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rt_hfx_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 
8 ! **************************************************************************************************
9 !> \brief Utility functions that are needed for RTP/EMD in combination with
10 !> HF or hybrid functionals (needs to deal with imaginary KS and P
11 !> \par History
12 !> 2014 created [fschiff]
13 !> \author Florina Schiffmann
14 ! **************************************************************************************************
15 MODULE rt_hfx_utils
16  USE admm_types, ONLY: get_admm_env,&
17  set_admm_env
18  USE cp_control_types, ONLY: dft_control_type
19  USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
20  USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
21  dbcsr_deallocate_matrix_set
22  USE dbcsr_api, ONLY: dbcsr_create,&
23  dbcsr_p_type,&
24  dbcsr_set,&
25  dbcsr_type_antisymmetric
26  USE kinds, ONLY: dp
27  USE qs_environment_types, ONLY: get_qs_env,&
28  qs_environment_type
29  USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
30  USE qs_rho_types, ONLY: qs_rho_get,&
31  qs_rho_set,&
32  qs_rho_type
33 #include "../base/base_uses.f90"
34 
35  IMPLICIT NONE
36  PRIVATE
37 
38  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rt_hfx_utils'
39 
40  PUBLIC :: rtp_hfx_rebuild
41 
42 !***
43 CONTAINS
44 ! **************************************************************************************************
45 !> \brief rebuilds the structures of P and KS (imaginary) in case S changed
46 !> \param qs_env ...
47 !> \author Florian Schiffmann
48 ! **************************************************************************************************
49  SUBROUTINE rtp_hfx_rebuild(qs_env)
50  TYPE(qs_environment_type), POINTER :: qs_env
51 
52  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_aux_im, matrix_s_aux, &
53  rho_aux_ao_im
54  TYPE(dft_control_type), POINTER :: dft_control
55  TYPE(neighbor_list_set_p_type), DIMENSION(:), &
56  POINTER :: sab_aux
57  TYPE(qs_rho_type), POINTER :: rho_aux
58 
59  NULLIFY (dft_control)
60  NULLIFY (sab_aux, rho_aux, rho_aux_ao_im, matrix_ks_aux_im, matrix_s_aux)
61 
62  CALL get_qs_env(qs_env, &
63  dft_control=dft_control)
64 
65  IF (dft_control%do_admm) THEN
66  CALL get_admm_env(qs_env%admm_env, &
67  matrix_s_aux_fit=matrix_s_aux, &
68  sab_aux_fit=sab_aux, &
69  rho_aux_fit=rho_aux, &
70  matrix_ks_aux_fit_im=matrix_ks_aux_im)
71  CALL qs_rho_get(rho_aux, rho_ao_im=rho_aux_ao_im)
72  CALL rebuild_matrices(rho_aux_ao_im, matrix_ks_aux_im, sab_aux, matrix_s_aux, &
73  dft_control%nspins)
74  CALL set_admm_env(qs_env%admm_env, matrix_ks_aux_fit_im=matrix_ks_aux_im)
75  CALL qs_rho_set(rho_aux, rho_ao_im=rho_aux_ao_im)
76  END IF
77 
78  END SUBROUTINE rtp_hfx_rebuild
79 
80 ! **************************************************************************************************
81 !> \brief does the actual rebuilding of P and KS (imaginary) in case S changed
82 !> \param matrix_p ...
83 !> \param matrix_ks ...
84 !> \param sab_orb ...
85 !> \param matrix_s ...
86 !> \param nspins ...
87 !> \author Florian Schiffmann
88 ! **************************************************************************************************
89 
90  SUBROUTINE rebuild_matrices(matrix_p, matrix_ks, sab_orb, matrix_s, nspins)
91  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p, matrix_ks
92  TYPE(neighbor_list_set_p_type), DIMENSION(:), &
93  POINTER :: sab_orb
94  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
95  INTEGER, INTENT(in) :: nspins
96 
97  INTEGER :: i
98 
99  IF (ASSOCIATED(matrix_p)) THEN
100  CALL dbcsr_deallocate_matrix_set(matrix_p)
101  END IF
102  ! Create a new density matrix set
103  CALL dbcsr_allocate_matrix_set(matrix_p, nspins)
104  DO i = 1, nspins
105  ALLOCATE (matrix_p(i)%matrix)
106  CALL dbcsr_create(matrix=matrix_p(i)%matrix, template=matrix_s(1)%matrix, &
107  name="Imaginary density matrix", matrix_type=dbcsr_type_antisymmetric, nze=0)
108  CALL cp_dbcsr_alloc_block_from_nbl(matrix_p(i)%matrix, sab_orb)
109  CALL dbcsr_set(matrix_p(i)%matrix, 0.0_dp)
110  END DO
111 
112  IF (ASSOCIATED(matrix_ks)) THEN
113  CALL dbcsr_deallocate_matrix_set(matrix_ks)
114  END IF
115  ! Create a new density matrix set
116  CALL dbcsr_allocate_matrix_set(matrix_ks, nspins)
117  DO i = 1, nspins
118  ALLOCATE (matrix_ks(i)%matrix)
119  CALL dbcsr_create(matrix=matrix_ks(i)%matrix, template=matrix_s(1)%matrix, &
120  name="Imaginary Kohn-Sham matrix", matrix_type=dbcsr_type_antisymmetric, nze=0)
121  CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks(i)%matrix, sab_orb)
122  CALL dbcsr_set(matrix_ks(i)%matrix, 0.0_dp)
123  END DO
124 
125  END SUBROUTINE rebuild_matrices
126 
127 END MODULE rt_hfx_utils
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition: cp_dbcsr_operations.F:81
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition: cp_dbcsr_operations.F:89
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
admm_types::set_admm_env
subroutine, public set_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)
Set routine for the ADMM env.
Definition: admm_types.F:677
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_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition: cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition: cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition: cp_dbcsr_operations.F:18
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
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_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition: qs_neighbor_list_types.F:17
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_set
subroutine, public qs_rho_set(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)
...
Definition: qs_rho_types.F:308
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
rt_hfx_utils
Utility functions that are needed for RTP/EMD in combination with HF or hybrid functionals (needs to ...
Definition: rt_hfx_utils.F:15
rt_hfx_utils::rtp_hfx_rebuild
subroutine, public rtp_hfx_rebuild(qs_env)
rebuilds the structures of P and KS (imaginary) in case S changed
Definition: rt_hfx_utils.F:50