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almo_scf_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 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_get_diag, dbcsr_get_info, &
dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_print, dbcsr_put_block, &
dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_reserve_diag_blocks, 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_dbcsr_contrib, ONLY: dbcsr_frobenius_norm,&
dbcsr_init_random
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,&
invmat_symm
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
CALL dbcsr_reserve_all_blocks(matrix)
CALL dbcsr_set(matrix, 1.0_dp)
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
CALL dbcsr_get_info(almo_scf_env%quench_t(ispin), nblkcols_total=ndomains)
! 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) CPABORT("DSYEV failed")
! 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, new_block
REAL(kind=dp), DIMENSION(:, :), POINTER :: data_p
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) CPABORT("DSYEV failed")
!!! RZK-warning !!!
!!! IT IS EXTREMELY IMPORTANT THAT THE DIAGONAL BLOCKS OF THE !!!
!!! FOLLOWING MATRICES ARE LOCATED ON THE SAME NODES WITH !!!
!!! THE CORRESPONDING DIAGONAL BLOCKS OF THE FOCK MATRIX: !!!
!!! T, V, E_o, E_v
! copy eigenvectors into two dbcsr matrices - occupied and virtuals
nocc_of_block = almo_scf_env%nocc_of_domain(iblock_col, ispin)
IF (nocc_of_block .GT. 0) THEN
CALL dbcsr_put_block(matrix_t_blk_orthog, iblock_row, iblock_col, &
block=data_copy(:, 1:nocc_of_block))
! copy eigenvalues into diagonal dbcsr matrix - Eoo
ALLOCATE (new_block(nocc_of_block, nocc_of_block))
new_block(:, :) = 0.0_dp
DO orbital = 1, nocc_of_block
new_block(orbital, orbital) = eigenvalues(orbital)
END DO
CALL dbcsr_put_block(almo_scf_env%matrix_eoo(ispin), iblock_row, iblock_col, new_block)
DEALLOCATE (new_block)
!! Retrieve occupied MOs energies for smearing purpose, if requested
!! RS-WARNING: Hack to retrieve the occupied energies, since matrix_eoo seems to be ill-defined
!! for multiprocessing (any idea for fix?)
!! RS-WARNING: This section is not suitable for parallel run !!!
!! (but usually fails less than retrieving the diagonal of matrix_eoo)
!! RS-WARNING: This method will likely keep the energies of the initial guess if run in parallel
!! (which is still a reasonable smearing in most cases...)
IF (almo_scf_env%smear) THEN
DO orbital = 1, nocc_of_block
almo_scf_env%mo_energies(SUM(almo_scf_env%nocc_of_domain(:iblock_row - 1, ispin)) + orbital, &