b(jset) < dab) cycle
229
230 ncob = npgfb(jset)*ncoset(lb_max(jset))
231 sgfb = first_sgfb(1, jset)
232
233 ! *** Calculate the primitive fermi contact integrals ***
234
235 CALL efg(la_max(iset), la_min(iset), npgfa(iset), &
236 rpgfa(:, iset), zeta(:, iset), &
237 lb_max(jset), lb_min(jset), npgfb(jset), &
238 rpgfb(:, jset), zetb(:, jset), &
239 rac, rbc, rab, efgab, SIZE(rr_work, 1), SIZE(rr_work, 2), rr_work)
240
241 ! *** Contraction step ***
242
243 DO i = 1, 6
244
245 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, &
246 1.0_dp, efgab(1, 1, i), SIZE(efgab, 1), &
247 sphi_b(1, sgfb), SIZE(sphi_b, 1), &
248 0.0_dp, work(1, 1), SIZE(work, 1))
249
250 IF (iatom <= jatom) THEN
251 CALL dgemm("T", "N", nsgfa(iset), nsgfb(jset), ncoa, &
252 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
253 work(1, 1), SIZE(work, 1), &
254 1.0_dp, efgint(i)%block(sgfa, sgfb), &
255 SIZE(efgint(i)%block, 1))
256
257 ELSE
258
259 CALL dgemm("T", "N", nsgfb(jset), nsgfa(iset), ncoa, &
260 1.0_dp, work(1, 1), SIZE(work, 1), &
261 sphi_a(1, sgfa), SIZE(sphi_a, 1), &
262 1.0_dp, efgint(i)%block(sgfb, sgfa), &
263 SIZE(efgint(i)%block, 1))
264 END IF
265
266 END DO
267
268 END DO
269
270 END DO
271
272 END DO
273 CALL neighbor_list_iterator_release(nl_iterator)
274
275 ! *** Release work storage ***
276 DEALLOCATE (basis_set_list)
277
278 DEALLOCATE (efgab)
279
280 DEALLOCATE (work)
281
282 DEALLOCATE (efgint)
283
284 ! Print the electric field gradient matrix, if requested
285
286 IF (btest(cp_print_key_should_output(logger%iter_info, &
287 qs_env%input, "DFT%PRINT%AO_MATRICES/EFG"), cp_p_file)) THEN
288 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/EFG", &
289 extension=".Log")
290 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
291 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
292 after = min(max(after, 1), 16)
293 CALL cp_dbcsr_write_sparse_matrix(matrix_efg(1)%matrix, 4, after, qs_env, &
294 para_env, output_unit=iw, omit_headers=omit_headers)
295 CALL cp_dbcsr_write_sparse_matrix(matrix_efg(2)%matrix, 4, after, qs_env, &
296 para_env, output_unit=iw, omit_headers=omit_headers)
297 CALL cp_dbcsr_write_sparse_matrix(matrix_efg(3)%matrix, 4, after, qs_env, &
298 para_env, output_unit=iw, omit_headers=omit_headers)
299 CALL cp_dbcsr_write_sparse_matrix(matrix_efg(4)%matrix, 4, after, qs_env, &
300 para_env, output_unit=iw, omit_headers=omit_headers)
301 CALL cp_dbcsr_write_sparse_matrix(matrix_efg(5)%matrix, 4, after, qs_env, &
302 para_env, output_unit=iw, omit_headers=omit_headers)
303 CALL cp_dbcsr_write_sparse_matrix(matrix_efg(6)%matrix, 4, after, qs_env, &
304 para_env, output_unit=iw, omit_headers=omit_headers)
305 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
306 "DFT%PRINT%AO_MATRICES/EFG")
307 END IF
308
309 CALL timestop(handle)
310
311 END SUBROUTINE build_efg_matrix
312
313! **************************************************************************************************
314
315END MODULE qs_elec_field
316
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:206
cell_types::pbc
Definition cell_types.F:92
ai_elec_field
Calculation of Coulomb integrals over Cartesian Gaussian-type functions (electron repulsion integrals...
Definition ai_elec_field.F:38
ai_elec_field::efg
subroutine, public efg(la_max, la_min, npgfa, rpgfa, zeta, lb_max, lb_min, npgfb, rpgfb, zetb, rac, rbc, rab, vab, ldrr1, ldrr2, rr)
Calculation of the primitive electric field integrals over Cartesian Gaussian-type functions.
Definition ai_elec_field.F:83
basis_set_types
Definition basis_set_types.F:15
block_p_types
collect pointers to a block of reals
Definition block_p_types.F:14
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
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:679
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_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
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
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::init_orbital_pointers
subroutine, public init_orbital_pointers(maxl)
Initialize or update the orbital pointers.
Definition orbital_pointers.F:253
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_elec_field
Distribution of the electric field gradient integral matrix.
Definition qs_elec_field.F:13
qs_elec_field::build_efg_matrix
subroutine, public build_efg_matrix(qs_env, matrix_efg, rc)
Calculation of the electric field gradient matrix over Cartesian Gaussian functions.
Definition qs_elec_field.F:75
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, 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, 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)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
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, 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:454
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, npgf_seg)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:880
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
basis_set_types::gto_basis_set_p_type
Definition basis_set_types.F:94
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
block_p_types::block_p_type
Definition block_p_types.F:23
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
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
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_neighbor_list_types::neighbor_list_iterator_p_type
Definition qs_neighbor_list_types.F:117
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67