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optbas_opt_utils.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 MODULE optbas_opt_utils
8  USE atomic_kind_types, ONLY: atomic_kind_type,&
9  get_atomic_kind
10  USE basis_set_types, ONLY: get_gto_basis_set,&
11  gto_basis_set_type
12  USE cell_types, ONLY: cell_type
13  USE cp_blacs_env, ONLY: cp_blacs_env_type
14  USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
15  cp_dbcsr_sm_fm_multiply
16  USE cp_fm_basic_linalg, ONLY: cp_fm_invert,&
17  cp_fm_trace
18  USE cp_fm_diag, ONLY: cp_fm_power
19  USE cp_fm_struct, ONLY: cp_fm_struct_create,&
20  cp_fm_struct_release,&
21  cp_fm_struct_type
22  USE cp_fm_types, ONLY: cp_fm_create,&
23  cp_fm_get_info,&
24  cp_fm_release,&
25  cp_fm_type
26  USE dbcsr_api, ONLY: dbcsr_create,&
27  dbcsr_distribution_type,&
28  dbcsr_get_info,&
29  dbcsr_p_type,&
30  dbcsr_release,&
31  dbcsr_transposed,&
32  dbcsr_type,&
33  dbcsr_type_no_symmetry
34  USE distribution_1d_types, ONLY: distribution_1d_type
35  USE distribution_2d_types, ONLY: distribution_2d_type
36  USE input_section_types, ONLY: section_vals_val_get
37  USE kinds, ONLY: dp
38  USE message_passing, ONLY: mp_para_env_type
39  USE molecule_types, ONLY: molecule_type
40  USE parallel_gemm_api, ONLY: parallel_gemm
41  USE particle_types, ONLY: particle_type
42  USE qs_condnum, ONLY: overlap_condnum
43  USE qs_environment_types, ONLY: get_qs_env,&
44  qs_environment_type
45  USE qs_kind_types, ONLY: get_qs_kind,&
46  qs_kind_type
47  USE qs_ks_types, ONLY: qs_ks_env_type
48  USE qs_mo_types, ONLY: get_mo_set,&
49  mo_set_type
50  USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
51  USE qs_neighbor_lists, ONLY: atom2d_build,&
52  atom2d_cleanup,&
53  build_neighbor_lists,&
54  local_atoms_type,&
55  pair_radius_setup
56 #include "./base/base_uses.f90"
57 
58  IMPLICIT NONE
59  PRIVATE
60 
61  PUBLIC :: evaluate_optvals, fit_mo_coeffs, optbas_build_neighborlist
62 
63  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'optbas_opt_utils'
64 
65 CONTAINS
66 
67 ! **************************************************************************************************
68 !> \brief ...
69 !> \param mos ...
70 !> \param mos_aux_fit ...
71 !> \param matrix_ks ...
72 !> \param Q ...
73 !> \param Snew ...
74 !> \param S_inv_orb ...
75 !> \param fval ...
76 !> \param energy ...
77 !> \param S_cond_number ...
78 ! **************************************************************************************************
79  SUBROUTINE evaluate_optvals(mos, mos_aux_fit, matrix_ks, Q, Snew, S_inv_orb, &
80  fval, energy, S_cond_number)
81  TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos, mos_aux_fit
82  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
83  TYPE(dbcsr_type), POINTER :: q, snew
84  TYPE(cp_fm_type), INTENT(IN) :: s_inv_orb
85  REAL(kind=dp) :: fval, energy, s_cond_number
86 
87  CHARACTER(len=*), PARAMETER :: routinen = 'evaluate_optvals'
88 
89  INTEGER :: handle, ispin, iunit, naux, nmo, norb, &
90  nspins
91  INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
92  REAL(kind=dp) :: tmp_energy, trace
93  REAL(kind=dp), DIMENSION(2) :: condnum
94  TYPE(cp_blacs_env_type), POINTER :: blacs_env
95  TYPE(cp_fm_type) :: tmp1, tmp2
96  TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit
97  TYPE(dbcsr_distribution_type) :: dbcsr_dist
98  TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: smat
99  TYPE(dbcsr_type) :: qt
100 
101  CALL timeset(routinen, handle)
102 
103  nspins = SIZE(mos)
104 
105  NULLIFY (col_blk_sizes, row_blk_sizes)
106  CALL dbcsr_get_info(q, distribution=dbcsr_dist, &
107  nfullrows_total=naux, nfullcols_total=norb, &
108  row_blk_size=row_blk_sizes, col_blk_size=col_blk_sizes)
109  CALL dbcsr_create(matrix=qt, name="Qt", &
110  dist=dbcsr_dist, matrix_type=dbcsr_type_no_symmetry, &
111  row_blk_size=col_blk_sizes, col_blk_size=row_blk_sizes, &
112  nze=0)
113  CALL dbcsr_transposed(qt, q)
114  !
