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almo_scf_qs.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 Interface between ALMO SCF and QS
!> \par History
!> 2011.05 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
MODULE almo_scf_qs
USE almo_scf_types, ONLY: almo_mat_dim_aobasis,&
almo_mat_dim_occ,&
almo_mat_dim_virt,&
almo_mat_dim_virt_disc,&
almo_mat_dim_virt_full,&
almo_scf_env_type
USE atomic_kind_types, ONLY: get_atomic_kind
USE cell_types, ONLY: cell_type,&
pbc
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_api, ONLY: &
dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, &
dbcsr_distribution_get, dbcsr_distribution_new, dbcsr_distribution_release, &
dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, &
dbcsr_get_num_blocks, dbcsr_get_stored_coordinates, dbcsr_multiply, dbcsr_p_type, &
dbcsr_put_block, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, &
dbcsr_work_create
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
cp_fm_struct_type
USE cp_fm_types, ONLY: cp_fm_create,&
cp_fm_release,&
cp_fm_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr,&
cp_logger_type
USE cp_units, ONLY: cp_unit_to_cp2k
USE input_constants, ONLY: almo_constraint_ao_overlap,&
almo_constraint_block_diagonal,&
almo_constraint_distance,&
almo_domain_layout_molecular,&
almo_mat_distr_atomic,&
almo_mat_distr_molecular,&
do_bondparm_covalent,&
do_bondparm_vdw
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_comm_type
USE molecule_types, ONLY: get_molecule_set_info,&
molecule_type
USE particle_types, ONLY: particle_type
USE qs_energy_types, ONLY: qs_energy_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type,&
set_qs_env
USE qs_ks_methods, ONLY: qs_ks_update_qs_env
USE qs_ks_types, ONLY: qs_ks_did_change,&
qs_ks_env_type,&
set_ks_env
USE qs_mo_types, ONLY: allocate_mo_set,&
deallocate_mo_set,&
init_mo_set,&
mo_set_type
USE qs_neighbor_list_types, ONLY: get_iterator_info,&
neighbor_list_iterate,&
neighbor_list_iterator_create,&
neighbor_list_iterator_p_type,&
neighbor_list_iterator_release,&
neighbor_list_set_p_type
USE qs_rho_methods, ONLY: qs_rho_update_rho
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_type
USE qs_scf_types, ONLY: qs_scf_env_type,&
scf_env_create
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'almo_scf_qs'
PUBLIC :: matrix_almo_create, &
almo_scf_construct_quencher, &
calculate_w_matrix_almo, &
init_almo_ks_matrix_via_qs, &
almo_scf_update_ks_energy, &
construct_qs_mos, &
matrix_qs_to_almo, &
almo_dm_to_almo_ks, &
almo_dm_to_qs_env
CONTAINS
! **************************************************************************************************
!> \brief create the ALMO matrix templates
!> \param matrix_new ...
!> \param matrix_qs ...
!> \param almo_scf_env ...
!> \param name_new ...
!> \param size_keys ...
!> \param symmetry_new ...
!> \param spin_key ...
!> \param init_domains ...
!> \par History
!> 2011.05 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE matrix_almo_create(matrix_new, matrix_qs, almo_scf_env, &
name_new, size_keys, symmetry_new, &
spin_key, init_domains)
TYPE(dbcsr_type) :: matrix_new, matrix_qs
TYPE(almo_scf_env_type), INTENT(IN) :: almo_scf_env
CHARACTER(len=*), INTENT(IN) :: name_new
INTEGER, DIMENSION(2), INTENT(IN) :: size_keys
CHARACTER, INTENT(IN) :: symmetry_new
INTEGER, INTENT(IN) :: spin_key
LOGICAL, INTENT(IN) :: init_domains
CHARACTER(len=*), PARAMETER :: routineN = 'matrix_almo_create'
INTEGER :: dimen, handle, hold, iatom, iblock_col, &
iblock_row, imol, mynode, natoms, &
nblkrows_tot, nlength, nmols, row
INTEGER, DIMENSION(:), POINTER :: blk_distr, blk_sizes, block_sizes_new, col_blk_size, &
col_distr_new, col_sizes_new, distr_new_array, row_blk_size, row_distr_new, row_sizes_new
LOGICAL :: active, one_dim_is_mo, tr
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: new_block
TYPE(dbcsr_distribution_type) :: dist_new, dist_qs
! dimension size: AO, MO, etc
! almo_mat_dim_aobasis - no. of AOs,
! almo_mat_dim_occ - no. of occupied MOs
! almo_mat_dim_domains - no. of domains
! symmetry type: dbcsr_type_no_symmetry, dbcsr_type_symmetric,
! dbcsr_type_antisymmetric, dbcsr_type_hermitian, dbcsr_type_antihermitian
! (see dbcsr_lib/dbcsr_types.F for other values)
! spin_key: either 1 or 2 (0 is allowed for matrics in the AO basis)
! TYPE(dbcsr_iterator_type) :: iter
! REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: allones
!-----------------------------------------------------------------------
CALL timeset(routineN, handle)
! RZK-warning The structure of the matrices can be optimized:
! 1. Diagonal matrices must be distributed evenly over the processes.
