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qs_tddfpt2_densities.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 MODULE qs_tddfpt2_densities
9  USE admm_types, ONLY: admm_type,&
10  get_admm_env
11  USE cp_control_types, ONLY: dft_control_type
12  USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
13  copy_fm_to_dbcsr
14  USE cp_fm_types, ONLY: cp_fm_get_info,&
15  cp_fm_type
16  USE dbcsr_api, ONLY: dbcsr_p_type,&
17  dbcsr_scale
18  USE kinds, ONLY: default_string_length,&
19  dp
20  USE parallel_gemm_api, ONLY: parallel_gemm
21  USE pw_env_types, ONLY: pw_env_get
22  USE pw_pool_types, ONLY: pw_pool_type
23  USE pw_types, ONLY: pw_c1d_gs_type,&
24  pw_r3d_rs_type
25  USE qs_collocate_density, ONLY: calculate_rho_elec
26  USE qs_environment_types, ONLY: get_qs_env,&
27  qs_environment_type
28  USE qs_gapw_densities, ONLY: prepare_gapw_den
29  USE qs_ks_types, ONLY: qs_ks_env_type
30  USE qs_local_rho_types, ONLY: local_rho_type
31  USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
32  USE qs_rho_atom_methods, ONLY: calculate_rho_atom_coeff
33  USE qs_rho_methods, ONLY: qs_rho_copy,&
34  qs_rho_update_rho
35  USE qs_rho_types, ONLY: qs_rho_get,&
36  qs_rho_type
37  USE qs_tddfpt2_subgroups, ONLY: tddfpt_subgroup_env_type
38  USE task_list_types, ONLY: task_list_type
39 #include "./base/base_uses.f90"
40 
41  IMPLICIT NONE
42 
43  PRIVATE
44 
45  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_densities'
46 
47  INTEGER, PARAMETER, PRIVATE :: maxspins = 2
48 
49  PUBLIC :: tddfpt_construct_ground_state_orb_density, tddfpt_construct_aux_fit_density
50 
51 ! **************************************************************************************************
52 
53 CONTAINS
54 
55 ! **************************************************************************************************
56 !> \brief Compute the ground-state charge density expressed in primary basis set.
57 !> \param rho_orb_struct ground-state density in primary basis set
58 !> \param rho_xc_struct ground-state density in primary basis set for GAPW_XC
59 !> \param is_rks_triplets indicates that the triplet excited states calculation using
60 !> spin-unpolarised molecular orbitals has been requested
61 !> \param qs_env Quickstep environment
62 !> \param sub_env parallel (sub)group environment
63 !> \param wfm_rho_orb work dense matrix with shape [nao x nao] distributed among
64 !> processors of the given parallel group (modified on exit)
65 !> \par History
66 !> * 06.2018 created by splitting the subroutine tddfpt_apply_admm_correction() in two
67 !> subroutines tddfpt_construct_ground_state_orb_density() and
68 !> tddfpt_construct_aux_fit_density [Sergey Chulkov]
69 ! **************************************************************************************************
70  SUBROUTINE tddfpt_construct_ground_state_orb_density(rho_orb_struct, rho_xc_struct, is_rks_triplets, &
71  qs_env, sub_env, wfm_rho_orb)
72  TYPE(qs_rho_type), POINTER :: rho_orb_struct, rho_xc_struct
73  LOGICAL, INTENT(in) :: is_rks_triplets
74  TYPE(qs_environment_type), POINTER :: qs_env
75  TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
76  TYPE(cp_fm_type), INTENT(IN) :: wfm_rho_orb
77 
78  CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_construct_ground_state_orb_density'
79 
80  INTEGER :: handle, ispin, nao, nspins
81  INTEGER, DIMENSION(maxspins) :: nmo_occ
82  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ij_ao
83  TYPE(dft_control_type), POINTER :: dft_control
84  TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
85 
86  CALL timeset(routinen, handle)
87 
88  nspins = SIZE(sub_env%mos_occ)
89  DO ispin = 1, nspins
90  CALL cp_fm_get_info(sub_env%mos_occ(ispin), nrow_global=nao, ncol_global=nmo_occ(ispin))
91  END DO
92 
93  CALL qs_rho_get(rho_orb_struct, rho_ao=rho_ij_ao)
94  DO ispin = 1, nspins
95  CALL parallel_gemm('N', 'T', nao, nao, nmo_occ(ispin), 1.0_dp, &
96  sub_env%mos_occ(ispin), sub_env%mos_occ(ispin), &
97  0.0_dp, wfm_rho_orb)
