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admm_methods.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2021 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_type,&
admm_type
USE atomic_kind_types, ONLY: atomic_kind_type
USE basis_set_types, ONLY: get_gto_basis_set,&
gto_basis_set_type
USE bibliography, ONLY: Merlot2014,&
cite_reference
USE cell_types, ONLY: cell_type
USE cp_control_types, ONLY: dft_control_type
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
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_upper_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_types, ONLY: cp_fm_p_type,&
cp_fm_set_all,&
cp_fm_set_element,&
cp_fm_to_fm,&
cp_fm_type
USE cp_gemm_interface, ONLY: cp_gemm
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_output_handling, ONLY: cp_p_file,&
cp_print_key_finished_output,&
cp_print_key_should_output,&
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE 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_scale, &
dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric
USE distribution_1d_types, ONLY: distribution_1d_type
USE distribution_2d_types, ONLY: distribution_2d_type
USE input_constants, ONLY: do_admm_exch_scaling_merlot,&
do_admm_exch_scaling_none,&
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 molecule_types, ONLY: molecule_type
USE particle_types, ONLY: particle_type
USE paw_proj_set_types, ONLY: get_paw_proj_set,&
paw_proj_set_type
USE pw_types, ONLY: pw_p_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_kind_types, ONLY: get_qs_kind,&
qs_kind_type
USE qs_ks_atom, ONLY: update_ks_atom
USE qs_ks_types, ONLY: get_ks_env,&
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_p_type,&
mo_set_type
USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
release_neighbor_list_sets
USE qs_neighbor_lists, ONLY: atom2d_build,&
atom2d_cleanup,&
build_neighbor_lists,&
local_atoms_type,&
pair_radius_setup
USE qs_oce_methods, ONLY: build_oce_matrices
USE qs_oce_types, ONLY: allocate_oce_set,&
create_oce_set
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_vxc, ONLY: qs_vxc_create
USE qs_vxc_atom, ONLY: calculate_vxc_atom
USE task_list_methods, ONLY: generate_qs_task_list
USE task_list_types, ONLY: allocate_task_list,&
deallocate_task_list,&
task_list_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: admm_mo_calc_rho_aux, &
admm_mo_merge_ks_matrix, &
admm_mo_merge_derivs, &
calc_mixed_overlap_force, &
calc_aux_mo_derivs_none, &
scale_dm, &
admm_fit_mo_coeffs, &
admm_update_ks_atom
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(cp_para_env_type), POINTER :: para_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_p_type), DIMENSION(:), POINTER :: mos, mos_aux_fit
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_aux_fit
TYPE(pw_p_type), DIMENSION(:), POINTER :: rho_g_aux, 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, sab_aux_fit)
CALL get_qs_env(qs_env, &
ks_env=ks_env, &
admm_env=admm_env, &
dft_control=dft_control, &
mos_aux_fit=mos_aux_fit, &
mos=mos, &
matrix_s_aux_fit=matrix_s_aux_fit, &
matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
matrix_s=matrix_s, &
para_env=para_env, &
s_mstruct_changed=s_mstruct_changed, &
rho=rho, &
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)%mo_set%use_mo_coeff_b) THEN
CALL copy_dbcsr_to_fm(mos(ispin)%mo_set%mo_coeff_b, mos(ispin)%mo_set%mo_coeff)
ENDIF
ENDDO
! 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)
! update the GAPW internals if structure has changed
IF (s_mstruct_changed .AND. gapw) CALL update_admm_gapw(qs_env)
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)%mo_set, &
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)
ENDIF
IF (admm_env%purification_method == do_admm_purify_cauchy) &
CALL purify_dm_cauchy(admm_env, &
mo_set=mos_aux_fit(ispin)%mo_set, &
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"
CALL get_ks_env(ks_env, task_list_aux_fit=task_list)
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 get_qs_env(qs_env, sab_aux_fit=sab_aux_fit)
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=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 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, ispin
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(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_aux_fit
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 (sab_aux_fit, admm_env, dft_control)
CALL timeset(routineN, handle)
CALL get_qs_env(qs_env, rho_aux_fit=rho_aux_fit, matrix_ks_aux_fit=matrix_ks_aux_fit, &
matrix_ks_aux_fit_dft=matrix_ks_aux_fit_dft, sab_aux_fit=sab_aux_fit, &
matrix_ks_aux_fit_hfx=matrix_ks_aux_fit_hfx, admm_env=admm_env, &
dft_control=dft_control)
CALL qs_rho_get(rho_aux_fit, rho_ao=rho_ao_aux)
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=sab_aux_fit)
!Following the logic of sum_up_and_integrate to recover the pure DFT exchange contribution
DO ispin = 1, dft_control%nspins
CALL dbcsr_add(matrix_ks_aux_fit_dft(ispin)%matrix, matrix_ks_aux_fit(ispin)%matrix, 0.0_dp, -1.0_dp)
CALL dbcsr_add(matrix_ks_aux_fit_dft(ispin)%matrix, matrix_ks_aux_fit_hfx(ispin)%matrix, 1.0_dp, 1.0_dp)
END DO
CALL timestop(handle)
END SUBROUTINE admm_update_ks_atom
! **************************************************************************************************
!> \brief Update the admm_gapw_env internals to the current qs_env (i.e. atomic positions)
!> \param qs_env ...
