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almo_scf_methods.F
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almo_scf_methods.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Subroutines for ALMO SCF
!> \par History
!> 2011.06 created [Rustam Z Khaliullin]
!> 2018.09 smearing support [Ruben Staub]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
MODULE almo_scf_methods
USE almo_scf_types, ONLY: almo_scf_env_type,&
almo_scf_history_type
USE bibliography, ONLY: Kolafa2004,&
Kuhne2007,&
cite_reference
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_dbcsr_api, ONLY: &
dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_distribution_get, &
dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_frobenius_norm, &
dbcsr_get_block_p, dbcsr_get_diag, dbcsr_get_info, dbcsr_get_stored_coordinates, &
dbcsr_init_random, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, &
dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_print, dbcsr_release, &
dbcsr_reserve_block2d, dbcsr_scale_by_vector, dbcsr_set, dbcsr_set_diag, dbcsr_transposed, &
dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric, dbcsr_work_create
USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,&
cp_dbcsr_cholesky_invert
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr,&
cp_logger_type
USE domain_submatrix_methods, ONLY: &
add_submatrices, construct_dbcsr_from_submatrices, construct_submatrices, &
copy_submatrices, copy_submatrix_data, init_submatrices, multiply_submatrices, &
print_submatrices, release_submatrices
USE domain_submatrix_types, ONLY: domain_map_type,&
domain_submatrix_type,&
select_row,&
select_row_col
USE fermi_utils, ONLY: FermiFixed
!! for smearing
USE input_constants, ONLY: almo_domain_layout_molecular,&
almo_mat_distr_atomic,&
almo_scf_diag,&
spd_inversion_dense_cholesky,&
spd_inversion_ls_hotelling,&
spd_inversion_ls_taylor
USE iterate_matrix, ONLY: invert_Hotelling,&
invert_Taylor,&
matrix_sqrt_Newton_Schulz
USE kinds, ONLY: dp
USE mathlib, ONLY: binomial
USE message_passing, ONLY: mp_comm_type,&
mp_para_env_type
USE util, ONLY: sort
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'almo_scf_methods'
PUBLIC almo_scf_ks_to_ks_blk, almo_scf_p_blk_to_t_blk, &
almo_scf_t_to_proj, almo_scf_ks_blk_to_tv_blk, &
almo_scf_ks_xx_to_tv_xx, almo_scf_t_rescaling, &
apply_projector, get_overlap, &
generator_to_unitary, &
orthogonalize_mos, &
pseudo_invert_diagonal_blk, construct_test, &
construct_domain_preconditioner, &
apply_domain_operators, &
construct_domain_s_inv, &
construct_domain_s_sqrt, &
distribute_domains, &
almo_scf_ks_to_ks_xx, &
construct_domain_r_down, &
xalmo_initial_guess, &
fill_matrix_with_ones
CONTAINS
! **************************************************************************************************
!> \brief Fill all matrix blocks with 1.0_dp
!> \param matrix ...
!> \par History
!> 2019.09 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE fill_matrix_with_ones(matrix)
TYPE(dbcsr_type), INTENT(INOUT) :: matrix
INTEGER :: col, hold, iblock_col, iblock_row, &
mynode, nblkcols_tot, nblkrows_tot, row
LOGICAL :: tr
REAL(KIND=dp), DIMENSION(:, :), POINTER :: p_new_block
TYPE(dbcsr_distribution_type) :: dist
CALL dbcsr_get_info(matrix, distribution=dist)
CALL dbcsr_distribution_get(dist, mynode=mynode)
CALL dbcsr_work_create(matrix, work_mutable=.TRUE.)
nblkrows_tot = dbcsr_nblkrows_total(matrix)
nblkcols_tot = dbcsr_nblkcols_total(matrix)
DO row = 1, nblkrows_tot
DO col = 1, nblkcols_tot
tr = .FALSE.
iblock_row = row
iblock_col = col
CALL dbcsr_get_stored_coordinates(matrix, &
iblock_row, iblock_col, hold)
IF (hold .EQ. mynode) THEN
NULLIFY (p_new_block)
CALL dbcsr_reserve_block2d(matrix, &
iblock_row, iblock_col, p_new_block)
CPASSERT(ASSOCIATED(p_new_block))
p_new_block(:, :) = 1.0_dp
END IF
END DO
END DO
CALL dbcsr_finalize(matrix)
END SUBROUTINE fill_matrix_with_ones
! **************************************************************************************************
!> \brief builds projected KS matrices for the overlapping domains
!> also computes the DIIS error vector as a by-product
!> \param almo_scf_env ...
