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admm_methods.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Contains ADMM methods which require molecular orbitals
!> \par History
!> 04.2008 created [Manuel Guidon]
!> 12.2019 Made GAPW compatible [A. Bussy]
!> \author Manuel Guidon
! **************************************************************************************************
MODULE admm_methods
USE admm_types, ONLY: admm_gapw_r3d_rs_type,&
admm_type,&
get_admm_env
USE atomic_kind_types, ONLY: atomic_kind_type
USE bibliography, ONLY: Merlot2014,&
cite_reference
USE cp_cfm_basic_linalg, ONLY: cp_cfm_scale,&
cp_cfm_scale_and_add,&
cp_cfm_scale_and_add_fm,&
cp_cfm_uplo_to_full
USE cp_cfm_cholesky, ONLY: cp_cfm_cholesky_decompose,&
cp_cfm_cholesky_invert
USE cp_cfm_types, ONLY: cp_cfm_create,&
cp_cfm_release,&
cp_cfm_to_fm,&
cp_cfm_type,&
cp_fm_to_cfm
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_api, ONLY: &
dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, &
dbcsr_dot, dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, &
dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, &
dbcsr_type_no_symmetry, dbcsr_type_symmetric
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
copy_fm_to_dbcsr,&
cp_dbcsr_plus_fm_fm_t,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
cp_fm_scale,&
cp_fm_scale_and_add,&
cp_fm_schur_product,&
cp_fm_uplo_to_full
USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose,&
cp_fm_cholesky_invert,&
cp_fm_cholesky_reduce,&
cp_fm_cholesky_restore
USE cp_fm_diag, ONLY: cp_fm_syevd
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
cp_fm_struct_type
USE cp_fm_types, ONLY: &
copy_info_type, cp_fm_cleanup_copy_general, cp_fm_create, cp_fm_finish_copy_general, &
cp_fm_get_info, cp_fm_release, cp_fm_set_all, cp_fm_set_element, cp_fm_start_copy_general, &
cp_fm_to_fm, cp_fm_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type,&
cp_to_string
USE cp_output_handling, ONLY: cp_p_file,&
cp_print_key_finished_output,&
cp_print_key_should_output,&
cp_print_key_unit_nr
USE input_constants, ONLY: do_admm_purify_cauchy,&
do_admm_purify_cauchy_subspace,&
do_admm_purify_mo_diag,&
do_admm_purify_mo_no_diag,&
do_admm_purify_none
USE input_section_types, ONLY: section_vals_type,&
section_vals_val_get
USE kinds, ONLY: default_string_length,&
dp
USE kpoint_methods, ONLY: kpoint_density_matrices,&
kpoint_density_transform,&
rskp_transform
USE kpoint_types, ONLY: get_kpoint_env,&
get_kpoint_info,&
kpoint_env_type,&
kpoint_type
USE mathconstants, ONLY: gaussi,&
z_one,&
z_zero
USE message_passing, ONLY: mp_para_env_type
USE parallel_gemm_api, ONLY: parallel_gemm
USE pw_types, ONLY: pw_c1d_gs_type,&
pw_r3d_rs_type
USE qs_collocate_density, ONLY: calculate_rho_elec
USE qs_energy_types, ONLY: qs_energy_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_force_types, ONLY: add_qs_force,&
qs_force_type
USE qs_gapw_densities, ONLY: prepare_gapw_den
USE qs_ks_atom, ONLY: update_ks_atom
USE qs_ks_types, ONLY: qs_ks_env_type
USE qs_local_rho_types, ONLY: local_rho_set_create,&
local_rho_set_release,&
local_rho_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_overlap, ONLY: build_overlap_force
USE qs_rho_atom_methods, ONLY: allocate_rho_atom_internals,&
calculate_rho_atom_coeff
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_set,&
qs_rho_type
USE qs_scf_types, ONLY: qs_scf_env_type
USE qs_vxc, ONLY: qs_vxc_create
USE qs_vxc_atom, ONLY: calculate_vxc_atom
USE task_list_types, ONLY: task_list_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: admm_mo_calc_rho_aux, &
admm_mo_calc_rho_aux_kp, &
admm_mo_merge_ks_matrix, &
admm_mo_merge_derivs, &
admm_aux_response_density, &
calc_mixed_overlap_force, &
scale_dm, &
admm_fit_mo_coeffs, &
admm_update_ks_atom, &
calc_admm_mo_derivatives, &
calc_admm_ovlp_forces, &
calc_admm_ovlp_forces_kp, &
admm_projection_derivative, &
kpoint_calc_admm_matrices
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'admm_methods'
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param qs_env ...