! **************************************************************************************************
SUBROUTINE update_admm_gapw(qs_env)
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(len=*), PARAMETER :: routineN = 'update_admm_gapw'
INTEGER :: handle, ikind, nkind
LOGICAL :: paw_atom
LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_present, oce_present
REAL(dp) :: subcells
REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_radius, oce_radius
REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
TYPE(admm_gapw_type), POINTER :: admm_gapw_env
TYPE(admm_type), POINTER :: admm_env
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cell_type), POINTER :: cell
TYPE(dft_control_type), POINTER :: dft_control
TYPE(distribution_1d_type), POINTER :: distribution_1d
TYPE(distribution_2d_type), POINTER :: distribution_2d
TYPE(gto_basis_set_type), POINTER :: aux_fit_basis
TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_aux_fit, sap_oce
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(paw_proj_set_type), POINTER :: paw_proj
TYPE(qs_kind_type), DIMENSION(:), POINTER :: admm_kind_set, qs_kind_set
TYPE(qs_ks_env_type), POINTER :: ks_env
NULLIFY (ks_env, sab_aux_fit, qs_kind_set, admm_kind_set, aux_fit_basis, cell, distribution_1d)
NULLIFY (distribution_2d, paw_proj, particle_set, molecule_set, admm_env, admm_gapw_env)
NULLIFY (dft_control, atomic_kind_set, sap_oce)
CALL timeset(routineN, handle)
CALL get_qs_env(qs_env, ks_env=ks_env, qs_kind_set=qs_kind_set, admm_env=admm_env, &
dft_control=dft_control)
admm_gapw_env => admm_env%admm_gapw_env
admm_kind_set => admm_gapw_env%admm_kind_set
nkind = SIZE(qs_kind_set)
!Update the task lisft for the AUX_FIT_SOFT basis
CALL get_ks_env(ks_env, sab_aux_fit=sab_aux_fit)
IF (ASSOCIATED(admm_gapw_env%task_list)) CALL deallocate_task_list(admm_gapw_env%task_list)
CALL allocate_task_list(admm_gapw_env%task_list)
!note: we set soft_valid to .FALSE. want to use AUX_FIT_SOFT and not the normal ORB SOFT basis
CALL generate_qs_task_list(ks_env, admm_gapw_env%task_list, reorder_rs_grid_ranks=.FALSE., &
soft_valid=.FALSE., basis_type="AUX_FIT_SOFT", &
skip_load_balance_distributed=dft_control%qs_control%skip_load_balance_distributed, &
sab_orb_external=sab_aux_fit)
!Update the precomputed oce integrals
!a sap_oce neighbor list is required => build it here
ALLOCATE (aux_present(nkind), oce_present(nkind))
aux_present = .FALSE.; oce_present = .FALSE.