!> \par History
!> 2013.03 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_scf_ks_to_ks_xx(almo_scf_env)
TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'almo_scf_ks_to_ks_xx'
INTEGER :: handle, ispin, ndomains
REAL(KIND=dp) :: eps_multiply
TYPE(dbcsr_type) :: matrix_tmp1, matrix_tmp2, matrix_tmp3, matrix_tmp4, matrix_tmp5, &
matrix_tmp6, matrix_tmp7, matrix_tmp8, matrix_tmp9
TYPE(domain_submatrix_type), ALLOCATABLE, &
DIMENSION(:) :: subm_tmp1, subm_tmp2, subm_tmp3
CALL timeset(routineN, handle)
eps_multiply = almo_scf_env%eps_filter
DO ispin = 1, almo_scf_env%nspins
ndomains = dbcsr_nblkcols_total(almo_scf_env%quench_t(ispin))
! 0. Create KS_xx
CALL construct_submatrices( &
almo_scf_env%matrix_ks(ispin), &
almo_scf_env%domain_ks_xx(:, ispin), &
almo_scf_env%quench_t(ispin), &
almo_scf_env%domain_map(ispin), &
almo_scf_env%cpu_of_domain, &
select_row_col)
!!!!! RZK-warning MAKE SURE THAT YOU NEED BLOCKS OUTSIDE QUENCH_T
!!!!! FOR ALL NO-MATRICES NOT COMPUTING THEM CAN SAVE LOTS OF TIME
! 1. TMP1=KS.T
! Cost: NOn
!matrix_tmp1 = create NxO, full
CALL dbcsr_create(matrix_tmp1, &
template=almo_scf_env%matrix_t(ispin))
CALL dbcsr_multiply("N", "N", 1.0_dp, almo_scf_env%matrix_ks(ispin), &
almo_scf_env%matrix_t(ispin), &
0.0_dp, matrix_tmp1, &
filter_eps=eps_multiply)
! 2. TMP2=TMP1.SigInv=KS.T.SigInv
! Cost: NOO
!matrix_tmp2 = create NxO, full
CALL dbcsr_create(matrix_tmp2, &
template=almo_scf_env%matrix_t(ispin))
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp1, &
almo_scf_env%matrix_sigma_inv(ispin), &
0.0_dp, matrix_tmp2, &
filter_eps=eps_multiply)
! 3. TMP1=S.T
! Cost: NOn
CALL dbcsr_multiply("N", "N", 1.0_dp, almo_scf_env%matrix_s(1), &
almo_scf_env%matrix_t(ispin), &
0.0_dp, matrix_tmp1, &
filter_eps=eps_multiply)
! 4. TMP4=TMP2.tr(TMP1)=KS.T.SigInv.tr(T).S
! Cost: NNO
!matrix_tmp4 = create NxN
CALL dbcsr_create(matrix_tmp4, &
template=almo_scf_env%matrix_s(1), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp2, &
matrix_tmp1, &
0.0_dp, matrix_tmp4, &
filter_eps=eps_multiply)
! 5. KS_xx=KS_xx-TMP4_xx-tr(TMP4_xx)
ALLOCATE (subm_tmp1(ndomains))
CALL init_submatrices(subm_tmp1)
CALL construct_submatrices( &
matrix_tmp4, &
subm_tmp1, &
almo_scf_env%quench_t(ispin), &
almo_scf_env%domain_map(ispin), &
almo_scf_env%cpu_of_domain, &
select_row_col)
CALL add_submatrices(1.0_dp, almo_scf_env%domain_ks_xx(:, ispin), &
-1.0_dp, subm_tmp1, 'N')
CALL add_submatrices(1.0_dp, almo_scf_env%domain_ks_xx(:, ispin), &
-1.0_dp, subm_tmp1, 'T')
! 6. TMP3=tr(TMP4).T=S.T.SigInv.tr(T).KS.T
! Cost: NOn
!matrix_tmp3 = create NxO, full
CALL dbcsr_create(matrix_tmp3, &
template=almo_scf_env%matrix_t(ispin), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_multiply("T", "N", 1.0_dp, &
matrix_tmp4, &
almo_scf_env%matrix_t(ispin), &
0.0_dp, matrix_tmp3, &
filter_eps=eps_multiply)
CALL dbcsr_release(matrix_tmp4)
! 8. TMP6=TMP3.SigInv=S.T.SigInv.tr(T).KS.T.SigInv
! Cost: NOO
!matrix_tmp6 = create NxO, full
CALL dbcsr_create(matrix_tmp6, &
template=almo_scf_env%matrix_t(ispin), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_multiply("N", "N", 1.0_dp, &
matrix_tmp3, &
almo_scf_env%matrix_sigma_inv(ispin), &
0.0_dp, matrix_tmp6, &
filter_eps=eps_multiply)
! 8A. Use intermediate matrices to evaluate the gradient/error
! Err=(TMP2-TMP6)_q=(KS.T.SigInv-S.T.SigInv.tr(T).KS.T.SigInv)_q
! error vector in AO-MO basis
CALL dbcsr_copy(almo_scf_env%matrix_err_xx(ispin), &
almo_scf_env%quench_t(ispin))
CALL dbcsr_copy(almo_scf_env%matrix_err_xx(ispin), &
matrix_tmp2, keep_sparsity=.TRUE.)
CALL dbcsr_create(matrix_tmp4, &
template=almo_scf_env%matrix_t(ispin), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_copy(matrix_tmp4, &
almo_scf_env%quench_t(ispin))
CALL dbcsr_copy(matrix_tmp4, &
matrix_tmp6, keep_sparsity=.TRUE.)
CALL dbcsr_add(almo_scf_env%matrix_err_xx(ispin), &
matrix_tmp4, 1.0_dp, -1.0_dp)
CALL dbcsr_release(matrix_tmp4)
!