! **************************************************************************************************
SUBROUTINE admm_mo_calc_rho_aux(qs_env)
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(len=*), PARAMETER :: routineN = 'admm_mo_calc_rho_aux'
CHARACTER(LEN=default_string_length) :: basis_type
INTEGER :: handle, ispin
LOGICAL :: gapw, s_mstruct_changed
REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r_aux
TYPE(admm_type), POINTER :: admm_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_s_aux_fit, &
matrix_s_aux_fit_vs_orb, rho_ao, &
rho_ao_aux
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_aux_fit
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_aux
TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r_aux
TYPE(qs_ks_env_type), POINTER :: ks_env
TYPE(qs_rho_type), POINTER :: rho, rho_aux_fit
TYPE(task_list_type), POINTER :: task_list
CALL timeset(routineN, handle)
NULLIFY (ks_env, admm_env, mos, mos_aux_fit, matrix_s_aux_fit, &
matrix_s_aux_fit_vs_orb, matrix_s, rho, rho_aux_fit, para_env)
NULLIFY (rho_g_aux, rho_r_aux, rho_ao, rho_ao_aux, tot_rho_r_aux, task_list)
CALL get_qs_env(qs_env, &
ks_env=ks_env, &
admm_env=admm_env, &
dft_control=dft_control, &
mos=mos, &
matrix_s=matrix_s, &
para_env=para_env, &
s_mstruct_changed=s_mstruct_changed, &
rho=rho)
CALL get_admm_env(admm_env, mos_aux_fit=mos_aux_fit, matrix_s_aux_fit=matrix_s_aux_fit, &
matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, rho_aux_fit=rho_aux_fit)
CALL qs_rho_get(rho, rho_ao=rho_ao)
CALL qs_rho_get(rho_aux_fit, &
rho_ao=rho_ao_aux, &
rho_g=rho_g_aux, &
rho_r=rho_r_aux, &
tot_rho_r=tot_rho_r_aux)
gapw = admm_env%do_gapw
! convert mos from full to dbcsr matrices
DO ispin = 1, dft_control%nspins
IF (mos(ispin)%use_mo_coeff_b) THEN
CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, mos(ispin)%mo_coeff)
END IF
END DO
! fit mo coeffcients
CALL admm_fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, &
mos, mos_aux_fit, s_mstruct_changed)
DO ispin = 1, dft_control%nspins
IF (admm_env%block_dm) THEN
CALL blockify_density_matrix(admm_env, &
density_matrix=rho_ao(ispin)%matrix, &
density_matrix_aux=rho_ao_aux(ispin)%matrix, &
ispin=ispin, &
nspins=dft_control%nspins)
ELSE
! Here, the auxiliary DM gets calculated and is written into rho_aux_fit%...
CALL calculate_dm_mo_no_diag(admm_env, &
mo_set=mos(ispin), &
overlap_matrix=matrix_s_aux_fit(1)%matrix, &
density_matrix=rho_ao_aux(ispin)%matrix, &
overlap_matrix_large=matrix_s(1)%matrix, &
density_matrix_large=rho_ao(ispin)%matrix, &
ispin=ispin)
END IF
IF (admm_env%purification_method == do_admm_purify_cauchy) &
CALL purify_dm_cauchy(admm_env, &
mo_set=mos_aux_fit(ispin), &
density_matrix=rho_ao_aux(ispin)%matrix, &
ispin=ispin, &
blocked=admm_env%block_dm)
!GPW is the default, PW density is computed using the AUX_FIT basis and task_list
!If GAPW, the we use the AUX_FIT_SOFT basis and task list
basis_type = "AUX_FIT"
task_list => admm_env%task_list_aux_fit
IF (gapw) THEN
basis_type = "AUX_FIT_SOFT"
task_list => admm_env%admm_gapw_env%task_list
END IF
CALL calculate_rho_elec(ks_env=ks_env, &
matrix_p=rho_ao_aux(ispin)%matrix, &
rho=rho_r_aux(ispin), &
rho_gspace=rho_g_aux(ispin), &
total_rho=tot_rho_r_aux(ispin), &
soft_valid=.FALSE., &
basis_type=basis_type, &
task_list_external=task_list)
END DO
!If GAPW, also need to prepare the atomic densities
IF (gapw) THEN
CALL calculate_rho_atom_coeff(qs_env, rho_ao_aux, &
rho_atom_set=admm_env%admm_gapw_env%local_rho_set%rho_atom_set, &
qs_kind_set=admm_env%admm_gapw_env%admm_kind_set, &
oce=admm_env%admm_gapw_env%oce, sab=admm_env%sab_aux_fit, para_env=para_env)
CALL prepare_gapw_den(qs_env, local_rho_set=admm_env%admm_gapw_env%local_rho_set, &
do_rho0=.FALSE., kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
END IF
IF (dft_control%nspins == 1) THEN
admm_env%gsi(3) = admm_env%gsi(1)
ELSE
admm_env%gsi(3) = (admm_env%gsi(1) + admm_env%gsi(2))/2.0_dp
END IF
CALL qs_rho_set(rho_aux_fit, rho_r_valid=.TRUE., rho_g_valid=.TRUE.)
CALL timestop(handle)
END SUBROUTINE admm_mo_calc_rho_aux
! **************************************************************************************************
!> \brief ...
!> \param qs_env ...