98 
99  CALL copy_fm_to_dbcsr(wfm_rho_orb, rho_ij_ao(ispin)%matrix, keep_sparsity=.true.)
100  END DO
101 
102  ! take into account that all MOs are doubly occupied in spin-restricted case
103  IF (nspins == 1 .AND. (.NOT. is_rks_triplets)) &
104  CALL dbcsr_scale(rho_ij_ao(1)%matrix, 2.0_dp)
105 
106  CALL get_qs_env(qs_env, dft_control=dft_control)
107 
108  IF (dft_control%qs_control%gapw) THEN
109  CALL qs_rho_update_rho(rho_orb_struct, qs_env, &
110  local_rho_set=sub_env%local_rho_set, &
111  pw_env_external=sub_env%pw_env, &
112  task_list_external=sub_env%task_list_orb_soft, &
113  para_env_external=sub_env%para_env)
114  CALL prepare_gapw_den(qs_env, local_rho_set=sub_env%local_rho_set)
115  ELSEIF (dft_control%qs_control%gapw_xc) THEN
116  CALL qs_rho_update_rho(rho_orb_struct, qs_env, &
117  rho_xc_external=rho_xc_struct, &
118  local_rho_set=sub_env%local_rho_set, &
119  pw_env_external=sub_env%pw_env, &
120  task_list_external=sub_env%task_list_orb, &
121  task_list_external_soft=sub_env%task_list_orb_soft, &
122  para_env_external=sub_env%para_env)
123  CALL pw_env_get(sub_env%pw_env, auxbas_pw_pool=auxbas_pw_pool)
124  CALL qs_rho_copy(rho_xc_struct, rho_orb_struct, auxbas_pw_pool, nspins)
125  CALL prepare_gapw_den(qs_env, local_rho_set=sub_env%local_rho_set, do_rho0=.false.)
126  ELSE
127  CALL qs_rho_update_rho(rho_orb_struct, qs_env, &
128  pw_env_external=sub_env%pw_env, &
129  task_list_external=sub_env%task_list_orb, &
130  para_env_external=sub_env%para_env)
131  END IF
132 
133  CALL timestop(handle)
134 
135  END SUBROUTINE tddfpt_construct_ground_state_orb_density
136 
137 ! **************************************************************************************************
138 !> \brief Project a charge density expressed in primary basis set into the auxiliary basis set.