! error vector in AO-AO basis
! RZK-warning tmp4 can be created using the sparsity pattern,
! then retain_sparsity can be used to perform the multiply
! this will save some time
CALL dbcsr_copy(matrix_tmp3, &
matrix_tmp2)
CALL dbcsr_add(matrix_tmp3, &
matrix_tmp6, 1.0_dp, -1.0_dp)
CALL dbcsr_create(matrix_tmp4, &
template=almo_scf_env%matrix_s(1), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_multiply("N", "T", 1.0_dp, &
matrix_tmp3, &
almo_scf_env%matrix_t(ispin), &
0.0_dp, matrix_tmp4, &
filter_eps=eps_multiply)
CALL construct_submatrices( &
matrix_tmp4, &
almo_scf_env%domain_err(:, ispin), &
almo_scf_env%quench_t(ispin), &
almo_scf_env%domain_map(ispin), &
almo_scf_env%cpu_of_domain, &
select_row_col)
CALL dbcsr_release(matrix_tmp4)
! domain_err submatrices are in down-up representation
! bring them into the orthogonalized basis
ALLOCATE (subm_tmp2(ndomains))
CALL init_submatrices(subm_tmp2)
CALL multiply_submatrices('N', 'N', 1.0_dp, &
almo_scf_env%domain_err(:, ispin), &
almo_scf_env%domain_s_sqrt(:, ispin), 0.0_dp, subm_tmp2)
CALL multiply_submatrices('N', 'N', 1.0_dp, &
almo_scf_env%domain_s_sqrt_inv(:, ispin), &
subm_tmp2, 0.0_dp, almo_scf_env%domain_err(:, ispin))
! 9. TMP5=TMP6.tr(TMP1)=S.T.SigInv.tr(T).KS.T.SigInv.tr(T).S
! Cost: NNO
! matrix_tmp5 = create NxN, full
! RZK-warning tmp5 can be created using the sparsity pattern,
! then retain_sparsity can be used to perform the multiply
! this will save some time
CALL dbcsr_create(matrix_tmp5, &
template=almo_scf_env%matrix_s(1), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_multiply("N", "T", 1.0_dp, &
matrix_tmp6, &
matrix_tmp1, &
0.0_dp, matrix_tmp5, &
filter_eps=eps_multiply)
! 10. KS_xx=KS_xx+TMP5_xx
CALL construct_submatrices( &
matrix_tmp5, &
subm_tmp1, &
almo_scf_env%quench_t(ispin), &
almo_scf_env%domain_map(ispin), &
almo_scf_env%cpu_of_domain, &
select_row_col)
CALL dbcsr_release(matrix_tmp5)
CALL add_submatrices(1.0_dp, almo_scf_env%domain_ks_xx(:, ispin), &
1.0_dp, subm_tmp1, 'N')
! 11. KS_xx=KS_xx + [S.T]_xx.[SigInv.tr(T).KS.(1-T.SigInv.tr(T).S)]_xx + transposed
ALLOCATE (subm_tmp3(ndomains))
CALL init_submatrices(subm_tmp3)
CALL construct_submatrices( &
matrix_tmp2, &
subm_tmp2, &
almo_scf_env%quench_t(ispin), &
almo_scf_env%domain_map(ispin), &
almo_scf_env%cpu_of_domain, &
select_row)
CALL construct_submatrices( &
matrix_tmp6, &
subm_tmp3, &
almo_scf_env%quench_t(ispin), &
almo_scf_env%domain_map(ispin), &
almo_scf_env%cpu_of_domain, &
select_row)
CALL dbcsr_release(matrix_tmp6)
CALL add_submatrices(1.0_dp, subm_tmp2, &
-1.0_dp, subm_tmp3, 'N')
CALL construct_submatrices( &
matrix_tmp1, &
subm_tmp3, &
almo_scf_env%quench_t(ispin), &
almo_scf_env%domain_map(ispin), &
almo_scf_env%cpu_of_domain, &
select_row)
CALL multiply_submatrices('N', 'T', 1.0_dp, subm_tmp2, &
subm_tmp3, 0.0_dp, subm_tmp1)
CALL add_submatrices(1.0_dp, almo_scf_env%domain_ks_xx(:, ispin), &
1.0_dp, subm_tmp1, 'N')
CALL add_submatrices(1.0_dp, almo_scf_env%domain_ks_xx(:, ispin), &
1.0_dp, subm_tmp1, 'T')
! 12. TMP7=tr(T).KS.T.SigInv
CALL dbcsr_create(matrix_tmp7, &
template=almo_scf_env%matrix_sigma_blk(ispin), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_multiply("T", "N", 1.0_dp, &
almo_scf_env%matrix_t(ispin), &
matrix_tmp2, &
0.0_dp, matrix_tmp7, &
filter_eps=eps_multiply)
! 13. TMP8=[SigInv.tr(T).KS.T.SigInv]_xx
CALL dbcsr_create(matrix_tmp8, &
template=almo_scf_env%matrix_sigma_blk(ispin), &
matrix_type=dbcsr_type_symmetric)
CALL dbcsr_copy(matrix_tmp8, almo_scf_env%matrix_sigma_blk(ispin))
CALL dbcsr_multiply("N", "N", 1.0_dp, &
almo_scf_env%matrix_sigma_inv(ispin), &
matrix_tmp7, &
0.0_dp, matrix_tmp8, &
retain_sparsity=.TRUE., &
filter_eps=eps_multiply)
CALL dbcsr_release(matrix_tmp7)
! 13. TMP9=[S.T]_xx
CALL dbcsr_create(matrix_tmp9, &
template=almo_scf_env%matrix_t(ispin), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_copy(matrix_tmp9, almo_scf_env%quench_t(ispin))
CALL dbcsr_copy(matrix_tmp9, matrix_tmp1, keep_sparsity=.TRUE.)
! 14. TMP3=TMP9.TMP8=[S.T]_xx.[SigInv.tr(T).KS.T.SigInv]_xx
CALL dbcsr_multiply("N", "N", 1.0_dp, &
matrix_tmp9, &
matrix_tmp8, &
0.0_dp, matrix_tmp3, &
filter_eps=eps_multiply)
CALL dbcsr_release(matrix_tmp8)
CALL dbcsr_release(matrix_tmp9)
! 15. KS_xx=KS_xx+[S.T]_xx.[SigInv.tr(T).KS.T.SigInv]_xx.[tr(T).S]_xx
CALL construct_submatrices( &
matrix_tmp3, &
subm_tmp2, &
almo_scf_env%quench_t(ispin), &
almo_scf_env%domain_map(ispin), &
almo_scf_env%cpu_of_domain, &
select_row)
CALL multiply_submatrices('N', 'T', 1.0_dp, subm_tmp2, &
subm_tmp3, 0.0_dp, subm_tmp1)
CALL add_submatrices(1.0_dp, almo_scf_env%domain_ks_xx(:, ispin), &
1.0_dp, subm_tmp1, 'N')
!!!!!!! use intermediate matrices to get the error vector !!!!!!!