! This can be achieved by distributing cpus: 012012-rows and 001122-cols
! block_diagonal_flag is introduced but not used
! 2. Multiplication of diagonally dominant matrices will be faster
! if the diagonal blocks are local to the same processes.
! 3. Systems of molecules of drastically different sizes might need
! better distribution.
! obtain distribution from the qs matrix - it might be useful
! to get the structure of the AO dimensions
CALL dbcsr_get_info(matrix_qs, distribution=dist_qs)
natoms = almo_scf_env%natoms
nmols = almo_scf_env%nmolecules
DO dimen = 1, 2 ! 1 - row, 2 - column dimension
! distribution pattern is the same for all matrix types (ao, occ, virt)
IF (dimen == 1) THEN !rows
CALL dbcsr_distribution_get(dist_qs, row_dist=blk_distr)
ELSE !columns
CALL dbcsr_distribution_get(dist_qs, col_dist=blk_distr)
END IF
IF (size_keys(dimen) == almo_mat_dim_aobasis) THEN ! this dimension is AO
! structure of an AO dimension can be copied from matrix_qs
CALL dbcsr_get_info(matrix_qs, row_blk_size=blk_sizes)
! atomic clustering of AOs
IF (almo_scf_env%mat_distr_aos == almo_mat_distr_atomic) THEN
ALLOCATE (block_sizes_new(natoms), distr_new_array(natoms))
block_sizes_new(:) = blk_sizes(:)
distr_new_array(:) = blk_distr(:)
! molecular clustering of AOs
ELSE IF (almo_scf_env%mat_distr_aos == almo_mat_distr_molecular) THEN
ALLOCATE (block_sizes_new(nmols), distr_new_array(nmols))
block_sizes_new(:) = 0
DO iatom = 1, natoms
block_sizes_new(almo_scf_env%domain_index_of_atom(iatom)) = &
block_sizes_new(almo_scf_env%domain_index_of_atom(iatom)) + &
blk_sizes(iatom)
END DO
DO imol = 1, nmols
distr_new_array(imol) = &
blk_distr(almo_scf_env%first_atom_of_domain(imol))
END DO
ELSE
CPABORT("Illegal distribution")
END IF
ELSE ! this dimension is not AO
IF (size_keys(dimen) == almo_mat_dim_occ .OR. &
size_keys(dimen) == almo_mat_dim_virt .OR. &
size_keys(dimen) == almo_mat_dim_virt_disc .OR. &
size_keys(dimen) == almo_mat_dim_virt_full) THEN ! this dim is MO
! atomic clustering of MOs
IF (almo_scf_env%mat_distr_mos == almo_mat_distr_atomic) THEN
nlength = natoms
ALLOCATE (block_sizes_new(nlength))
block_sizes_new(:) = 0
IF (size_keys(dimen) == almo_mat_dim_occ) THEN
! currently distributing atomic distr of mos is not allowed
! RZK-warning define nocc_of_atom and nvirt_atom to implement it
!block_sizes_new(:)=almo_scf_env%nocc_of_atom(:,spin_key)
ELSE IF (size_keys(dimen) == almo_mat_dim_virt) THEN
!block_sizes_new(:)=almo_scf_env%nvirt_of_atom(:,spin_key)
END IF
! molecular clustering of MOs
ELSE IF (almo_scf_env%mat_distr_mos == almo_mat_distr_molecular) THEN