139 !> \param rho_orb_struct response density in primary basis set
140 !> \param rho_aux_fit_struct response density in auxiliary basis set (modified on exit)
141 !> \param local_rho_set GAPW density of auxiliary basis set density
142 !> \param qs_env Quickstep environment
143 !> \param sub_env parallel (sub)group environment
144 !> \param wfm_rho_orb work dense matrix with shape [nao x nao] distributed among
145 !> processors of the given parallel group (modified on exit)
146 !> \param wfm_rho_aux_fit work dense matrix with shape [nao_aux x nao_aux] distributed among
147 !> processors of the given parallel group (modified on exit)
148 !> \param wfm_aux_orb work dense matrix with shape [nao_aux x nao] distributed among
149 !> processors of the given parallel group (modified on exit)
150 !> \par History
151 !> * 03.2017 the subroutine tddfpt_apply_admm_correction() was originally created by splitting
152 !> the subroutine tddfpt_apply_hfx() in two parts [Sergey Chulkov]
153 !> * 06.2018 created by splitting the subroutine tddfpt_apply_admm_correction() in two subroutines
154 !> tddfpt_construct_ground_state_orb_density() and tddfpt_construct_aux_fit_density()
155 !> in order to avoid code duplication [Sergey Chulkov]
156 ! **************************************************************************************************
157  SUBROUTINE tddfpt_construct_aux_fit_density(rho_orb_struct, rho_aux_fit_struct, local_rho_set, &
158  qs_env, sub_env, &
159  wfm_rho_orb, wfm_rho_aux_fit, wfm_aux_orb)
160  TYPE(qs_rho_type), POINTER :: rho_orb_struct, rho_aux_fit_struct
161  TYPE(local_rho_type), POINTER :: local_rho_set
162  TYPE(qs_environment_type), POINTER :: qs_env
163  TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
164  TYPE(cp_fm_type), INTENT(IN) :: wfm_rho_orb, wfm_rho_aux_fit, wfm_aux_orb
165 
166  CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_construct_aux_fit_density'
167 
168  CHARACTER(LEN=default_string_length) :: basis_type
169  INTEGER :: handle, ispin, nao, nao_aux, nspins
170  REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_aux_fit_r
171  TYPE(admm_type), POINTER :: admm_env
172  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao_aux_fit, rho_ao_orb
173  TYPE(neighbor_list_set_p_type), DIMENSION(:), &
174  POINTER :: sab_aux_fit
175  TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_aux_fit_g
176  TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_aux_fit_r
177  TYPE(qs_ks_env_type), POINTER :: ks_env
178  TYPE(task_list_type), POINTER :: task_list
179 
180  CALL timeset(routinen, handle)
181 
182  cpassert(ASSOCIATED(sub_env%admm_A))
183 
184  CALL get_qs_env(qs_env, ks_env=ks_env, admm_env=admm_env)
185  CALL qs_rho_get(rho_orb_struct, rho_ao=rho_ao_orb)
186  CALL qs_rho_get(rho_aux_fit_struct, rho_ao=rho_ao_aux_fit, rho_g=rho_aux_fit_g, &
187  rho_r=rho_aux_fit_r, tot_rho_r=tot_rho_aux_fit_r)
188 
189  nspins = SIZE(rho_ao_orb)
190 
191  IF (admm_env%do_gapw) THEN
192  basis_type = "AUX_FIT_SOFT"
193  task_list => sub_env%task_list_aux_fit_soft
194  ELSE
195  basis_type = "AUX_FIT"
196  task_list => sub_env%task_list_aux_fit
197  END IF
198 
199  CALL cp_fm_get_info(sub_env%admm_A, nrow_global=nao_aux, ncol_global=nao)
200  DO ispin = 1, nspins
201  ! TO DO: consider sub_env%admm_A to be a DBCSR matrix
202  CALL copy_dbcsr_to_fm(rho_ao_orb(ispin)%matrix, wfm_rho_orb)
203  CALL parallel_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, sub_env%admm_A, &
204  wfm_rho_orb, 0.0_dp, wfm_aux_orb)
205  CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, 1.0_dp, sub_env%admm_A, wfm_aux_orb, &
206  0.0_dp, wfm_rho_aux_fit)
