dd/d99/qs__matrix__w_8F_source.html

!--------------------------------------------------------------------------------------------------!

!   CP2K: A general program to perform molecular dynamics simulations                              !

!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !

!                                                                                                  !

!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !

!--------------------------------------------------------------------------------------------------!


! **************************************************************************************************

!> \brief Utility subroutine for qs energy calculation

!> \par History

!>      none

!> \author MK (29.10.2002)

! **************************************************************************************************

MODULE qs_matrix_w

   USE cp_control_types,                ONLY: dft_control_type

   USE cp_dbcsr_api,                    ONLY: dbcsr_p_type,&

                                              dbcsr_set

   USE cp_fm_struct,                    ONLY: cp_fm_struct_create,&

                                              cp_fm_struct_release,&

                                              cp_fm_struct_type

   USE cp_fm_types,                     ONLY: cp_fm_create,&

                                              cp_fm_release,&

                                              cp_fm_type

   USE kinds,                           ONLY: dp

   USE kpoint_methods,                  ONLY: kpoint_density_matrices,&

                                              kpoint_density_transform,&

                                              kpoint_ot_energy_weighted_matrices

   USE kpoint_types,                    ONLY: kpoint_type

   USE qs_density_matrices,             ONLY: calculate_w_matrix,&

                                              calculate_w_matrix_ot

   USE qs_environment_types,            ONLY: get_qs_env,&

                                              qs_environment_type

   USE qs_mo_types,                     ONLY: get_mo_set,&

                                              mo_set_type

   USE qs_neighbor_list_types,          ONLY: neighbor_list_set_p_type

   USE qs_rho_types,                    ONLY: qs_rho_get,&

                                              qs_rho_type

   USE scf_control_types,               ONLY: scf_control_type

#include "./base/base_uses.f90"


   IMPLICIT NONE


   PRIVATE


! *** Global parameters ***


   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_matrix_w'


   PUBLIC :: compute_matrix_w


CONTAINS


! **************************************************************************************************

!> \brief Refactoring of qs_energies_scf. Moves computation of matrix_w

!>        into separate subroutine

!> \param qs_env ...

!> \param calc_forces ...

!> \par History

!>      05.2013 created [Florian Schiffmann]

! **************************************************************************************************


   SUBROUTINE compute_matrix_w(qs_env, calc_forces)

      TYPE(qs_environment_type), POINTER                 :: qs_env

      LOGICAL, INTENT(IN)                                :: calc_forces


      CHARACTER(len=*), PARAMETER                        :: routinen = 'compute_matrix_w'


      INTEGER                                            :: handle, is, ispin, nao, nspin

      LOGICAL                                            :: do_kpoints, has_unit_metric

      TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: matrix_ks, matrix_s, matrix_w, &

                                                            mo_derivs, rho_ao

      TYPE(dft_control_type), POINTER                    :: dft_control

      TYPE(mo_set_type), DIMENSION(:), POINTER           :: mos

      TYPE(mo_set_type), POINTER                         :: mo_set

      TYPE(qs_rho_type), POINTER                         :: rho

      TYPE(scf_control_type), POINTER                    :: scf_control


      CALL timeset(routinen, handle)


      ! if calculate forces, time to compute the w matrix

      CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)


      IF (calc_forces .AND. .NOT. has_unit_metric) THEN

         CALL get_qs_env(qs_env, do_kpoints=do_kpoints)


         IF (do_kpoints) THEN

            block

               TYPE(cp_fm_type), DIMENSION(2)                   :: fmwork

               TYPE(cp_fm_struct_type), POINTER                   :: ao_ao_fmstruct

               TYPE(cp_fm_type), POINTER                          :: mo_coeff

               TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: matrix_ks_kp, matrix_s_kp, &

                                                                     matrix_w_kp

               TYPE(kpoint_type), POINTER                         :: kpoints

               TYPE(neighbor_list_set_p_type), DIMENSION(:), &

                  POINTER                                         :: sab_nl


               CALL get_qs_env(qs_env, &

                               matrix_w_kp=matrix_w_kp, &

                               matrix_ks_kp=matrix_ks_kp, &

                               matrix_s_kp=matrix_s_kp, &

                               sab_orb=sab_nl, &

                               mos=mos, &

                               kpoints=kpoints, &

                               scf_control=scf_control)


               CALL get_mo_set(mos(1), mo_coeff=mo_coeff, nao=nao)

               CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, nrow_global=nao, ncol_global=nao, &

                                        template_fmstruct=mo_coeff%matrix_struct)


               DO is = 1, SIZE(fmwork)

                  CALL cp_fm_create(fmwork(is), matrix_struct=ao_ao_fmstruct)

               END DO

               CALL cp_fm_struct_release(ao_ao_fmstruct)


               ! energy weighted density matrices in k-space

               IF (scf_control%use_ot) THEN

                  CALL kpoint_ot_energy_weighted_matrices(kpoints, matrix_ks_kp)

               ELSE

                  CALL kpoint_density_matrices(kpoints, energy_weighted=.true.)