nlength = nmols
ALLOCATE (block_sizes_new(nlength))
IF (size_keys(dimen) == almo_mat_dim_occ) THEN
block_sizes_new(:) = almo_scf_env%nocc_of_domain(:, spin_key)
! Handle zero-electron fragments by adding one-orbital that
! must remain zero at all times
WHERE (block_sizes_new == 0) block_sizes_new = 1
ELSE IF (size_keys(dimen) == almo_mat_dim_virt_disc) THEN
block_sizes_new(:) = almo_scf_env%nvirt_disc_of_domain(:, spin_key)
ELSE IF (size_keys(dimen) == almo_mat_dim_virt_full) THEN
block_sizes_new(:) = almo_scf_env%nvirt_full_of_domain(:, spin_key)
ELSE IF (size_keys(dimen) == almo_mat_dim_virt) THEN
block_sizes_new(:) = almo_scf_env%nvirt_of_domain(:, spin_key)
END IF
ELSE
CPABORT("Illegal distribution")
END IF
ELSE
CPABORT("Illegal dimension")
END IF ! end choosing dim size (occ, virt)
! distribution for MOs is copied from AOs
ALLOCATE (distr_new_array(nlength))
! atomic clustering
IF (almo_scf_env%mat_distr_mos == almo_mat_distr_atomic) THEN
distr_new_array(:) = blk_distr(:)
! molecular clustering
ELSE IF (almo_scf_env%mat_distr_mos == almo_mat_distr_molecular) THEN
DO imol = 1, nmols
distr_new_array(imol) = &
blk_distr(almo_scf_env%first_atom_of_domain(imol))
END DO
END IF
END IF ! end choosing dimension size (AOs vs .NOT.AOs)
! create final arrays
IF (dimen == 1) THEN !rows
row_sizes_new => block_sizes_new
row_distr_new => distr_new_array
ELSE !columns
col_sizes_new => block_sizes_new
col_distr_new => distr_new_array
END IF
END DO ! both rows and columns are done
! Create the distribution
CALL dbcsr_distribution_new(dist_new, template=dist_qs, &
row_dist=row_distr_new, col_dist=col_distr_new, &
reuse_arrays=.TRUE.)
! Create the matrix
CALL dbcsr_create(matrix_new, name_new, &
dist_new, symmetry_new, &
row_sizes_new, col_sizes_new, reuse_arrays=.TRUE.)
CALL dbcsr_distribution_release(dist_new)
! fill out reqired blocks with 1.0_dp to tell the dbcsr library
! which blocks to keep
IF (init_domains) THEN
CALL dbcsr_distribution_get(dist_new, mynode=mynode)
CALL dbcsr_work_create(matrix_new, work_mutable=.TRUE.)
CALL dbcsr_get_info(matrix_new, nblkrows_total=nblkrows_tot, &
row_blk_size=row_blk_size, col_blk_size=col_blk_size)
! startQQQ - this part of the code scales quadratically
! therefore it is replaced with a less general but linear scaling algorithm below
! the quadratic algorithm is kept to be re-written later
!QQQCALL dbcsr_get_info(matrix_new, nblkrows_total=nblkrows_tot, nblkcols_total=nblkcols_tot)
!QQQDO row = 1, nblkrows_tot
!QQQ DO col = 1, nblkcols_tot
!QQQ tr = .FALSE.