ALLOCATE (aux_radius(nkind), oce_radius(nkind))
aux_radius = 0.0_dp; oce_radius = 0.0_dp
DO ikind = 1, nkind
CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis, basis_type="AUX_FIT")
IF (ASSOCIATED(aux_fit_basis)) THEN
aux_present(ikind) = .TRUE.
CALL get_gto_basis_set(aux_fit_basis, kind_radius=aux_radius(ikind))
END IF
!note: get oce info from admm_kind_set
CALL get_qs_kind(admm_kind_set(ikind), paw_atom=paw_atom, paw_proj_set=paw_proj)
IF (paw_atom) THEN
oce_present(ikind) = .TRUE.
CALL get_paw_proj_set(paw_proj, rcprj=oce_radius(ikind))
END IF
END DO
ALLOCATE (pair_radius(nkind, nkind))
pair_radius = 0.0_dp
CALL pair_radius_setup(aux_present, oce_present, aux_radius, oce_radius, pair_radius)
CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, &
distribution_2d=distribution_2d, local_particles=distribution_1d, &
particle_set=particle_set, molecule_set=molecule_set)
CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
ALLOCATE (atom2d(nkind))
CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
molecule_set, .FALSE., particle_set)
CALL build_neighbor_lists(sap_oce, particle_set, atom2d, cell, pair_radius, &
subcells=subcells, operator_type="ABBA", nlname="AUX_PAW-PRJ")
CALL atom2d_cleanup(atom2d)
!actually compute the oce matrices
CALL create_oce_set(admm_gapw_env%oce)
CALL allocate_oce_set(admm_gapw_env%oce, nkind)
!always compute the derivative, cheap anyways
CALL build_oce_matrices(admm_gapw_env%oce%intac, calculate_forces=.TRUE., nder=1, &
qs_kind_set=admm_kind_set, particle_set=particle_set, &
sap_oce=sap_oce, eps_fit=dft_control%qs_control%gapw_control%eps_fit)
CALL release_neighbor_list_sets(sap_oce)
CALL timestop(handle)
END SUBROUTINE update_admm_gapw
! **************************************************************************************************
!> \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
CALL timeset(routineN, handle)
NULLIFY (admm_env)
CALL get_qs_env(qs_env, admm_env=admm_env)
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)
CALL merge_ks_matrix_none(qs_env)
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), POINTER :: mo_set
TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit
TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: 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_p_type), DIMENSION(:), POINTER :: mos, mos_aux_fit
LOGICAL, INTENT(IN) :: geometry_did_change
CHARACTER(LEN=*), PARAMETER :: routineN = 'admm_fit_mo_coeffs'
INTEGER :: handle
CALL timeset(routineN, handle)
CALL fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_mixed, &
mos, geometry_did_change, &
blocked=admm_env%block_fit)
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 ...
!> \param admm_env ...
!> \param matrix_s_aux_fit ...
!> \param matrix_s_mixed ...
!> \param mos ...
!> \param geometry_did_change ...
!> \param blocked ...
! **************************************************************************************************
SUBROUTINE fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_mixed, &
mos, geometry_did_change, blocked)
TYPE(admm_type), POINTER :: admm_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, matrix_s_mixed
TYPE(mo_set_p_type), DIMENSION(:), POINTER :: mos
