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admm_utils.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2018 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Contains methods used in the context of density fitting
!> \par History
!> 04.2008 created [Manuel Guidon]
!> 02.2013 moved from admm_methods
!> \author Manuel Guidon
! **************************************************************************************************
MODULE admm_utils
USE admm_types, ONLY: admm_type
USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr
USE cp_gemm_interface, ONLY: cp_gemm
USE dbcsr_api, ONLY: dbcsr_add,&
dbcsr_copy,&
dbcsr_create,&
dbcsr_deallocate_matrix,&
dbcsr_set,&
dbcsr_type,&
dbcsr_type_symmetric
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 kinds, ONLY: dp
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: admm_correct_for_eigenvalues, &
admm_uncorrect_for_eigenvalues
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'admm_utils'
!***
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param ispin ...
!> \param admm_env ...
!> \param ks_matrix ...
! **************************************************************************************************
SUBROUTINE admm_correct_for_eigenvalues(ispin, admm_env, ks_matrix)
INTEGER, INTENT(IN) :: ispin
TYPE(admm_type), POINTER :: admm_env
TYPE(dbcsr_type), POINTER :: ks_matrix
INTEGER :: nao_aux_fit, nao_orb
TYPE(dbcsr_type), POINTER :: work
nao_aux_fit = admm_env%nao_aux_fit
nao_orb = admm_env%nao_orb
IF (.NOT. admm_env%block_dm) THEN
SELECT CASE (admm_env%purification_method)
CASE (do_admm_purify_cauchy_subspace)
!* remove what has been added and add the correction
NULLIFY (work)
ALLOCATE (work)
CALL dbcsr_create(work, template=ks_matrix, name='work', matrix_type=dbcsr_type_symmetric)
CALL dbcsr_copy(work, ks_matrix)
CALL dbcsr_set(work, 0.0_dp)
CALL copy_fm_to_dbcsr(admm_env%ks_to_be_merged(ispin)%matrix, work, keep_sparsity=.TRUE.)
CALL dbcsr_add(ks_matrix, work, 1.0_dp, -1.0_dp)
! ** calculate A^T*H_tilde*A
CALL cp_gemm('N', 'N', nao_aux_fit, nao_orb, nao_aux_fit, &
1.0_dp, admm_env%K(ispin)%matrix, admm_env%A, 0.0_dp, &
admm_env%work_aux_orb)
CALL cp_gemm('T', 'N', nao_orb, nao_orb, nao_aux_fit, &
1.0_dp, admm_env%A, admm_env%work_aux_orb, 0.0_dp, &
admm_env%H_corr(ispin)%matrix)
CALL copy_fm_to_dbcsr(admm_env%H_corr(ispin)%matrix, work, keep_sparsity=.TRUE.)
CALL dbcsr_add(ks_matrix, work, 1.0_dp, 1.0_dp)
CALL dbcsr_deallocate_matrix(work)
CASE (do_admm_purify_mo_diag)
!* remove what has been added and add the correction
NULLIFY (work)
ALLOCATE (work)
CALL dbcsr_create(work, template=ks_matrix, name='work', matrix_type=dbcsr_type_symmetric)
CALL dbcsr_copy(work, ks_matrix)
CALL dbcsr_set(work, 0.0_dp)
CALL copy_fm_to_dbcsr(admm_env%ks_to_be_merged(ispin)%matrix, work, keep_sparsity=.TRUE.)
! ** calculate A^T*H_tilde*A
CALL cp_gemm('N', 'N', nao_aux_fit, nao_orb, nao_aux_fit, &
1.0_dp, admm_env%K(ispin)%matrix, admm_env%A, 0.0_dp, &
admm_env%work_aux_orb)
CALL cp_gemm('T', 'N', nao_orb, nao_orb, nao_aux_fit, &
1.0_dp, admm_env%A, admm_env%work_aux_orb, 0.0_dp, &
admm_env%H_corr(ispin)%matrix)
CALL copy_fm_to_dbcsr(admm_env%H_corr(ispin)%matrix, work, keep_sparsity=.TRUE.)
CALL dbcsr_add(ks_matrix, work, 1.0_dp, 1.0_dp)
CALL dbcsr_deallocate_matrix(work)
CASE (do_admm_purify_mo_no_diag, do_admm_purify_none, do_admm_purify_cauchy)
! do nothing
END SELECT
ENDIF
END SUBROUTINE admm_correct_for_eigenvalues
! **************************************************************************************************
!> \brief ...
!> \param ispin ...
!> \param admm_env ...
!> \param ks_matrix ...
! **************************************************************************************************
SUBROUTINE admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_matrix)
INTEGER, INTENT(IN) :: ispin
TYPE(admm_type), POINTER :: admm_env
TYPE(dbcsr_type), POINTER :: ks_matrix
INTEGER :: nao_aux_fit, nao_orb
TYPE(dbcsr_type), POINTER :: work
nao_aux_fit = admm_env%nao_aux_fit
nao_orb = admm_env%nao_orb
IF (.NOT. admm_env%block_dm) THEN
SELECT CASE (admm_env%purification_method)
CASE (do_admm_purify_cauchy_subspace)
!* remove what has been added and add the correction
NULLIFY (work)
ALLOCATE (work)
CALL dbcsr_create(work, template=ks_matrix, name='work', matrix_type=dbcsr_type_symmetric)
CALL dbcsr_copy(work, ks_matrix)
CALL dbcsr_set(work, 0.0_dp)
CALL copy_fm_to_dbcsr(admm_env%H_corr(ispin)%matrix, work, keep_sparsity=.TRUE.)
CALL dbcsr_add(ks_matrix, work, 1.0_dp, -1.0_dp)
CALL copy_fm_to_dbcsr(admm_env%H_corr(ispin)%matrix, work, keep_sparsity=.TRUE.)
CALL dbcsr_set(work, 0.0_dp)
CALL copy_fm_to_dbcsr(admm_env%ks_to_be_merged(ispin)%matrix, work, keep_sparsity=.TRUE.)
CALL dbcsr_add(ks_matrix, work, 1.0_dp, 1.0_dp)
CALL dbcsr_deallocate_matrix(work)
CASE (do_admm_purify_mo_diag)
NULLIFY (work)
ALLOCATE (work)
CALL dbcsr_create(work, template=ks_matrix, name='work', matrix_type=dbcsr_type_symmetric)
CALL dbcsr_copy(work, ks_matrix)
CALL dbcsr_set(work, 0.0_dp)
CALL copy_fm_to_dbcsr(admm_env%H_corr(ispin)%matrix, work, keep_sparsity=.TRUE.)
CALL dbcsr_add(ks_matrix, work, 1.0_dp, -1.0_dp)
CALL dbcsr_deallocate_matrix(work)
CASE (do_admm_purify_mo_no_diag, do_admm_purify_none, do_admm_purify_cauchy)
! do nothing
END SELECT
ENDIF
END SUBROUTINE admm_uncorrect_for_eigenvalues
END MODULE admm_utils