115  fval = 0.0_dp
116  energy = 0.0_dp
117  DO ispin = 1, nspins
118  CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
119  CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit)
120  CALL cp_fm_get_info(mo_coeff, ncol_global=nmo)
121  CALL cp_fm_create(tmp1, matrix_struct=mo_coeff%matrix_struct)
122  CALL cp_dbcsr_sm_fm_multiply(qt, mo_coeff_aux_fit, tmp1, nmo)
123  CALL cp_fm_trace(tmp1, mo_coeff, trace)
124  fval = fval - 2.0_dp*trace + 2.0_dp*nmo
125  !
126  CALL cp_fm_create(tmp2, matrix_struct=mo_coeff%matrix_struct)
127  CALL parallel_gemm('N', 'N', norb, nmo, norb, 1.0_dp, s_inv_orb, tmp1, 0.0_dp, tmp2)
128  CALL cp_dbcsr_sm_fm_multiply(matrix_ks(ispin)%matrix, tmp2, tmp1, nmo)
129  CALL cp_fm_trace(tmp2, tmp1, tmp_energy)
130  energy = energy + tmp_energy*(3.0_dp - real(nspins, kind=dp))
131  CALL cp_fm_release(tmp1)
132  CALL cp_fm_release(tmp2)
133  END DO
134  CALL dbcsr_release(qt)
135 
136  ALLOCATE (smat(1, 1))
137  smat(1, 1)%matrix => snew
138  iunit = -1
139  CALL cp_fm_get_info(s_inv_orb, context=blacs_env)
140  CALL overlap_condnum(smat, condnum, iunit, .false., .true., .false., blacs_env)
141  s_cond_number = condnum(2)
142  DEALLOCATE (smat)
143 
144  CALL timestop(handle)
145 
146  END SUBROUTINE evaluate_optvals
147 
148 ! **************************************************************************************************
149 !> \brief ...
150 !> \param saux ...
151 !> \param sauxorb ...
152 !> \param mos ...
153 !> \param mosaux ...
154 ! **************************************************************************************************
155  SUBROUTINE fit_mo_coeffs(saux, sauxorb, mos, mosaux)
156  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: saux, sauxorb
157  TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos, mosaux
158 
159  CHARACTER(len=*), PARAMETER :: routinen = 'fit_mo_coeffs'
160  REAL(kind=dp), PARAMETER :: threshold = 1.e-12_dp
161 
162  INTEGER :: handle, ispin, naux, ndep, nmo, norb, &
163  nspins
164  TYPE(cp_fm_struct_type), POINTER :: fm_struct
165  TYPE(cp_fm_type) :: fm_s, fm_sinv, tmat, tmp1, tmp2, work
166  TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux
167 
168  CALL timeset(routinen, handle)
169 
170  CALL dbcsr_get_info(saux(1)%matrix, nfullrows_total=naux)
171  CALL dbcsr_get_info(sauxorb(1)%matrix, nfullcols_total=norb)
172  CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
173 
174  CALL cp_fm_struct_create(fm_struct, nrow_global=naux, ncol_global=naux, &
175  context=mo_coeff%matrix_struct%context, &
176  para_env=mo_coeff%matrix_struct%para_env)
177  CALL cp_fm_create(fm_s, fm_struct, name="s_aux")
178  CALL cp_fm_create(fm_sinv, fm_struct, name="s_aux_inv")
179  CALL copy_dbcsr_to_fm(saux(1)%matrix, fm_s)
180  CALL cp_fm_invert(fm_s, fm_sinv)
181  CALL cp_fm_release(fm_s)
182  CALL cp_fm_struct_release(fm_struct)
183  nspins = SIZE(mos)
184  DO ispin = 1, nspins
185  CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
186  CALL get_mo_set(mosaux(ispin), mo_coeff=mo_coeff_aux)
187  CALL cp_fm_get_info(mo_coeff, ncol_global=nmo)
188  CALL cp_fm_create(tmp1, matrix_struct=mo_coeff_aux%matrix_struct)
189  CALL cp_fm_create(tmp2, matrix_struct=mo_coeff_aux%matrix_struct)
190  CALL cp_fm_struct_create(fm_struct, nrow_global=nmo, ncol_global=nmo, &
191  context=mo_coeff%matrix_struct%context, &
192  para_env=mo_coeff%matrix_struct%para_env)
193  CALL cp_fm_create(tmat, fm_struct, name="tmat")
194  CALL cp_fm_create(work, fm_struct, name="work")
195  CALL cp_fm_struct_release(fm_struct)
196  !