LOGICAL, INTENT(IN) :: geometry_did_change, blocked
CHARACTER(LEN=*), PARAMETER :: routineN = 'fit_mo_coeffs'
INTEGER :: blk, handle, iatom, jatom, nao_aux_fit, &
nao_orb, nspins
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
nspins = SIZE(mos)
! *** This part only depends on overlap matrices ==> needs only to be calculated if the geometry changed
IF (geometry_did_change) THEN
IF (.NOT. blocked) 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, blk)
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)
ENDIF
CALL cp_fm_upper_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_upper_to_full(admm_env%S_inv, admm_env%work_aux_aux)
!! Calculate A=S'^(-1)*Q
IF (blocked) THEN
CALL cp_fm_set_all(admm_env%A, 0.0_dp, 1.0_dp)
ELSE
CALL cp_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 cp_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)
ENDIF
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_p_type), DIMENSION(:), POINTER :: 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)
nao_aux_fit = admm_env%nao_aux_fit
nao_orb = admm_env%nao_orb
nspins = SIZE(mos)
! *** Calculate the mo_coeffs for the fitting basis
DO ispin = 1, nspins
nmo = admm_env%nmo(ispin)
IF (nmo == 0) CYCLE
!! Lambda = C^(T)*B*C
CALL get_mo_set(mos(ispin)%mo_set, mo_coeff=mo_coeff)
CALL get_mo_set(mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit)
CALL cp_gemm('N', 'N', nao_orb, nmo, nao_orb, &
1.0_dp, admm_env%B, mo_coeff, 0.0_dp, &
admm_env%work_orb_nmo(ispin)%matrix)
CALL cp_gemm('T', 'N', nmo, nmo, nao_orb, &
1.0_dp, mo_coeff, admm_env%work_orb_nmo(ispin)%matrix, 0.0_dp, &
admm_env%lambda(ispin)%matrix)
CALL cp_fm_to_fm(admm_env%lambda(ispin)%matrix, admm_env%work_nmo_nmo1(ispin)%matrix)
CALL cp_fm_cholesky_decompose(admm_env%work_nmo_nmo1(ispin)%matrix)
CALL cp_fm_cholesky_invert(admm_env%work_nmo_nmo1(ispin)%matrix)
!! Symmetrize the guy
CALL cp_fm_upper_to_full(admm_env%work_nmo_nmo1(ispin)%matrix, admm_env%lambda_inv(ispin)%matrix)
CALL cp_fm_to_fm(admm_env%work_nmo_nmo1(ispin)%matrix, admm_env%lambda_inv(ispin)%matrix)
!! ** C_hat = AC
CALL cp_gemm('N', 'N', nao_aux_fit, nmo, nao_orb, &
1.0_dp, admm_env%A, mo_coeff, 0.0_dp, &
admm_env%C_hat(ispin)%matrix)
CALL cp_fm_to_fm(admm_env%C_hat(ispin)%matrix, mo_coeff_aux_fit)
END DO
CALL timestop(handle)
END SUBROUTINE purify_mo_cholesky
! **************************************************************************************************
!> \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_diag(admm_env, mos, mos_aux_fit)
TYPE(admm_type), POINTER :: admm_env
TYPE(mo_set_p_type), DIMENSION(:), POINTER :: mos, mos_aux_fit
CHARACTER(LEN=*), PARAMETER :: routineN = 'purify_mo_diag'
INTEGER :: handle, i, ispin, nao_aux_fit, nao_orb, &
nmo, nspins
REAL(dp), ALLOCATABLE, DIMENSION(:) :: eig_work
TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit
CALL timeset(routineN, handle)
nao_aux_fit = admm_env%nao_aux_fit
nao_orb = admm_env%nao_orb
nspins = SIZE(mos)
! *** Calculate the mo_coeffs for the fitting basis
DO ispin = 1, nspins
nmo = admm_env%nmo(ispin)
IF (nmo == 0) CYCLE
!! Lambda = C^(T)*B*C
CALL get_mo_set(mos(ispin)%mo_set, mo_coeff=mo_coeff)
CALL get_mo_set(mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit)