!!!!!!! make sure s_blk_sqrt and its inverse exist (i.e. we use diag algorithm)
!CPPrecondition(almo_scf_env%almo_update_algorithm.eq.almo_scf_diag,cp_failure_level,routineP,failure)
!! tmp_err = (1-S.T_blk.SigInv.tr(T_blk)).F.T_blk.SigInv
!CALL dbcsr_init(matrix_tmp_err)
!CALL dbcsr_create(matrix_tmp_err,&
! template=almo_scf_env%matrix_t(ispin))
!CALL dbcsr_copy(matrix_tmp_err,&
! matrix_tmp2)
!CALL dbcsr_add(matrix_tmp_err,matrix_tmp3,&
! 1.0_dp,-1.0_dp)
!! err_blk = tmp_err.tr(T_blk)
!CALL dbcsr_copy(almo_scf_env%matrix_err_blk(ispin),&
! almo_scf_env%matrix_s_blk_sqrt(1))
!CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp_err,&
! almo_scf_env%matrix_t(ispin),&
! 0.0_dp, almo_scf_env%matrix_err_blk(ispin),&
! retain_sparsity=.TRUE.,&
! filter_eps=eps_multiply)
!CALL dbcsr_release(matrix_tmp_err)
!! bring to the orthogonal basis
!! err_blk = (S_blk^-1/2).err_blk.(S_blk^1/2)
!CALL dbcsr_init(matrix_tmp_err)
!CALL dbcsr_create(matrix_tmp_err,&
! template=almo_scf_env%matrix_err_blk(ispin))
!CALL dbcsr_multiply("N", "N", 1.0_dp,&
! almo_scf_env%matrix_err_blk(ispin),&
! almo_scf_env%matrix_s_blk_sqrt(1),&
! 0.0_dp, matrix_tmp_err,&
! filter_eps=eps_multiply)
!CALL dbcsr_multiply("N", "N", 1.0_dp,&
! almo_scf_env%matrix_s_blk_sqrt_inv(1),&
! matrix_tmp_err,&
! 0.0_dp, almo_scf_env%matrix_err_blk(ispin),&
! filter_eps=eps_multiply)
!! subtract transpose
!CALL dbcsr_transposed(matrix_tmp_err,&
! almo_scf_env%matrix_err_blk(ispin))
!CALL dbcsr_add(almo_scf_env%matrix_err_blk(ispin),&
! matrix_tmp_err,&
! 1.0_dp,-1.0_dp)
!CALL dbcsr_release(matrix_tmp_err)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CALL release_submatrices(subm_tmp3)
CALL release_submatrices(subm_tmp2)
CALL release_submatrices(subm_tmp1)
DEALLOCATE (subm_tmp3)
DEALLOCATE (subm_tmp2)
DEALLOCATE (subm_tmp1)
CALL dbcsr_release(matrix_tmp3)
CALL dbcsr_release(matrix_tmp2)
CALL dbcsr_release(matrix_tmp1)
END DO ! spins
CALL timestop(handle)
END SUBROUTINE almo_scf_ks_to_ks_xx
! **************************************************************************************************
!> \brief computes the projected KS from the total KS matrix
!> also computes the DIIS error vector as a by-product
!> \param almo_scf_env ...
!> \par History
!> 2011.06 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_scf_ks_to_ks_blk(almo_scf_env)
TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'almo_scf_ks_to_ks_blk'
INTEGER :: handle, ispin
REAL(KIND=dp) :: eps_multiply
TYPE(dbcsr_type) :: matrix_tmp1, matrix_tmp2, matrix_tmp3, matrix_tmp4, matrix_tmp5, &
matrix_tmp6, matrix_tmp7, matrix_tmp8, matrix_tmp9, matrix_tmp_err
CALL timeset(routineN, handle)
eps_multiply = almo_scf_env%eps_filter
DO ispin = 1, almo_scf_env%nspins
! 1. TMP1=KS.T_blk
! Cost: NOn
!matrix_tmp1 = create NxO, full
CALL dbcsr_create(matrix_tmp1, &
template=almo_scf_env%matrix_t(ispin))
CALL dbcsr_multiply("N", "N", 1.0_dp, almo_scf_env%matrix_ks(ispin), &
almo_scf_env%matrix_t_blk(ispin), &
0.0_dp, matrix_tmp1, &
filter_eps=eps_multiply)
! 2. TMP2=TMP1.SigInv=KS.T_blk.SigInv
! Cost: NOO
!matrix_tmp2 = create NxO, full
CALL dbcsr_create(matrix_tmp2, &
template=almo_scf_env%matrix_t(ispin))
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp1, &
almo_scf_env%matrix_sigma_inv(ispin), &
0.0_dp, matrix_tmp2, &
filter_eps=eps_multiply)
!!!!!! use intermediate matrices to get the error vector !!!!!!!