197  CALL cp_dbcsr_sm_fm_multiply(sauxorb(1)%matrix, mo_coeff, tmp1, nmo)
198  CALL parallel_gemm('N', 'N', naux, nmo, naux, 1.0_dp, fm_sinv, tmp1, 0.0_dp, tmp2)
199  CALL parallel_gemm('T', 'N', nmo, nmo, naux, 1.0_dp, tmp1, tmp2, 0.0_dp, tmat)
200  CALL cp_fm_power(tmat, work, -0.5_dp, threshold, ndep)
201  CALL parallel_gemm('N', 'N', naux, nmo, nmo, 1.0_dp, tmp2, tmat, 0.0_dp, mo_coeff_aux)
202  !
203  CALL cp_fm_release(work)
204  CALL cp_fm_release(tmat)
205  CALL cp_fm_release(tmp1)
206  CALL cp_fm_release(tmp2)
207  END DO
208  CALL cp_fm_release(fm_sinv)
209 
210  CALL timestop(handle)
211 
212  END SUBROUTINE fit_mo_coeffs
213 
214 ! **************************************************************************************************
215 !> \brief rebuilds neighborlist for absis sets
216 !> \param qs_env ...
217 !> \param sab_aux ...
218 !> \param sab_aux_orb ...
219 !> \param basis_type ...
220 !> \par History
221 !> adapted from kg_build_neighborlist
222 ! **************************************************************************************************
223  SUBROUTINE optbas_build_neighborlist(qs_env, sab_aux, sab_aux_orb, basis_type)
224  TYPE(qs_environment_type), POINTER :: qs_env
225  TYPE(neighbor_list_set_p_type), DIMENSION(:), &
226  POINTER :: sab_aux, sab_aux_orb
227  CHARACTER(*) :: basis_type
228 
229  CHARACTER(LEN=*), PARAMETER :: routinen = 'optbas_build_neighborlist'
230 
231  INTEGER :: handle, ikind, nkind
232  LOGICAL :: mic, molecule_only
233  LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_fit_present, orb_present
234  REAL(dp) :: subcells
235  REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_fit_radius, orb_radius
236  REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
237  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
238  TYPE(cell_type), POINTER :: cell
239  TYPE(distribution_1d_type), POINTER :: distribution_1d
240  TYPE(distribution_2d_type), POINTER :: distribution_2d
241  TYPE(gto_basis_set_type), POINTER :: aux_fit_basis_set, orb_basis_set
242  TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
243  TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
244  TYPE(mp_para_env_type), POINTER :: para_env
245  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
246  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
247  TYPE(qs_ks_env_type), POINTER :: ks_env
248 
249  CALL timeset(routinen, handle)
250  NULLIFY (para_env)
251 
252  ! restrict lists to molecular subgroups
253  molecule_only = .false.
254  mic = molecule_only
255 
256  CALL get_qs_env(qs_env=qs_env, &
257  ks_env=ks_env, &
258  atomic_kind_set=atomic_kind_set, &
259  qs_kind_set=qs_kind_set, &
260  cell=cell, &
261  distribution_2d=distribution_2d, &
262  molecule_set=molecule_set, &
263  local_particles=distribution_1d, &
264  particle_set=particle_set, &
265  para_env=para_env)
266 
267  CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
268 
269  ! Allocate work storage
270  nkind = SIZE(atomic_kind_set)
271  ALLOCATE (orb_radius(nkind), aux_fit_radius(nkind))
272  orb_radius(:) = 0.0_dp
273  aux_fit_radius(:) = 0.0_dp
274  ALLOCATE (orb_present(nkind), aux_fit_present(nkind))
275  ALLOCATE (pair_radius(nkind, nkind))
276  ALLOCATE (atom2d(nkind))
277 
278  CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
279  molecule_set, molecule_only, particle_set=particle_set)
280 
281  DO ikind = 1, nkind
282  CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom2d(ikind)%list)
283  CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type="ORB")
284  IF (ASSOCIATED(orb_basis_set)) THEN
285  orb_present(ikind) = .true.
286  CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
287  ELSE
288  orb_present(ikind) = .false.
289  orb_radius(ikind) = 0.0_dp
290  END IF
291  CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis_set, basis_type=basis_type)
292  IF (ASSOCIATED(aux_fit_basis_set)) THEN
293  aux_fit_present(ikind) = .true.
294  CALL get_gto_basis_set(gto_basis_set=aux_fit_basis_set, kind_radius=aux_fit_radius(ikind))
295  ELSE
296  aux_fit_present(ikind) = .false.
297  aux_fit_radius(ikind) = 0.0_dp
298  END IF
299  END DO
300  !