               END IF

               ! energy weighted density matrices in real space

               CALL kpoint_density_transform(kpoints, matrix_w_kp, .true., &

                                             matrix_s_kp(1, 1)%matrix, sab_nl, fmwork)


               DO is = 1, SIZE(fmwork)

                  CALL cp_fm_release(fmwork(is))

               END DO


            END block

         ELSE


            NULLIFY (dft_control, rho_ao)

            CALL get_qs_env(qs_env, &

                            matrix_w=matrix_w, &

                            matrix_ks=matrix_ks, &

                            matrix_s=matrix_s, &

                            mo_derivs=mo_derivs, &

                            scf_control=scf_control, &

                            mos=mos, &

                            rho=rho, &

                            dft_control=dft_control)


            CALL qs_rho_get(rho, rho_ao=rho_ao)


            nspin = SIZE(mos)

            DO ispin = 1, nspin

               mo_set => mos(ispin)

               IF (dft_control%roks) THEN

                  IF (scf_control%use_ot) THEN

                     IF (ispin > 1) THEN

                        ! not very elegant, indeed ...

                        CALL dbcsr_set(matrix_w(ispin)%matrix, 0.0_dp)

                     ELSE

                        CALL calculate_w_matrix_ot(mo_set, mo_derivs(ispin)%matrix, &

                                                   matrix_w(ispin)%matrix, matrix_s(1)%matrix)

                     END IF

                  ELSE

                     CALL calculate_w_matrix(mo_set=mo_set, &

                                             matrix_ks=matrix_ks(ispin)%matrix, &

                                             matrix_p=rho_ao(ispin)%matrix, &

                                             matrix_w=matrix_w(ispin)%matrix)

                  END IF

               ELSE

                  IF (scf_control%use_ot) THEN

                     CALL calculate_w_matrix_ot(mo_set, mo_derivs(ispin)%matrix, &

                                                matrix_w(ispin)%matrix, matrix_s(1)%matrix)

                  ELSE

                     CALL calculate_w_matrix(mo_set, matrix_w(ispin)%matrix)

                  END IF

               END IF

            END DO


         END IF


      END IF


      CALL timestop(handle)


   END SUBROUTINE compute_matrix_w


END MODULE qs_matrix_w

cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88

qs_density_matrices::calculate_w_matrix
Definition qs_density_matrices.F:62

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_api
Definition cp_dbcsr_api.F:8

cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204

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:132

cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:355

cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15

cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165

kinds
Defines the basic variable types.
Definition kinds.F:23

kinds::dp
integer, parameter, public dp
Definition kinds.F:34

kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15

kpoint_methods::kpoint_ot_energy_weighted_matrices
subroutine, public kpoint_ot_energy_weighted_matrices(kpoint, matrix_ks)
Build energy-weighted density matrices for complex K-point OT. H(k) is transformed only while W(k) is...
Definition kpoint_methods.F:2038

kpoint_methods::kpoint_density_transform
subroutine, public kpoint_density_transform(kpoint, denmat, wtype, tempmat, sab_nl, fmwork, for_aux_fit, pmat_ext, overlap_rs)
generate real space density matrices in DBCSR format
Definition kpoint_methods.F:2364

kpoint_methods::kpoint_density_matrices
subroutine, public kpoint_density_matrices(kpoint, energy_weighted, for_aux_fit)
Calculate kpoint density matrices (rho(k), owned by kpoint groups).
Definition kpoint_methods.F:1908

kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15

qs_density_matrices
collects routines that calculate density matrices
Definition qs_density_matrices.F:14

qs_density_matrices::calculate_w_matrix_ot
subroutine, public calculate_w_matrix_ot(mo_set, mo_deriv, w_matrix, s_matrix)
Calculate the W matrix from the MO coefs, MO derivs could overwrite the mo_derivs for increased memor...
Definition qs_density_matrices.F:210

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, mimic, 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, sab_cneo, 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, matrix_vhxc, 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, xcint_weights, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:544

qs_matrix_w
Utility subroutine for qs energy calculation.
Definition qs_matrix_w.F:14

qs_matrix_w::compute_matrix_w
subroutine, public compute_matrix_w(qs_env, calc_forces)
Refactoring of qs_energies_scf. Moves computation of matrix_w into separate subroutine.
Definition qs_matrix_w.F:63

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:401

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_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

scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17

cp_control_types::dft_control_type
Definition cp_control_types.F:761

cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172

cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82

cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114

kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:188

qs_environment_types::qs_environment_type
Definition qs_environment_types.F:224

qs_mo_types::mo_set_type
Definition qs_mo_types.F:47

qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67

qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62

scf_control_types::scf_control_type
Definition scf_control_types.F:134