! **************************************************************************************************
SUBROUTINE admm_mo_calc_rho_aux_kp(qs_env)
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(len=*), PARAMETER :: routineN = 'admm_mo_calc_rho_aux_kp'
CHARACTER(LEN=default_string_length) :: basis_type
INTEGER :: handle, i, igroup, ik, ikp, img, indx, &
ispin, kplocal, nao_aux_fit, nao_orb, &
natom, nkp, nkp_groups, nmo, nspins
INTEGER, DIMENSION(2) :: kp_range
INTEGER, DIMENSION(:, :), POINTER :: kp_dist
INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
LOGICAL :: gapw, my_kpgrp, pmat_from_rs, &
use_real_wfn
REAL(dp) :: maxval_mos, nelec_aux(2), nelec_orb(2), &
tmp
REAL(KIND=dp), DIMENSION(:), POINTER :: occ_num, occ_num_aux, tot_rho_r_aux
REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp
TYPE(admm_type), POINTER :: admm_env
TYPE(copy_info_type), ALLOCATABLE, DIMENSION(:, :) :: info
TYPE(cp_cfm_type) :: cA, cmo_coeff, cmo_coeff_aux_fit, &
cpmatrix, cwork_aux_aux, cwork_aux_orb
TYPE(cp_fm_struct_type), POINTER :: mo_struct, mo_struct_aux_fit, &
struct_aux_aux, struct_aux_orb, &
struct_orb_orb
TYPE(cp_fm_type) :: fmdummy, work_aux_orb, work_orb_orb, &
work_orb_orb2
TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s, matrix_s_aux_fit, rho_ao_aux, &
rho_ao_orb
TYPE(dbcsr_type) :: pmatrix_tmp
TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: pmatrix
TYPE(dft_control_type), POINTER :: dft_control
TYPE(kpoint_env_type), POINTER :: kp
TYPE(kpoint_type), POINTER :: kpoints
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_aux_fit
TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_aux_fit_kp, mos_kp
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_aux_fit, sab_kp
TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_aux
TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r_aux
TYPE(qs_ks_env_type), POINTER :: ks_env
TYPE(qs_rho_type), POINTER :: rho_aux_fit, rho_orb
TYPE(qs_scf_env_type), POINTER :: scf_env
TYPE(task_list_type), POINTER :: task_list
CALL timeset(routineN, handle)
NULLIFY (ks_env, admm_env, mos, mos_aux_fit, matrix_s, rho_orb, &
matrix_s_aux_fit, rho_aux_fit, rho_ao_orb, &
para_env, rho_g_aux, rho_r_aux, rho_ao_aux, tot_rho_r_aux, &
kpoints, sab_aux_fit, sab_kp, kp, &
struct_orb_orb, struct_aux_orb, struct_aux_aux, mo_struct, mo_struct_aux_fit)
CALL get_qs_env(qs_env, &
ks_env=ks_env, &
admm_env=admm_env, &
dft_control=dft_control, &
kpoints=kpoints, &
natom=natom, &
scf_env=scf_env, &
matrix_s_kp=matrix_s, &
rho=rho_orb)
CALL get_admm_env(admm_env, &
rho_aux_fit=rho_aux_fit, &
matrix_s_aux_fit_kp=matrix_s_aux_fit, &
sab_aux_fit=sab_aux_fit)
gapw = admm_env%do_gapw
CALL qs_rho_get(rho_aux_fit, &
rho_ao_kp=rho_ao_aux, &
rho_g=rho_g_aux, &
rho_r=rho_r_aux, &
tot_rho_r=tot_rho_r_aux)
CALL qs_rho_get(rho_orb, rho_ao_kp=rho_ao_orb)
CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, use_real_wfn=use_real_wfn, kp_range=kp_range, &
nkp_groups=nkp_groups, kp_dist=kp_dist, &
cell_to_index=cell_to_index, sab_nl=sab_kp)
! the temporary DBCSR matrices for the rskp_transform we have to manually allocate
! index 1 => real, index 2 => imaginary
ALLOCATE (pmatrix(2))
CALL dbcsr_create(pmatrix(1), template=matrix_s(1, 1)%matrix, &
matrix_type=dbcsr_type_symmetric)
CALL dbcsr_create(pmatrix(2), template=matrix_s(1, 1)%matrix, &
matrix_type=dbcsr_type_antisymmetric)
CALL dbcsr_create(pmatrix_tmp, template=matrix_s(1, 1)%matrix, &
matrix_type=dbcsr_type_no_symmetry)
CALL cp_dbcsr_alloc_block_from_nbl(pmatrix(1), sab_kp)
CALL cp_dbcsr_alloc_block_from_nbl(pmatrix(2), sab_kp)
nao_aux_fit = admm_env%nao_aux_fit
nao_orb = admm_env%nao_orb
nspins = dft_control%nspins
!Create fm and cfm work matrices, for each KP subgroup
CALL cp_fm_struct_create(struct_orb_orb, context=kpoints%blacs_env, para_env=kpoints%para_env_kp, &
nrow_global=nao_orb, ncol_global=nao_orb)
CALL cp_fm_create(work_orb_orb, struct_orb_orb)
CALL cp_fm_create(work_orb_orb2, struct_orb_orb)
CALL cp_fm_struct_create(struct_aux_aux, context=kpoints%blacs_env, para_env=kpoints%para_env_kp, &