CALL cp_gemm('N', 'N', nao_orb, nmo, nao_orb, &
1.0_dp, admm_env%B, mo_coeff, 0.0_dp, &
admm_env%work_orb_nmo(ispin)%matrix)
CALL cp_gemm('T', 'N', nmo, nmo, nao_orb, &
1.0_dp, mo_coeff, admm_env%work_orb_nmo(ispin)%matrix, 0.0_dp, &
admm_env%lambda(ispin)%matrix)
CALL cp_fm_to_fm(admm_env%lambda(ispin)%matrix, admm_env%work_nmo_nmo1(ispin)%matrix)
CALL cp_fm_syevd(admm_env%work_nmo_nmo1(ispin)%matrix, admm_env%R(ispin)%matrix, &
admm_env%eigvals_lambda(ispin)%eigvals%data)
ALLOCATE (eig_work(nmo))
DO i = 1, nmo
eig_work(i) = 1.0_dp/SQRT(admm_env%eigvals_lambda(ispin)%eigvals%data(i))
END DO
CALL cp_fm_to_fm(admm_env%R(ispin)%matrix, admm_env%work_nmo_nmo1(ispin)%matrix)
CALL cp_fm_column_scale(admm_env%work_nmo_nmo1(ispin)%matrix, eig_work)
CALL cp_gemm('N', 'T', nmo, nmo, nmo, &
1.0_dp, admm_env%work_nmo_nmo1(ispin)%matrix, admm_env%R(ispin)%matrix, 0.0_dp, &
admm_env%lambda_inv_sqrt(ispin)%matrix)
CALL cp_gemm('N', 'N', nao_orb, nmo, nmo, &
1.0_dp, mo_coeff, admm_env%lambda_inv_sqrt(ispin)%matrix, 0.0_dp, &
admm_env%work_orb_nmo(ispin)%matrix)
CALL cp_gemm('N', 'N', nao_aux_fit, nmo, nao_orb, &
1.0_dp, admm_env%A, admm_env%work_orb_nmo(ispin)%matrix, 0.0_dp, &
mo_coeff_aux_fit)
CALL cp_fm_to_fm(mo_coeff_aux_fit, admm_env%C_hat(ispin)%matrix)
CALL cp_fm_set_all(admm_env%lambda_inv(ispin)%matrix, 0.0_dp, 1.0_dp)
DEALLOCATE (eig_work)
END DO
CALL timestop(handle)
END SUBROUTINE purify_mo_diag
! **************************************************************************************************
!> \brief ...
!> \param admm_env ...
!> \param mos ...
!> \param mos_aux_fit ...
! **************************************************************************************************
SUBROUTINE purify_mo_none(admm_env, mos, mos_aux_fit)
TYPE(admm_type), POINTER :: admm_env
TYPE(mo_set_p_type), DIMENSION(:), POINTER :: mos, mos_aux_fit
CHARACTER(LEN=*), PARAMETER :: routineN = 'purify_mo_none'
INTEGER :: handle, ispin, nao_aux_fit, nao_orb, &
nmo, nmo_mos, nspins
REAL(KIND=dp), DIMENSION(:), POINTER :: occ_num, occ_num_aux
TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit
CALL timeset(routineN, handle)
nao_aux_fit = admm_env%nao_aux_fit
nao_orb = admm_env%nao_orb
nspins = SIZE(mos)
DO ispin = 1, nspins
nmo = admm_env%nmo(ispin)
CALL get_mo_set(mos(ispin)%mo_set, mo_coeff=mo_coeff, occupation_numbers=occ_num, nmo=nmo_mos)
CALL get_mo_set(mos_aux_fit(ispin)%mo_set, mo_coeff=mo_coeff_aux_fit, &
occupation_numbers=occ_num_aux)
CALL cp_gemm('N', 'N', nao_aux_fit, nmo, nao_orb, &
1.0_dp, admm_env%A, mo_coeff, 0.0_dp, &
mo_coeff_aux_fit)
CALL cp_fm_to_fm(mo_coeff_aux_fit, admm_env%C_hat(ispin)%matrix)
occ_num_aux(1:nmo) = occ_num(1:nmo)
! XXXX should only be done first time XXXX
CALL cp_fm_set_all(admm_env%lambda(ispin)%matrix, 0.0_dp, 1.0_dp)
CALL cp_fm_set_all(admm_env%lambda_inv(ispin)%matrix, 0.0_dp, 1.0_dp)
CALL cp_fm_set_all(admm_env%lambda_inv_sqrt(ispin)%matrix, 0.0_dp, 1.0_dp)
END DO
CALL timestop(handle)
END SUBROUTINE purify_mo_none
! **************************************************************************************************
!> \brief ...
!> \param admm_env ...
!> \param mo_set ...
!> \param density_matrix ...
!> \param ispin ...
!> \param blocked ...