!CALL dbcsr_copy(almo_scf_env%matrix_err_blk(ispin),&
! almo_scf_env%matrix_t_blk(ispin))
!CALL dbcsr_copy(almo_scf_env%matrix_err_blk(ispin),&
! matrix_tmp2,&
! keep_sparsity=.TRUE.)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 3. TMP1=S.T_blk
! Cost: NOn
CALL dbcsr_multiply("N", "N", 1.0_dp, almo_scf_env%matrix_s(1), &
almo_scf_env%matrix_t_blk(ispin), &
0.0_dp, matrix_tmp1, &
filter_eps=eps_multiply)
! 4. TMP4_blk=TMP2.tr(TMP1)=KS.T_blk.SigInv.tr(T_blk).S
! Cost: NnO
!matrix_tmp4 = create NxN, blk
CALL dbcsr_create(matrix_tmp4, &
template=almo_scf_env%matrix_s_blk(1), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_copy(matrix_tmp4, almo_scf_env%matrix_s_blk(1))
CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp2, &
matrix_tmp1, &
0.0_dp, matrix_tmp4, &
retain_sparsity=.TRUE., &
filter_eps=eps_multiply)
! 5. KS_blk=KS_blk-TMP4_blk
CALL dbcsr_copy(almo_scf_env%matrix_ks_blk(ispin), &
almo_scf_env%matrix_ks(ispin), keep_sparsity=.TRUE.)
CALL dbcsr_add(almo_scf_env%matrix_ks_blk(ispin), &
matrix_tmp4, &
1.0_dp, -1.0_dp)
! 6. TMP5_blk=tr(TMP4_blk)
! KS_blk=KS_blk-tr(TMP4_blk)
!matrix_tmp5 = create NxN, blk
CALL dbcsr_create(matrix_tmp5, &
template=almo_scf_env%matrix_s_blk(1), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_transposed(matrix_tmp5, matrix_tmp4)
CALL dbcsr_add(almo_scf_env%matrix_ks_blk(ispin), matrix_tmp5, &
1.0_dp, -1.0_dp)
! 7. TMP3=tr(T_blk).TMP2=tr(T_blk).KS.T_blk.SigInv
! Cost: OOn
!matrix_tmp3 = create OxO, full
CALL dbcsr_create(matrix_tmp3, &
template=almo_scf_env%matrix_sigma_inv(ispin), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_multiply("T", "N", 1.0_dp, &
almo_scf_env%matrix_t_blk(ispin), &
matrix_tmp2, &
0.0_dp, matrix_tmp3, &
filter_eps=eps_multiply)
! 8. TMP6=SigInv.TMP3=SigInv.tr(T_blk).KS.T_blk.SigInv
! Cost: OOO
!matrix_tmp6 = create OxO, full
CALL dbcsr_create(matrix_tmp6, &
template=almo_scf_env%matrix_sigma_inv(ispin), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_multiply("N", "N", 1.0_dp, &
almo_scf_env%matrix_sigma_inv(ispin), &
matrix_tmp3, &
0.0_dp, matrix_tmp6, &
filter_eps=eps_multiply)
! 9. TMP3=TMP1.TMP6=S.T_blk.SigInv.tr(T_blk).KS.T_blk.SigInv
! Cost: NOO
!matrix_tmp3 = re-create NxO, full
CALL dbcsr_release(matrix_tmp3)
CALL dbcsr_create(matrix_tmp3, &
template=almo_scf_env%matrix_t(ispin))
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp1, &
matrix_tmp6, &
0.0_dp, matrix_tmp3, &
filter_eps=eps_multiply)
!!!!!! use intermediate matrices to get the error vector !!!!!!!
!CALL dbcsr_init(matrix_tmp_err)
!CALL dbcsr_create(matrix_tmp_err,&
! template=almo_scf_env%matrix_t_blk(ispin))
!CALL dbcsr_copy(matrix_tmp_err,&
! almo_scf_env%matrix_t_blk(ispin))
!CALL dbcsr_copy(matrix_tmp_err,matrix_tmp3,&
! keep_sparsity=.TRUE.)
!CALL dbcsr_add(almo_scf_env%matrix_err_blk(ispin),matrix_tmp_err,&
! 1.0_dp,-1.0_dp)
!CALL dbcsr_release(matrix_tmp_err)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!! use intermediate matrices to get the error vector !!!!!!!
!!!!!! make sure s_blk_sqrt and its inverse exist (i.e. we use diag algorithm)
CPASSERT(almo_scf_env%almo_update_algorithm .EQ. almo_scf_diag)
! tmp_err = (1-S.T_blk.SigInv.tr(T_blk)).F.T_blk.SigInv
CALL dbcsr_create(matrix_tmp_err, &
template=almo_scf_env%matrix_t_blk(ispin))
CALL dbcsr_copy(matrix_tmp_err, &
matrix_tmp2)
CALL dbcsr_add(matrix_tmp_err, matrix_tmp3, &
1.0_dp, -1.0_dp)
! err_blk = tmp_err.tr(T_blk)
CALL dbcsr_copy(almo_scf_env%matrix_err_blk(ispin), &
almo_scf_env%matrix_s_blk_sqrt(1))
CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp_err, &
almo_scf_env%matrix_t_blk(ispin), &
0.0_dp, almo_scf_env%matrix_err_blk(ispin), &
retain_sparsity=.TRUE., &
filter_eps=eps_multiply)
CALL dbcsr_release(matrix_tmp_err)
! bring to the orthogonal basis
! err_blk = (S_blk^-1/2).err_blk.(S_blk^1/2)
CALL dbcsr_create(matrix_tmp_err, &
template=almo_scf_env%matrix_err_blk(ispin))
CALL dbcsr_multiply("N", "N", 1.0_dp, &
almo_scf_env%matrix_err_blk(ispin), &
almo_scf_env%matrix_s_blk_sqrt(1), &
0.0_dp, matrix_tmp_err, &
filter_eps=eps_multiply)
CALL dbcsr_multiply("N", "N", 1.0_dp, &
almo_scf_env%matrix_s_blk_sqrt_inv(1), &
matrix_tmp_err, &
0.0_dp, almo_scf_env%matrix_err_blk(ispin), &
filter_eps=eps_multiply)
! subtract transpose
CALL dbcsr_transposed(matrix_tmp_err, &
almo_scf_env%matrix_err_blk(ispin))
CALL dbcsr_add(almo_scf_env%matrix_err_blk(ispin), &
matrix_tmp_err, &
1.0_dp, -1.0_dp)
CALL dbcsr_release(matrix_tmp_err)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! later we will need only the blk version of TMP6
! create it here and release TMP6
!matrix_tmp9 = create OxO, blk
!matrix_tmp9 = copy data from matrix_tmp6, retain sparsity
!matrix_tmp6 = release
CALL dbcsr_create(matrix_tmp9, &
template=almo_scf_env%matrix_sigma_blk(ispin), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_copy(matrix_tmp9, almo_scf_env%matrix_sigma_blk(ispin))
CALL dbcsr_copy(matrix_tmp9, matrix_tmp6, keep_sparsity=.TRUE.)