nrow_global=nao_aux_fit, ncol_global=nao_aux_fit)
CALL cp_fm_struct_create(struct_aux_orb, context=kpoints%blacs_env, para_env=kpoints%para_env_kp, &
nrow_global=nao_aux_fit, ncol_global=nao_orb)
CALL cp_fm_create(work_aux_orb, struct_orb_orb)
IF (.NOT. use_real_wfn) THEN
CALL cp_cfm_create(cpmatrix, struct_orb_orb)
CALL cp_cfm_create(cwork_aux_aux, struct_aux_aux)
CALL cp_cfm_create(cA, struct_aux_orb)
CALL cp_cfm_create(cwork_aux_orb, struct_aux_orb)
CALL get_kpoint_env(kpoints%kp_env(1)%kpoint_env, mos=mos_kp)
mos => mos_kp(1, :)
CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
CALL cp_fm_get_info(mo_coeff, matrix_struct=mo_struct)
CALL cp_cfm_create(cmo_coeff, mo_struct)
CALL get_kpoint_env(kpoints%kp_aux_env(1)%kpoint_env, mos=mos_aux_fit_kp)
mos => mos_aux_fit_kp(1, :)
CALL get_mo_set(mos(1), mo_coeff=mo_coeff_aux_fit)
CALL cp_fm_get_info(mo_coeff_aux_fit, matrix_struct=mo_struct_aux_fit)
CALL cp_cfm_create(cmo_coeff_aux_fit, mo_struct_aux_fit)
END IF
CALL cp_fm_struct_release(struct_orb_orb)
CALL cp_fm_struct_release(struct_aux_aux)
CALL cp_fm_struct_release(struct_aux_orb)
para_env => kpoints%blacs_env_all%para_env
kplocal = kp_range(2) - kp_range(1) + 1
!We querry the maximum absolute value of the KP MOs to see if they are populated at all. If not, we
!need to get the KP Pmat from the RS ones (happens at first SCF step, for example)
maxval_mos = 0.0_dp
indx = 0
DO ikp = 1, kplocal
DO ispin = 1, nspins
DO igroup = 1, nkp_groups
! number of current kpoint
ik = kp_dist(1, igroup) + ikp - 1
my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
indx = indx + 1
CALL get_kpoint_env(kpoints%kp_env(ikp)%kpoint_env, mos=mos_kp)
mos => mos_kp(1, :)
CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
maxval_mos = MAX(maxval_mos, MAXVAL(ABS(mo_coeff%local_data)))
IF (.NOT. use_real_wfn) THEN
mos => mos_kp(2, :)
CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
maxval_mos = MAX(maxval_mos, MAXVAL(ABS(mo_coeff%local_data)))
END IF
END DO
END DO
END DO
CALL para_env%sum(maxval_mos) !I think para_env is the global one
pmat_from_rs = .FALSE.
IF (maxval_mos < EPSILON(0.0_dp)) pmat_from_rs = .TRUE.
!TODO: issue a warning when doing ADMM with ATOMIC guess. If small number of K-points => leads to bad things
ALLOCATE (info(kplocal*nspins*nkp_groups, 2))
!Start communication: only P matrix, and only if required
indx = 0
IF (pmat_from_rs) THEN
DO ikp = 1, kplocal
DO ispin = 1, nspins
DO igroup = 1, nkp_groups
! number of current kpoint
ik = kp_dist(1, igroup) + ikp - 1
my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
indx = indx + 1
! FT of matrices P if required, then transfer to FM type
IF (use_real_wfn) THEN
CALL dbcsr_set(pmatrix(1), 0.0_dp)
CALL rskp_transform(rmatrix=pmatrix(1), rsmat=rho_ao_orb, ispin=ispin, &
xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_kp)
CALL dbcsr_desymmetrize(pmatrix(1), pmatrix_tmp)
CALL copy_dbcsr_to_fm(pmatrix_tmp, admm_env%work_orb_orb)
ELSE
CALL dbcsr_set(pmatrix(1), 0.0_dp)
CALL dbcsr_set(pmatrix(2), 0.0_dp)
CALL rskp_transform(rmatrix=pmatrix(1), cmatrix=pmatrix(2), rsmat=rho_ao_orb, ispin=ispin, &
xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_kp)
CALL dbcsr_desymmetrize(pmatrix(1), pmatrix_tmp)
CALL copy_dbcsr_to_fm(pmatrix_tmp, admm_env%work_orb_orb)
CALL dbcsr_desymmetrize(pmatrix(2), pmatrix_tmp)
CALL copy_dbcsr_to_fm(pmatrix_tmp, admm_env%work_orb_orb2)
END IF
IF (my_kpgrp) THEN
CALL cp_fm_start_copy_general(admm_env%work_orb_orb, work_orb_orb, para_env, info(indx, 1))
IF (.NOT. use_real_wfn) THEN
CALL cp_fm_start_copy_general(admm_env%work_orb_orb2, work_orb_orb2, para_env, info(indx, 2))
END IF
ELSE
CALL cp_fm_start_copy_general(admm_env%work_orb_orb, fmdummy, para_env, info(indx, 1))
IF (.NOT. use_real_wfn) THEN
CALL cp_fm_start_copy_general(admm_env%work_orb_orb2, fmdummy, para_env, info(indx, 2))
END IF
END IF !my_kpgrp
END DO
END DO
END DO
END IF !pmat_from_rs
indx = 0
DO ikp = 1, kplocal
DO ispin = 1, nspins
DO igroup = 1, nkp_groups
! number of current kpoint
ik = kp_dist(1, igroup) + ikp - 1