! **************************************************************************************************
SUBROUTINE purify_dm_cauchy(admm_env, mo_set, density_matrix, ispin, blocked)
TYPE(admm_type), POINTER :: admm_env
TYPE(mo_set_type), POINTER :: mo_set
TYPE(dbcsr_type), POINTER :: density_matrix
INTEGER :: ispin
LOGICAL, INTENT(IN) :: blocked
CHARACTER(len=*), PARAMETER :: routineN = 'purify_dm_cauchy'
INTEGER :: handle, i, nao_aux_fit, nao_orb, nmo, &
nspins
REAL(KIND=dp) :: pole
TYPE(cp_fm_type), POINTER :: mo_coeff_aux_fit
CALL timeset(routineN, handle)
nao_aux_fit = admm_env%nao_aux_fit
nao_orb = admm_env%nao_orb
nmo = admm_env%nmo(ispin)
nspins = SIZE(admm_env%P_to_be_purified)
CALL get_mo_set(mo_set=mo_set, mo_coeff=mo_coeff_aux_fit)
!! * For the time beeing, get the P to be purified from the mo_coeffs
!! * This needs to be replaced with the a block modified P
IF (.NOT. blocked) THEN
CALL cp_gemm('N', 'T', nao_aux_fit, nao_aux_fit, nmo, &
1.0_dp, mo_coeff_aux_fit, mo_coeff_aux_fit, 0.0_dp, &
admm_env%P_to_be_purified(ispin)%matrix)
ENDIF
CALL cp_fm_to_fm(admm_env%S, admm_env%work_aux_aux)
CALL cp_fm_to_fm(admm_env%P_to_be_purified(ispin)%matrix, admm_env%work_aux_aux2)
CALL cp_fm_cholesky_decompose(admm_env%work_aux_aux)
CALL cp_fm_cholesky_reduce(admm_env%work_aux_aux2, admm_env%work_aux_aux, itype=3)
CALL cp_fm_syevd(admm_env%work_aux_aux2, admm_env%R_purify(ispin)%matrix, &
admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data)
CALL cp_fm_cholesky_restore(admm_env%R_purify(ispin)%matrix, nao_aux_fit, admm_env%work_aux_aux, &
admm_env%work_aux_aux3, op="MULTIPLY", pos="LEFT", transa="T")
CALL cp_fm_to_fm(admm_env%work_aux_aux3, admm_env%R_purify(ispin)%matrix)
! *** Construct Matrix M for Hadamard Product
CALL cp_fm_set_all(admm_env%M_purify(ispin)%matrix, 0.0_dp)
pole = 0.0_dp
DO i = 1, nao_aux_fit
pole = Heaviside(admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(i) - 0.5_dp)
CALL cp_fm_set_element(admm_env%M_purify(ispin)%matrix, i, i, pole)
END DO
CALL cp_fm_upper_to_full(admm_env%M_purify(ispin)%matrix, admm_env%work_aux_aux)
CALL copy_dbcsr_to_fm(density_matrix, admm_env%work_aux_aux3)
CALL cp_fm_upper_to_full(admm_env%work_aux_aux3, admm_env%work_aux_aux)
! ** S^(-1)*R
CALL cp_gemm('N', 'N', nao_aux_fit, nao_aux_fit, nao_aux_fit, &
1.0_dp, admm_env%S_inv, admm_env%R_purify(ispin)%matrix, 0.0_dp, &
admm_env%work_aux_aux)
! ** S^(-1)*R*M
CALL cp_gemm('N', 'N', nao_aux_fit, nao_aux_fit, nao_aux_fit, &
1.0_dp, admm_env%work_aux_aux, admm_env%M_purify(ispin)%matrix, 0.0_dp, &
admm_env%work_aux_aux2)
! ** S^(-1)*R*M*R^T*S^(-1)
CALL cp_gemm('N', 'T', nao_aux_fit, nao_aux_fit, nao_aux_fit, &
1.0_dp, admm_env%work_aux_aux2, admm_env%work_aux_aux, 0.0_dp, &
admm_env%work_aux_aux3)
CALL copy_fm_to_dbcsr(admm_env%work_aux_aux3, density_matrix, keep_sparsity=.TRUE.)
IF (nspins == 1) THEN
CALL dbcsr_scale(density_matrix, 2.0_dp)
END IF
CALL timestop(handle)
END SUBROUTINE purify_dm_cauchy
! **************************************************************************************************
!> \brief ...
!> \param qs_env ...