CALL dbcsr_release(matrix_tmp6)
!10. KS_blk=KS_blk+TMP3.tr(TMP1)=
! =KS_blk+S.T_blk.SigInv.tr.(T_blk).KS.T_blk.SigInv.tr(T_blk).S
! Cost: NnO
CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp3, &
matrix_tmp1, &
1.0_dp, almo_scf_env%matrix_ks_blk(ispin), &
retain_sparsity=.TRUE., &
filter_eps=eps_multiply)
! 11. TMP4_blk=TMP7_blk.tr(TMP8_blk)
! Cost: Nnn
!matrix_tmp7 = create NxO, blk
!matrix_tmp7 = copy data from matrix_tmp3, retain sparsity
!matrix_tmp3 = release
!matrix_tmp8 = create NxO, blk
!matrix_tmp8 = copy data from matrix_tmp1, retain sparsity
!matrix_tmp1 = release
CALL dbcsr_create(matrix_tmp7, &
template=almo_scf_env%matrix_t_blk(ispin))
! transfer only the ALMO blocks from tmp3 into tmp7:
! first, copy t_blk into tmp7 to transfer the blk structure,
! then copy tmp3 into tmp7 with retain_sparsity
CALL dbcsr_copy(matrix_tmp7, almo_scf_env%matrix_t_blk(ispin))
CALL dbcsr_copy(matrix_tmp7, matrix_tmp3, keep_sparsity=.TRUE.)
CALL dbcsr_release(matrix_tmp3)
! do the same for tmp1->tmp8
CALL dbcsr_create(matrix_tmp8, &
template=almo_scf_env%matrix_t_blk(ispin))
CALL dbcsr_copy(matrix_tmp8, almo_scf_env%matrix_t_blk(ispin))
CALL dbcsr_copy(matrix_tmp8, matrix_tmp1, keep_sparsity=.TRUE.)
CALL dbcsr_release(matrix_tmp1)
CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp7, &
matrix_tmp8, &
0.0_dp, matrix_tmp4, &
filter_eps=eps_multiply, &
retain_sparsity=.TRUE.)
! 12. KS_blk=KS_blk-TMP4_blk
CALL dbcsr_add(almo_scf_env%matrix_ks_blk(ispin), matrix_tmp4, &
1.0_dp, -1.0_dp)
! 13. TMP5_blk=tr(TMP5_blk)
! KS_blk=KS_blk-tr(TMP4_blk)
CALL dbcsr_transposed(matrix_tmp5, matrix_tmp4)
CALL dbcsr_add(almo_scf_env%matrix_ks_blk(ispin), matrix_tmp5, &
1.0_dp, -1.0_dp)
! 14. TMP4_blk=TMP7_blk.tr(TMP8_blk)
! Cost: Nnn
CALL dbcsr_copy(matrix_tmp7, matrix_tmp2, keep_sparsity=.TRUE.)
CALL dbcsr_release(matrix_tmp2)
CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp7, &
matrix_tmp8, &
0.0_dp, matrix_tmp4, &
retain_sparsity=.TRUE., &
filter_eps=eps_multiply)
! 15. KS_blk=KS_blk+TMP4_blk
CALL dbcsr_add(almo_scf_env%matrix_ks_blk(ispin), matrix_tmp4, &
1.0_dp, 1.0_dp)
! 16. KS_blk=KS_blk+tr(TMP4_blk)
CALL dbcsr_transposed(matrix_tmp5, matrix_tmp4)
CALL dbcsr_release(matrix_tmp4)
CALL dbcsr_add(almo_scf_env%matrix_ks_blk(ispin), matrix_tmp5, &
1.0_dp, 1.0_dp)
CALL dbcsr_release(matrix_tmp5)
! 17. TMP10_blk=TMP8_blk.TMP9_blk
! Cost: Noo
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_tmp8, &
matrix_tmp9, &
0.0_dp, matrix_tmp7, &
retain_sparsity=.TRUE., &
filter_eps=eps_multiply)
CALL dbcsr_release(matrix_tmp9)
! 18. KS_blk=TMP7_blk.tr(TMP8_blk)
! Cost: Nno
CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp7, &
matrix_tmp8, &
1.0_dp, almo_scf_env%matrix_ks_blk(ispin), &
retain_sparsity=.TRUE., &
filter_eps=eps_multiply)
CALL dbcsr_release(matrix_tmp7)
CALL dbcsr_release(matrix_tmp8)
END DO ! spins
CALL timestop(handle)
END SUBROUTINE almo_scf_ks_to_ks_blk
! **************************************************************************************************
!> \brief ALMOs by diagonalizing the KS domain submatrices
!> computes both the occupied and virtual orbitals
!> \param almo_scf_env ...