my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
indx = indx + 1
IF (my_kpgrp .AND. pmat_from_rs) THEN
CALL cp_fm_finish_copy_general(work_orb_orb, info(indx, 1))
IF (.NOT. use_real_wfn) THEN
CALL cp_fm_finish_copy_general(work_orb_orb2, info(indx, 2))
CALL cp_fm_to_cfm(work_orb_orb, work_orb_orb2, cpmatrix)
END IF
END IF
END DO
IF (use_real_wfn) THEN
nmo = admm_env%nmo(ispin)
!! Each kpoint group has now information on a kpoint for which to calculate the MOS_aux
CALL get_kpoint_env(kpoints%kp_env(ikp)%kpoint_env, mos=mos_kp)
CALL get_kpoint_env(kpoints%kp_aux_env(ikp)%kpoint_env, mos=mos_aux_fit_kp)
mos => mos_kp(1, :)
mos_aux_fit => mos_aux_fit_kp(1, :)
CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, occupation_numbers=occ_num)
CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit, &
occupation_numbers=occ_num_aux)
kp => kpoints%kp_aux_env(ikp)%kpoint_env
CALL parallel_gemm('N', 'N', nao_aux_fit, nmo, nao_orb, 1.0_dp, kp%amat(1, 1), &
mo_coeff, 0.0_dp, mo_coeff_aux_fit)
occ_num_aux(1:nmo) = occ_num(1:nmo)
IF (pmat_from_rs) THEN
!We project on the AUX basis: P_aux = A * P *A^T
CALL parallel_gemm('N', 'N', nao_aux_fit, nao_orb, nao_orb, 1.0_dp, kp%amat(1, 1), &
work_orb_orb, 0.0_dp, work_aux_orb)
CALL parallel_gemm('N', 'T', nao_aux_fit, nao_aux_fit, nao_orb, 1.0_dp, work_aux_orb, &
kp%amat(1, 1), 0.0_dp, kpoints%kp_aux_env(ikp)%kpoint_env%pmat(1, ispin))
END IF
ELSE !complex wfn
!construct the ORB MOs in complex format
nmo = admm_env%nmo(ispin)
CALL get_kpoint_env(kpoints%kp_env(ikp)%kpoint_env, mos=mos_kp)
mos => mos_kp(1, :) !real
CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
CALL cp_cfm_scale_and_add_fm(z_zero, cmo_coeff, z_one, mo_coeff)
mos => mos_kp(2, :) !complex
CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
CALL cp_cfm_scale_and_add_fm(z_one, cmo_coeff, gaussi, mo_coeff)
!project
kp => kpoints%kp_aux_env(ikp)%kpoint_env
CALL cp_fm_to_cfm(kp%amat(1, 1), kp%amat(2, 1), cA)
CALL parallel_gemm('N', 'N', nao_aux_fit, nmo, nao_orb, &
z_one, cA, cmo_coeff, z_zero, cmo_coeff_aux_fit)
!write result back to KP MOs
CALL get_kpoint_env(kpoints%kp_aux_env(ikp)%kpoint_env, mos=mos_aux_fit_kp)
mos_aux_fit => mos_aux_fit_kp(1, :)
CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit)
CALL cp_cfm_to_fm(cmo_coeff_aux_fit, mtargetr=mo_coeff_aux_fit)
mos_aux_fit => mos_aux_fit_kp(2, :)
CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit)
CALL cp_cfm_to_fm(cmo_coeff_aux_fit, mtargeti=mo_coeff_aux_fit)
DO i = 1, 2
mos => mos_kp(i, :)
CALL get_mo_set(mos(ispin), occupation_numbers=occ_num)
mos_aux_fit => mos_aux_fit_kp(i, :)
CALL get_mo_set(mos_aux_fit(ispin), occupation_numbers=occ_num_aux)
occ_num_aux(:) = occ_num(:)
END DO
IF (pmat_from_rs) THEN
CALL parallel_gemm('N', 'N', nao_aux_fit, nao_orb, nao_orb, z_one, cA, &
cpmatrix, z_zero, cwork_aux_orb)
CALL parallel_gemm('N', 'C', nao_aux_fit, nao_aux_fit, nao_orb, z_one, cwork_aux_orb, &
cA, z_zero, cwork_aux_aux)
CALL cp_cfm_to_fm(cwork_aux_aux, mtargetr=kpoints%kp_aux_env(ikp)%kpoint_env%pmat(1, ispin), &
mtargeti=kpoints%kp_aux_env(ikp)%kpoint_env%pmat(2, ispin))
END IF
END IF
END DO
END DO
!Clean-up communication
IF (pmat_from_rs) THEN
indx = 0
DO ikp = 1, kplocal
DO ispin = 1, nspins
DO igroup = 1, nkp_groups
! number of current kpoint
ik = kp_dist(1, igroup) + ikp - 1
my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
indx = indx + 1
CALL cp_fm_cleanup_copy_general(info(indx, 1))
IF (.NOT. use_real_wfn) CALL cp_fm_cleanup_copy_general(info(indx, 2))
END DO
END DO
END DO
END IF
DEALLOCATE (info)
CALL dbcsr_release(pmatrix(1))
CALL dbcsr_release(pmatrix(2))
CALL dbcsr_release(pmatrix_tmp)
CALL cp_fm_release(work_orb_orb)
CALL cp_fm_release(work_orb_orb2)
CALL cp_fm_release(work_aux_orb)
IF (.NOT. use_real_wfn) THEN
CALL cp_cfm_release(cpmatrix)
CALL cp_cfm_release(cwork_aux_aux)
CALL cp_cfm_release(cwork_aux_orb)
CALL cp_cfm_release(cA)
CALL cp_cfm_release(cmo_coeff)
CALL cp_cfm_release(cmo_coeff_aux_fit)
END IF
IF (.NOT. pmat_from_rs) CALL kpoint_density_matrices(kpoints, for_aux_fit=.TRUE.)