301  CALL pair_radius_setup(aux_fit_present, aux_fit_present, aux_fit_radius, aux_fit_radius, pair_radius)
302  CALL build_neighbor_lists(sab_aux, particle_set, atom2d, cell, pair_radius, &
303  mic=mic, molecular=molecule_only, subcells=subcells, nlname="sab_aux")
304  CALL pair_radius_setup(aux_fit_present, orb_present, aux_fit_radius, orb_radius, pair_radius)
305  CALL build_neighbor_lists(sab_aux_orb, particle_set, atom2d, cell, pair_radius, &
306  mic=mic, symmetric=.false., molecular=molecule_only, subcells=subcells, &
307  nlname="sab_aux_orb")
308 
309  ! Release work storage
310  CALL atom2d_cleanup(atom2d)
311  DEALLOCATE (atom2d)
312  DEALLOCATE (orb_present, aux_fit_present)
313  DEALLOCATE (orb_radius, aux_fit_radius)
314  DEALLOCATE (pair_radius)
315 
316  CALL timestop(handle)
317 
318  END SUBROUTINE optbas_build_neighborlist
319 
320 END MODULE optbas_opt_utils
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
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
cp_blacs_env
methods related to the blacs parallel environment
Definition: cp_blacs_env.F:15
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition: cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition: cp_dbcsr_operations.F:744
cp_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_fm_basic_linalg
basic linear algebra operations for full matrices
Definition: cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_invert
subroutine, public cp_fm_invert(matrix_a, matrix_inverse, det_a, eps_svd, eigval)
Inverts a cp_fm_type matrix, optionally returning the determinant of the input matrix.
Definition: cp_fm_basic_linalg.F:1949
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition: cp_fm_diag.F:17
cp_fm_diag::cp_fm_power
subroutine, public cp_fm_power(matrix, work, exponent, threshold, n_dependent, verbose, eigvals)
...
Definition: cp_fm_diag.F:896
cp_fm_struct
represent the structure of a full matrix
Definition: cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition: cp_fm_struct.F:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition: cp_fm_struct.F:320
cp_fm_types
represent a full matrix distributed on many processors
Definition: cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition: cp_fm_types.F:1016
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition: cp_fm_types.F:167
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition: distribution_1d_types.F:24
distribution_2d_types
stores a mapping of 2D info (e.g. matrix) on a 2D processor distribution (i.e. blacs grid) where cpus...
Definition: distribution_2d_types.F:15
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:1040
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
molecule_types
Define the data structure for the molecule information.
Definition: molecule_types.F:16
optbas_opt_utils
Definition: optbas_opt_utils.F:7
optbas_opt_utils::optbas_build_neighborlist
subroutine, public optbas_build_neighborlist(qs_env, sab_aux, sab_aux_orb, basis_type)
rebuilds neighborlist for absis sets
Definition: optbas_opt_utils.F:224
optbas_opt_utils::fit_mo_coeffs
subroutine, public fit_mo_coeffs(saux, sauxorb, mos, mosaux)
...
Definition: optbas_opt_utils.F:156
optbas_opt_utils::evaluate_optvals
subroutine, public evaluate_optvals(mos, mos_aux_fit, matrix_ks, Q, Snew, S_inv_orb, fval, energy, S_cond_number)
...
Definition: optbas_opt_utils.F:81
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition: parallel_gemm_api.F:14
particle_types
Define the data structure for the particle information.
Definition: particle_types.F:19
qs_condnum
Calculation of overlap matrix condition numbers.
Definition: qs_condnum.F:13
qs_condnum::overlap_condnum
subroutine, public overlap_condnum(matrixkp_s, condnum, iunit, norml1, norml2, use_arnoldi, blacs_env)
Calculation of the overlap matrix Condition Number.
Definition: qs_condnum.F:64
qs_environment_types
Definition: qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition: qs_environment_types.F:502
qs_kind_types
Define the quickstep kind type and their sub types.
Definition: qs_kind_types.F:23
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_ks_types
Definition: qs_ks_types.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition: qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kTS, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition: qs_mo_types.F:397
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition: qs_neighbor_list_types.F:17
qs_neighbor_lists
Generate the atomic neighbor lists.
Definition: qs_neighbor_lists.F:19
qs_neighbor_lists::atom2d_cleanup
subroutine, public atom2d_cleanup(atom2d)
free the internals of atom2d
Definition: qs_neighbor_lists.F:131
qs_neighbor_lists::pair_radius_setup
subroutine, public pair_radius_setup(present_a, present_b, radius_a, radius_b, pair_radius, prmin)
...
Definition: qs_neighbor_lists.F:1618
qs_neighbor_lists::build_neighbor_lists
subroutine, public build_neighbor_lists(ab_list, particle_set, atom, cell, pair_radius, subcells, mic, symmetric, molecular, subset_of_mol, current_subset, operator_type, nlname, atomb_to_keep)
Build simple pair neighbor lists.
Definition: qs_neighbor_lists.F:1020
qs_neighbor_lists::atom2d_build
subroutine, public atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, molecule_set, molecule_only, particle_set)
Build some distribution structure of atoms, refactored from build_qs_neighbor_lists.
Definition: qs_neighbor_lists.F:173