!> \par History
!> 2013.03 created [Rustam Z Khaliullin]
!> 2018.09 smearing support [Ruben Staub]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_scf_ks_xx_to_tv_xx(almo_scf_env)
TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'almo_scf_ks_xx_to_tv_xx'
INTEGER :: handle, iblock_size, idomain, info, &
ispin, lwork, ndomains
REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues, work
REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: data_copy
TYPE(domain_submatrix_type), ALLOCATABLE, &
DIMENSION(:) :: subm_ks_xx_orthog, subm_t, subm_tmp
CALL timeset(routineN, handle)
IF (almo_scf_env%domain_layout_aos == almo_domain_layout_molecular .AND. &
almo_scf_env%mat_distr_aos == almo_mat_distr_atomic) THEN
CPABORT("a domain must be located entirely on a CPU")
END IF
ndomains = almo_scf_env%ndomains
ALLOCATE (subm_tmp(ndomains))
ALLOCATE (subm_ks_xx_orthog(ndomains))
ALLOCATE (subm_t(ndomains))
DO ispin = 1, almo_scf_env%nspins
CALL init_submatrices(subm_tmp)
CALL init_submatrices(subm_ks_xx_orthog)
! TRY: project out T0-occupied space for each domain
! F=(1-R_du).F.(1-tr(R_du))
!CALL copy_submatrices(almo_scf_env%domain_ks_xx(:,ispin),&
! subm_ks_xx_orthog,copy_data=.TRUE.)
!CALL multiply_submatrices('N','N',1.0_dp,&
! almo_scf_env%domain_r_down_up(:,ispin),&
! almo_scf_env%domain_ks_xx(:,ispin),0.0_dp,subm_tmp)
!CALL add_submatrices(1.0_dp,subm_ks_xx_orthog,-1.0_dp,subm_tmp,'N')
!CALL add_submatrices(1.0_dp,subm_ks_xx_orthog,-1.0_dp,subm_tmp,'T')
!!CALL multiply_submatrices('N','T',1.0_dp,subm_tmp,&
!! almo_scf_env%domain_r_down_up(:,ispin),&
!! 1.0_dp,subm_ks_xx_orthog)
! convert blocks to the orthogonal basis set
! TRY: replace one multiply
!CALL multiply_submatrices('N','N',1.0_dp,subm_ks_xx_orthog,&
! almo_scf_env%domain_s_sqrt_inv(:,ispin),0.0_dp,subm_tmp)
CALL multiply_submatrices('N', 'N', 1.0_dp, almo_scf_env%domain_ks_xx(:, ispin), &
almo_scf_env%domain_s_sqrt_inv(:, ispin), 0.0_dp, subm_tmp)
CALL multiply_submatrices('N', 'N', 1.0_dp, almo_scf_env%domain_s_sqrt_inv(:, ispin), &
subm_tmp, 0.0_dp, subm_ks_xx_orthog)
CALL release_submatrices(subm_tmp)
! create temporary matrices for occupied and virtual orbitals
! represented in the orthogonalized basis set
CALL init_submatrices(subm_t)
! loop over domains - perform diagonalization
DO idomain = 1, ndomains
! check if the submatrix exists
IF (subm_ks_xx_orthog(idomain)%domain .GT. 0) THEN
iblock_size = subm_ks_xx_orthog(idomain)%nrows
! Prepare data
ALLOCATE (eigenvalues(iblock_size))
ALLOCATE (data_copy(iblock_size, iblock_size))
data_copy(:, :) = subm_ks_xx_orthog(idomain)%mdata(:, :)
! Query the optimal workspace for dsyev
LWORK = -1
ALLOCATE (WORK(MAX(1, LWORK)))
CALL DSYEV('V', 'L', iblock_size, data_copy, iblock_size, eigenvalues, WORK, LWORK, INFO)
LWORK = INT(WORK(1))
DEALLOCATE (WORK)
! Allocate the workspace and solve the eigenproblem
ALLOCATE (WORK(MAX(1, LWORK)))
CALL DSYEV('V', 'L', iblock_size, data_copy, iblock_size, eigenvalues, WORK, LWORK, INFO)
IF (INFO .NE. 0) THEN
CPABORT("DSYEV failed")
END IF
! Copy occupied eigenvectors
IF (almo_scf_env%domain_t(idomain, ispin)%ncols .NE. &
almo_scf_env%nocc_of_domain(idomain, ispin)) THEN
CPABORT("wrong domain structure")
END IF
CALL copy_submatrices(almo_scf_env%domain_t(idomain, ispin), &
subm_t(idomain), .FALSE.)