CALL kpoint_density_transform(kpoints, rho_ao_aux, .FALSE., &
matrix_s_aux_fit(1, 1)%matrix, sab_aux_fit, &
admm_env%scf_work_aux_fit, for_aux_fit=.TRUE.)
!ADMMQ, ADMMP, ADMMS
IF (admm_env%do_admmq .OR. admm_env%do_admmp .OR. admm_env%do_admms) THEN
CALL cite_reference(Merlot2014)
nelec_orb = 0.0_dp
nelec_aux = 0.0_dp
admm_env%n_large_basis = 0.0_dp
!Note: we can take the trace of the symmetric-typed matrices as P_mu^0,nu^b = P_nu^0,mu^-b
! and because of the sum over all images, all atomic blocks are accounted for
DO img = 1, dft_control%nimages
DO ispin = 1, dft_control%nspins
CALL dbcsr_dot(rho_ao_orb(ispin, img)%matrix, matrix_s(1, img)%matrix, tmp)
nelec_orb(ispin) = nelec_orb(ispin) + tmp
CALL dbcsr_dot(rho_ao_aux(ispin, img)%matrix, matrix_s_aux_fit(1, img)%matrix, tmp)
nelec_aux(ispin) = nelec_aux(ispin) + tmp
END DO
END DO
DO ispin = 1, dft_control%nspins
admm_env%n_large_basis(ispin) = nelec_orb(ispin)
admm_env%gsi(ispin) = nelec_orb(ispin)/nelec_aux(ispin)
END DO
IF (admm_env%charge_constrain) THEN
DO img = 1, dft_control%nimages
DO ispin = 1, dft_control%nspins
CALL dbcsr_scale(rho_ao_aux(ispin, img)%matrix, admm_env%gsi(ispin))
END DO
END DO
END IF
IF (dft_control%nspins == 1) THEN
admm_env%gsi(3) = admm_env%gsi(1)
ELSE
admm_env%gsi(3) = (admm_env%gsi(1) + admm_env%gsi(2))/2.0_dp
END IF
END IF
basis_type = "AUX_FIT"
task_list => admm_env%task_list_aux_fit
IF (gapw) THEN
basis_type = "AUX_FIT_SOFT"
task_list => admm_env%admm_gapw_env%task_list
END IF
DO ispin = 1, nspins
rho_ao => rho_ao_aux(ispin, :)
CALL calculate_rho_elec(ks_env=ks_env, &
matrix_p_kp=rho_ao, &
rho=rho_r_aux(ispin), &
rho_gspace=rho_g_aux(ispin), &
total_rho=tot_rho_r_aux(ispin), &
soft_valid=.FALSE., &
basis_type=basis_type, &
task_list_external=task_list)
END DO
IF (gapw) THEN
CALL calculate_rho_atom_coeff(qs_env, rho_ao_aux, &
rho_atom_set=admm_env%admm_gapw_env%local_rho_set%rho_atom_set, &
qs_kind_set=admm_env%admm_gapw_env%admm_kind_set, &
oce=admm_env%admm_gapw_env%oce, &
sab=admm_env%sab_aux_fit, para_env=para_env)
CALL prepare_gapw_den(qs_env, local_rho_set=admm_env%admm_gapw_env%local_rho_set, &
do_rho0=.FALSE., kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
END IF
CALL qs_rho_set(rho_aux_fit, rho_r_valid=.TRUE., rho_g_valid=.TRUE.)
CALL timestop(handle)
END SUBROUTINE admm_mo_calc_rho_aux_kp
! **************************************************************************************************
!> \brief Adds the GAPW exchange contribution to the aux_fit ks matrices
!> \param qs_env ...
!> \param calculate_forces ...