! **************************************************************************************************
SUBROUTINE merge_ks_matrix_cauchy(qs_env)
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'merge_ks_matrix_cauchy'
INTEGER :: blk, handle, i, iatom, ispin, j, jatom, &
nao_aux_fit, nao_orb, nmo
REAL(dp) :: eig_diff, pole, tmp
REAL(dp), DIMENSION(:, :), POINTER :: sparse_block
TYPE(admm_type), POINTER :: admm_env
TYPE(cp_fm_type), POINTER :: mo_coeff
TYPE(dbcsr_iterator_type) :: iter
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_ks_aux_fit
TYPE(dbcsr_type), POINTER :: matrix_k_tilde
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mo_set_p_type), DIMENSION(:), POINTER :: mos
CALL timeset(routineN, handle)
NULLIFY (admm_env, dft_control, matrix_ks, matrix_ks_aux_fit, mos, mo_coeff)
CALL get_qs_env(qs_env, &
admm_env=admm_env, &
dft_control=dft_control, &
matrix_ks=matrix_ks, &
matrix_ks_aux_fit=matrix_ks_aux_fit, &
mos=mos)
DO ispin = 1, dft_control%nspins
nao_aux_fit = admm_env%nao_aux_fit
nao_orb = admm_env%nao_orb
nmo = admm_env%nmo(ispin)
CALL get_mo_set(mo_set=mos(ispin)%mo_set, mo_coeff=mo_coeff)
IF (.NOT. admm_env%block_dm) THEN
!** Get P from mo_coeffs, otherwise we have troubles with occupation numbers ...
CALL cp_gemm('N', 'T', nao_orb, nao_orb, nmo, &
1.0_dp, mo_coeff, mo_coeff, 0.0_dp, &
admm_env%work_orb_orb)
!! A*P
CALL cp_gemm('N', 'N', nao_aux_fit, nao_orb, nao_orb, &
1.0_dp, admm_env%A, admm_env%work_orb_orb, 0.0_dp, &
admm_env%work_aux_orb2)
!! A*P*A^T
CALL cp_gemm('N', 'T', nao_aux_fit, nao_aux_fit, nao_orb, &
1.0_dp, admm_env%work_aux_orb2, admm_env%A, 0.0_dp, &
admm_env%P_to_be_purified(ispin)%matrix)
ENDIF
CALL cp_fm_to_fm(admm_env%S, admm_env%work_aux_aux)
CALL cp_fm_to_fm(admm_env%P_to_be_purified(ispin)%matrix, admm_env%work_aux_aux2)
CALL cp_fm_cholesky_decompose(admm_env%work_aux_aux)
CALL cp_fm_cholesky_reduce(admm_env%work_aux_aux2, admm_env%work_aux_aux, itype=3)
CALL cp_fm_syevd(admm_env%work_aux_aux2, admm_env%R_purify(ispin)%matrix, &
admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data)
CALL cp_fm_cholesky_restore(admm_env%R_purify(ispin)%matrix, nao_aux_fit, admm_env%work_aux_aux, &
admm_env%work_aux_aux3, op="MULTIPLY", pos="LEFT", transa="T")
CALL cp_fm_to_fm(admm_env%work_aux_aux3, admm_env%R_purify(ispin)%matrix)
! *** Construct Matrix M for Hadamard Product
pole = 0.0_dp
DO i = 1, nao_aux_fit
DO j = i, nao_aux_fit
eig_diff = (admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(i) - &
admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(j))
! *** two eigenvalues could be the degenerated. In that case use 2nd order formula for the poles
IF (ABS(eig_diff) == 0.0_dp) THEN
pole = delta(admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(i) - 0.5_dp)
CALL cp_fm_set_element(admm_env%M_purify(ispin)%matrix, i, j, pole)
ELSE
pole = 1.0_dp/(admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(i) - &
admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(j))
tmp = Heaviside(admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(i) - 0.5_dp)
tmp = tmp - Heaviside(admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(j) - 0.5_dp)
pole = tmp*pole
CALL cp_fm_set_element(admm_env%M_purify(ispin)%matrix, i, j, pole)
END IF