207  CALL copy_fm_to_dbcsr(wfm_rho_aux_fit, rho_ao_aux_fit(ispin)%matrix, keep_sparsity=.true.)
208 
209  CALL calculate_rho_elec(matrix_p=rho_ao_aux_fit(ispin)%matrix, &
210  rho=rho_aux_fit_r(ispin), rho_gspace=rho_aux_fit_g(ispin), &
211  total_rho=tot_rho_aux_fit_r(ispin), ks_env=ks_env, &
212  soft_valid=.false., basis_type=basis_type, &
213  pw_env_external=sub_env%pw_env, task_list_external=task_list)
214  END DO
215  IF (admm_env%do_gapw) THEN
216  CALL get_admm_env(qs_env%admm_env, sab_aux_fit=sab_aux_fit)
217  CALL calculate_rho_atom_coeff(qs_env, rho_ao_aux_fit, &
218  rho_atom_set=local_rho_set%rho_atom_set, &
219  qs_kind_set=admm_env%admm_gapw_env%admm_kind_set, &
220  oce=admm_env%admm_gapw_env%oce, sab=sab_aux_fit, para_env=sub_env%para_env)
221  CALL prepare_gapw_den(qs_env, local_rho_set=local_rho_set, &
222  do_rho0=.false., kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
223  END IF
224 
225  CALL timestop(handle)
226 
227  END SUBROUTINE tddfpt_construct_aux_fit_density
228 
229 END MODULE qs_tddfpt2_densities
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition: admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition: admm_types.F:593
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_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition: cp_dbcsr_operations.F:118
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
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
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition: parallel_gemm_api.F:14
pw_env_types
container for various plainwaves related things
Definition: pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition: pw_env_types.F:113
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition: pw_pool_types.F:24
pw_types
Definition: pw_types.F:24
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition: qs_collocate_density.F:38
qs_collocate_density::calculate_rho_elec
subroutine, public calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho, ks_env, soft_valid, compute_tau, compute_grad, basis_type, der_type, idir, task_list_external, pw_env_external)
computes the density corresponding to a given density matrix on the grid
Definition: qs_collocate_density.F:1710
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_gapw_densities
Definition: qs_gapw_densities.F:9
qs_gapw_densities::prepare_gapw_den
subroutine, public prepare_gapw_den(qs_env, local_rho_set, do_rho0, kind_set_external)
...
Definition: qs_gapw_densities.F:49
qs_ks_types
Definition: qs_ks_types.F:15
qs_local_rho_types
Definition: qs_local_rho_types.F:8
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition: qs_neighbor_list_types.F:17
qs_rho_atom_methods
Definition: qs_rho_atom_methods.F:7
qs_rho_atom_methods::calculate_rho_atom_coeff
subroutine, public calculate_rho_atom_coeff(qs_env, rho_ao, rho_atom_set, qs_kind_set, oce, sab, para_env)
...
Definition: qs_rho_atom_methods.F:420
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition: qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition: qs_rho_methods.F:375
qs_rho_methods::qs_rho_copy
subroutine, public qs_rho_copy(rho_input, rho_output, auxbas_pw_pool, mspin)
Allocate a density structure and fill it with data from an input structure SIZE(rho_input) == mspin =...
Definition: qs_rho_methods.F:766
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition: qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition: qs_rho_types.F:229
qs_tddfpt2_densities
Definition: qs_tddfpt2_densities.F:8
qs_tddfpt2_densities::tddfpt_construct_aux_fit_density
subroutine, public tddfpt_construct_aux_fit_density(rho_orb_struct, rho_aux_fit_struct, local_rho_set, qs_env, sub_env, wfm_rho_orb, wfm_rho_aux_fit, wfm_aux_orb)
Project a charge density expressed in primary basis set into the auxiliary basis set.
Definition: qs_tddfpt2_densities.F:160
qs_tddfpt2_densities::tddfpt_construct_ground_state_orb_density
subroutine, public tddfpt_construct_ground_state_orb_density(rho_orb_struct, rho_xc_struct, is_rks_triplets, qs_env, sub_env, wfm_rho_orb)
Compute the ground-state charge density expressed in primary basis set.
Definition: qs_tddfpt2_densities.F:72
qs_tddfpt2_subgroups
Definition: qs_tddfpt2_subgroups.F:8
task_list_types
types for task lists
Definition: task_list_types.F:14