! **************************************************************************************************
SUBROUTINE admm_update_ks_atom(qs_env, calculate_forces)
TYPE(qs_environment_type), POINTER :: qs_env
LOGICAL, INTENT(IN) :: calculate_forces
CHARACTER(len=*), PARAMETER :: routineN = 'admm_update_ks_atom'
INTEGER :: handle, img, ispin
REAL(dp) :: force_fac(2)
TYPE(admm_type), POINTER :: admm_env
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_aux_fit, &
matrix_ks_aux_fit_dft, &
matrix_ks_aux_fit_hfx, rho_ao_aux
TYPE(dft_control_type), POINTER :: dft_control
TYPE(qs_rho_type), POINTER :: rho_aux_fit
NULLIFY (matrix_ks_aux_fit, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, rho_ao_aux, rho_aux_fit)
NULLIFY (admm_env, dft_control)
CALL timeset(routineN, handle)
CALL get_qs_env(qs_env, admm_env=admm_env, dft_control=dft_control)
CALL get_admm_env(admm_env, rho_aux_fit=rho_aux_fit, matrix_ks_aux_fit_kp=matrix_ks_aux_fit, &
matrix_ks_aux_fit_dft_kp=matrix_ks_aux_fit_dft, &
matrix_ks_aux_fit_hfx_kp=matrix_ks_aux_fit_hfx)
CALL qs_rho_get(rho_aux_fit, rho_ao_kp=rho_ao_aux)
!In case of ADMMS or ADMMP, need to scale the forces stemming from DFT exchagne correction
force_fac = 1.0_dp
IF (admm_env%do_admms) THEN
DO ispin = 1, dft_control%nspins
force_fac(ispin) = admm_env%gsi(ispin)**(2.0_dp/3.0_dp)
END DO
ELSE IF (admm_env%do_admmp) THEN
DO ispin = 1, dft_control%nspins
force_fac(ispin) = admm_env%gsi(ispin)**2
END DO
END IF
CALL update_ks_atom(qs_env, matrix_ks_aux_fit, rho_ao_aux, calculate_forces, tddft=.FALSE., &
rho_atom_external=admm_env%admm_gapw_env%local_rho_set%rho_atom_set, &
kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
oce_external=admm_env%admm_gapw_env%oce, &
sab_external=admm_env%sab_aux_fit, fscale=force_fac)
!Following the logic of sum_up_and_integrate to recover the pure DFT exchange contribution
DO img = 1, dft_control%nimages
DO ispin = 1, dft_control%nspins
CALL dbcsr_add(matrix_ks_aux_fit_dft(ispin, img)%matrix, matrix_ks_aux_fit(ispin, img)%matrix, &
0.0_dp, -1.0_dp)
CALL dbcsr_add(matrix_ks_aux_fit_dft(ispin, img)%matrix, matrix_ks_aux_fit_hfx(ispin, img)%matrix, &
1.0_dp, 1.0_dp)
END DO
END DO
CALL timestop(handle)
END SUBROUTINE admm_update_ks_atom
! **************************************************************************************************
!> \brief ...
!> \param qs_env ...
! **************************************************************************************************
SUBROUTINE admm_mo_merge_ks_matrix(qs_env)
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'admm_mo_merge_ks_matrix'
INTEGER :: handle
TYPE(admm_type), POINTER :: admm_env
TYPE(dft_control_type), POINTER :: dft_control
CALL timeset(routineN, handle)
NULLIFY (admm_env)
CALL get_qs_env(qs_env, admm_env=admm_env, dft_control=dft_control)
SELECT CASE (admm_env%purification_method)
CASE (do_admm_purify_cauchy)
CALL merge_ks_matrix_cauchy(qs_env)
CASE (do_admm_purify_cauchy_subspace)
CALL merge_ks_matrix_cauchy_subspace(qs_env)
CASE (do_admm_purify_none)
IF (dft_control%nimages > 1) THEN
CALL merge_ks_matrix_none_kp(qs_env)
ELSE
CALL merge_ks_matrix_none(qs_env)
END IF
CASE (do_admm_purify_mo_diag, do_admm_purify_mo_no_diag)
!do nothing
CASE DEFAULT
CPABORT("admm_mo_merge_ks_matrix: unknown purification method")
END SELECT
CALL timestop(handle)
END SUBROUTINE admm_mo_merge_ks_matrix
! **************************************************************************************************
!> \brief ...
!> \param ispin ...
!> \param admm_env ...
!> \param mo_set ...
!> \param mo_coeff ...
!> \param mo_coeff_aux_fit ...
!> \param mo_derivs ...
!> \param mo_derivs_aux_fit ...
!> \param matrix_ks_aux_fit ...
! **************************************************************************************************
SUBROUTINE admm_mo_merge_derivs(ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_fit, mo_derivs, &
mo_derivs_aux_fit, matrix_ks_aux_fit)
INTEGER, INTENT(IN) :: ispin
TYPE(admm_type), POINTER :: admm_env
TYPE(mo_set_type), INTENT(IN) :: mo_set
TYPE(cp_fm_type), INTENT(IN) :: mo_coeff, mo_coeff_aux_fit
TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: mo_derivs, mo_derivs_aux_fit
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_aux_fit
CHARACTER(LEN=*), PARAMETER :: routineN = 'admm_mo_merge_derivs'
INTEGER :: handle
CALL timeset(routineN, handle)
SELECT CASE (admm_env%purification_method)
CASE (do_admm_purify_mo_diag)
CALL merge_mo_derivs_diag(ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_fit, &
mo_derivs, mo_derivs_aux_fit, matrix_ks_aux_fit)
CASE (do_admm_purify_mo_no_diag)
CALL merge_mo_derivs_no_diag(ispin, admm_env, mo_set, mo_derivs, matrix_ks_aux_fit)
CASE (do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace)
!do nothing
CASE DEFAULT
CPABORT("admm_mo_merge_derivs: unknown purification method")
END SELECT
CALL timestop(handle)
END SUBROUTINE admm_mo_merge_derivs
! **************************************************************************************************
!> \brief ...
!> \param admm_env ...
!> \param matrix_s_aux_fit ...
!> \param matrix_s_mixed ...
!> \param mos ...
!> \param mos_aux_fit ...
!> \param geometry_did_change ...