CALL copy_submatrix_data(data_copy(:, 1:almo_scf_env%nocc_of_domain(idomain, ispin)), &
subm_t(idomain))
!! Copy occupied eigenvalues if smearing requested
IF (almo_scf_env%smear) THEN
almo_scf_env%mo_energies(1 + SUM(almo_scf_env%nocc_of_domain(:idomain - 1, ispin)) &
:SUM(almo_scf_env%nocc_of_domain(:idomain, ispin)), ispin) &
= eigenvalues(1:almo_scf_env%nocc_of_domain(idomain, ispin))
END IF
DEALLOCATE (WORK)
DEALLOCATE (data_copy)
DEALLOCATE (eigenvalues)
END IF ! submatrix for the domain exists
END DO ! loop over domains
CALL release_submatrices(subm_ks_xx_orthog)
! convert orbitals to the AO basis set (from orthogonalized AOs)
CALL multiply_submatrices('N', 'N', 1.0_dp, almo_scf_env%domain_s_sqrt_inv(:, ispin), &
subm_t, 0.0_dp, almo_scf_env%domain_t(:, ispin))
CALL release_submatrices(subm_t)
! convert domain orbitals to a dbcsr matrix
CALL construct_dbcsr_from_submatrices( &
almo_scf_env%matrix_t(ispin), &
almo_scf_env%domain_t(:, ispin), &
almo_scf_env%quench_t(ispin))
CALL dbcsr_filter(almo_scf_env%matrix_t(ispin), &
almo_scf_env%eps_filter)
! TRY: add T0 component
!!CALL dbcsr_add(almo_scf_env%matrix_t(ispin),&
!! almo_scf_env%matrix_t_blk(ispin),1.0_dp,1.0_dp)
END DO ! spins
DEALLOCATE (subm_tmp)
DEALLOCATE (subm_ks_xx_orthog)
DEALLOCATE (subm_t)
CALL timestop(handle)
END SUBROUTINE almo_scf_ks_xx_to_tv_xx
! **************************************************************************************************
!> \brief computes ALMOs by diagonalizing the projected blocked KS matrix
!> uses the diagonalization code for blocks
!> computes both the occupied and virtual orbitals
!> \param almo_scf_env ...
!> \par History
!> 2011.07 created [Rustam Z Khaliullin]
!> 2018.09 smearing support [Ruben Staub]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_scf_ks_blk_to_tv_blk(almo_scf_env)
TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'almo_scf_ks_blk_to_tv_blk'
INTEGER :: handle, iblock_col, iblock_row, &
iblock_size, info, ispin, lwork, &
nocc_of_block, nvirt_of_block, orbital
LOGICAL :: block_needed
REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues, work
REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: data_copy
REAL(kind=dp), DIMENSION(:, :), POINTER :: data_p, p_new_block
TYPE(dbcsr_iterator_type) :: iter
TYPE(dbcsr_type) :: matrix_ks_blk_orthog, &
matrix_t_blk_orthog, matrix_tmp, &
matrix_v_blk_orthog
CALL timeset(routineN, handle)
IF (almo_scf_env%domain_layout_aos == almo_domain_layout_molecular .AND. &
almo_scf_env%mat_distr_aos == almo_mat_distr_atomic) THEN
CPABORT("a domain must be located entirely on a CPU")
END IF
DO ispin = 1, almo_scf_env%nspins
CALL dbcsr_create(matrix_tmp, template=almo_scf_env%matrix_ks_blk(ispin), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_create(matrix_ks_blk_orthog, template=almo_scf_env%matrix_ks_blk(ispin), &
matrix_type=dbcsr_type_no_symmetry)
! convert blocks to the orthogonal basis set
CALL dbcsr_multiply("N", "N", 1.0_dp, almo_scf_env%matrix_ks_blk(ispin), &
almo_scf_env%matrix_s_blk_sqrt_inv(1), 0.0_dp, matrix_tmp, &
filter_eps=almo_scf_env%eps_filter)
CALL dbcsr_multiply("N", "N", 1.0_dp, almo_scf_env%matrix_s_blk_sqrt_inv(1), &
matrix_tmp, 0.0_dp, matrix_ks_blk_orthog, &
filter_eps=almo_scf_env%eps_filter)
CALL dbcsr_release(matrix_tmp)
! create temporary matrices for occupied and virtual orbitals
! represented in the orthogonalized AOs basis set
CALL dbcsr_create(matrix_t_blk_orthog, template=almo_scf_env%matrix_t_blk(ispin))
CALL dbcsr_create(matrix_v_blk_orthog, template=almo_scf_env%matrix_v_full_blk(ispin))
CALL dbcsr_work_create(matrix_t_blk_orthog, work_mutable=.TRUE.)
CALL dbcsr_work_create(matrix_v_blk_orthog, work_mutable=.TRUE.)
CALL dbcsr_work_create(almo_scf_env%matrix_eoo(ispin), work_mutable=.TRUE.)
CALL dbcsr_work_create(almo_scf_env%matrix_evv_full(ispin), work_mutable=.TRUE.)
CALL dbcsr_iterator_start(iter, matrix_ks_blk_orthog)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, iblock_row, iblock_col, data_p, row_size=iblock_size)
IF (iblock_row .NE. iblock_col) THEN
CPABORT("off-diagonal block found")
END IF
block_needed = .TRUE.
IF (almo_scf_env%nocc_of_domain(iblock_col, ispin) .EQ. 0 .AND. &
almo_scf_env%nvirt_of_domain(iblock_col, ispin) .EQ. 0) THEN
block_needed = .FALSE.
END IF
IF (block_needed) THEN
! Prepare data
ALLOCATE (eigenvalues(iblock_size))
ALLOCATE (data_copy(iblock_size, iblock_size))
data_copy(:, :) = data_p(:, :)
! Query the optimal workspace for dsyev
LWORK = -1
ALLOCATE (WORK(MAX(1, LWORK)))
CALL DSYEV('V', 'L', iblock_size, data_copy, iblock_size, eigenvalues, WORK, LWORK, INFO)
LWORK = INT(WORK(1))
DEALLOCATE (WORK)
! Allocate the workspace and solve the eigenproblem
ALLOCATE (WORK(MAX(1, LWORK)))
CALL DSYEV('V', 'L', iblock_size, data_copy, iblock_size, eigenvalues, WORK, LWORK, INFO)
IF (INFO .NE. 0) THEN
CPABORT("DSYEV failed")
END IF