! **************************************************************************************************
SUBROUTINE admm_fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_mixed, &
mos, mos_aux_fit, geometry_did_change)
TYPE(admm_type), POINTER :: admm_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, matrix_s_mixed
TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos, mos_aux_fit
LOGICAL, INTENT(IN) :: geometry_did_change
CHARACTER(LEN=*), PARAMETER :: routineN = 'admm_fit_mo_coeffs'
INTEGER :: handle
CALL timeset(routineN, handle)
IF (geometry_did_change) THEN
CALL fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_mixed)
END IF
SELECT CASE (admm_env%purification_method)
CASE (do_admm_purify_mo_no_diag, do_admm_purify_cauchy_subspace)
CALL purify_mo_cholesky(admm_env, mos, mos_aux_fit)
CASE (do_admm_purify_mo_diag)
CALL purify_mo_diag(admm_env, mos, mos_aux_fit)
CASE DEFAULT
CALL purify_mo_none(admm_env, mos, mos_aux_fit)
END SELECT
CALL timestop(handle)
END SUBROUTINE admm_fit_mo_coeffs
! **************************************************************************************************
!> \brief Calculate S^-1, Q, B full-matrices given sparse S_tilde and Q
!> \param admm_env ...
!> \param matrix_s_aux_fit ...
!> \param matrix_s_mixed ...
! **************************************************************************************************
SUBROUTINE fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_mixed)
TYPE(admm_type), POINTER :: admm_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, matrix_s_mixed
CHARACTER(LEN=*), PARAMETER :: routineN = 'fit_mo_coeffs'
INTEGER :: handle, iatom, jatom, nao_aux_fit, &
nao_orb
REAL(dp), DIMENSION(:, :), POINTER :: sparse_block
TYPE(dbcsr_iterator_type) :: iter
TYPE(dbcsr_type), POINTER :: matrix_s_tilde
CALL timeset(routineN, handle)
nao_aux_fit = admm_env%nao_aux_fit
nao_orb = admm_env%nao_orb
! *** This part only depends on overlap matrices ==> needs only to be calculated if the geometry changed
IF (.NOT. admm_env%block_fit) THEN
CALL copy_dbcsr_to_fm(matrix_s_aux_fit(1)%matrix, admm_env%S_inv)
ELSE
NULLIFY (matrix_s_tilde)
ALLOCATE (matrix_s_tilde)
CALL dbcsr_create(matrix_s_tilde, template=matrix_s_aux_fit(1)%matrix, &
name='MATRIX s_tilde', &
matrix_type=dbcsr_type_symmetric)
CALL dbcsr_copy(matrix_s_tilde, matrix_s_aux_fit(1)%matrix)
CALL dbcsr_iterator_start(iter, matrix_s_tilde)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, iatom, jatom, sparse_block)
IF (admm_env%block_map(iatom, jatom) == 0) THEN
sparse_block = 0.0_dp
END IF
END DO
CALL dbcsr_iterator_stop(iter)
CALL copy_dbcsr_to_fm(matrix_s_tilde, admm_env%S_inv)
CALL dbcsr_deallocate_matrix(matrix_s_tilde)
END IF
CALL cp_fm_uplo_to_full(admm_env%S_inv, admm_env%work_aux_aux)
CALL cp_fm_to_fm(admm_env%S_inv, admm_env%S)
CALL copy_dbcsr_to_fm(matrix_s_mixed(1)%matrix, admm_env%Q)
!! Calculate S'_inverse
CALL cp_fm_cholesky_decompose(admm_env%S_inv)
CALL cp_fm_cholesky_invert(admm_env%S_inv)
!! Symmetrize the guy
CALL cp_fm_uplo_to_full(admm_env%S_inv, admm_env%work_aux_aux)
!! Calculate A=S'^(-1)*Q
IF (admm_env%block_fit) THEN
CALL cp_fm_set_all(admm_env%A, 0.0_dp, 1.0_dp)
ELSE
CALL parallel_gemm('N', 'N', nao_aux_fit, nao_orb, nao_aux_fit, &
1.0_dp, admm_env%S_inv, admm_env%Q, 0.0_dp, &
admm_env%A)
! this multiplication is apparent not need for purify_none
!! B=Q^(T)*A
CALL parallel_gemm('T', 'N', nao_orb, nao_orb, nao_aux_fit, &
1.0_dp, admm_env%Q, admm_env%A, 0.0_dp, &
admm_env%B)
END IF
CALL timestop(handle)
END SUBROUTINE fit_mo_coeffs
! **************************************************************************************************
!> \brief Calculates the MO coefficients for the auxiliary fitting basis set
!> by minimizing int (psi_i - psi_aux_i)^2 using Lagrangian Multipliers
!>
!> \param admm_env The ADMM env
!> \param mos the MO's of the orbital basis set
!> \param mos_aux_fit the MO's of the auxiliary fitting basis set
!> \par History
!> 05.2008 created [Manuel Guidon]
!> \author Manuel Guidon
! **************************************************************************************************
SUBROUTINE purify_mo_cholesky(admm_env, mos, mos_aux_fit)
TYPE(admm_type), POINTER :: admm_env
TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos, mos_aux_fit
CHARACTER(LEN=*), PARAMETER :: routineN = 'purify_mo_cholesky'
INTEGER :: handle, ispin, nao_aux_fit, nao_orb, &
nmo, nspins
TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit
CALL timeset(routineN, handle)