!QQQ iblock_row = row
!QQQ iblock_col = col
!QQQ CALL dbcsr_get_stored_coordinates(matrix_new, iblock_row, iblock_col, tr, hold)
!QQQ IF(hold.EQ.mynode) THEN
!QQQ
!QQQ ! RZK-warning replace with a function which says if this
!QQQ ! distribution block is active or not
!QQQ ! Translate indeces of distribution blocks to domain blocks
!QQQ if (size_keys(1)==almo_mat_dim_aobasis) then
!QQQ domain_row=almo_scf_env%domain_index_of_ao_block(iblock_row)
!QQQ else if (size_keys(2)==almo_mat_dim_occ .OR. &
!QQQ size_keys(2)==almo_mat_dim_virt .OR. &
!QQQ size_keys(2)==almo_mat_dim_virt_disc .OR. &
!QQQ size_keys(2)==almo_mat_dim_virt_full) then
!QQQ domain_row=almo_scf_env%domain_index_of_mo_block(iblock_row)
!QQQ else
!QQQ CPErrorMessage(cp_failure_level,routineP,"Illegal dimension")
!QQQ CPPrecondition(.FALSE.,cp_failure_level,routineP,failure)
!QQQ endif
!QQQ if (size_keys(2)==almo_mat_dim_aobasis) then
!QQQ domain_col=almo_scf_env%domain_index_of_ao_block(iblock_col)
!QQQ else if (size_keys(2)==almo_mat_dim_occ .OR. &
!QQQ size_keys(2)==almo_mat_dim_virt .OR. &
!QQQ size_keys(2)==almo_mat_dim_virt_disc .OR. &
!QQQ size_keys(2)==almo_mat_dim_virt_full) then
!QQQ domain_col=almo_scf_env%domain_index_of_mo_block(iblock_col)
!QQQ else
!QQQ CPErrorMessage(cp_failure_level,routineP,"Illegal dimension")
!QQQ CPPrecondition(.FALSE.,cp_failure_level,routineP,failure)
!QQQ endif
!QQQ ! Finds if we need this block
!QQQ ! only the block-diagonal constraint is implemented here
!QQQ active=.false.
!QQQ if (domain_row==domain_col) active=.true.
!QQQ IF (active) THEN
!QQQ ALLOCATE (new_block(row_blk_size(iblock_row), col_blk_size(iblock_col)))
!QQQ new_block(:, :) = 1.0_dp
!QQQ CALL dbcsr_put_block(matrix_new, iblock_row, iblock_col, new_block)
!QQQ DEALLOCATE (new_block)
!QQQ ENDIF
!QQQ ENDIF ! mynode
!QQQ ENDDO
!QQQENDDO
!QQQtake care of zero-electron fragments
! endQQQ - end of the quadratic part
! start linear-scaling replacement:
! works only for molecular blocks AND molecular distributions
DO row = 1, nblkrows_tot
tr = .FALSE.
iblock_row = row
iblock_col = row
CALL dbcsr_get_stored_coordinates(matrix_new, iblock_row, iblock_col, hold)
IF (hold .EQ. mynode) THEN
active = .TRUE.
one_dim_is_mo = .FALSE.
DO dimen = 1, 2 ! 1 - row, 2 - column dimension
IF (size_keys(dimen) == almo_mat_dim_occ) one_dim_is_mo = .TRUE.
END DO
IF (one_dim_is_mo) THEN
IF (almo_scf_env%nocc_of_domain(row, spin_key) == 0) active = .FALSE.
END IF
one_dim_is_mo = .FALSE.
DO dimen = 1, 2
IF (size_keys(dimen) == almo_mat_dim_virt) one_dim_is_mo = .TRUE.
END DO
IF (one_dim_is_mo) THEN
IF (almo_scf_env%nvirt_of_domain(row, spin_key) == 0) active = .FALSE.
END IF
one_dim_is_mo = .FALSE.
DO dimen = 1, 2
IF (size_keys(dimen) == almo_mat_dim_virt_disc) one_dim_is_mo = .TRUE.
END DO
IF (one_dim_is_mo) THEN
IF (almo_scf_env%nvirt_disc_of_domain(row, spin_key) == 0) active = .FALSE.
END IF
one_dim_is_mo = .FALSE.
DO dimen = 1, 2
IF (size_keys(dimen) == almo_mat_dim_virt_full) one_dim_is_mo = .TRUE.
END DO
IF (one_dim_is_mo) THEN
IF (almo_scf_env%nvirt_full_of_domain(row, spin_key) == 0) active = .FALSE.
END IF
IF (active) THEN
ALLOCATE (new_block(row_blk_size(iblock_row), col_blk_size(iblock_col)))
new_block(:, :) = 1.0_dp
CALL dbcsr_put_block(matrix_new, iblock_row, iblock_col, new_block)
DEALLOCATE (new_block)
END IF
END IF ! mynode
END DO
! end lnear-scaling replacement
END IF ! init_domains
CALL dbcsr_finalize(matrix_new)
CALL timestop(handle)
END SUBROUTINE matrix_almo_create
! **************************************************************************************************
!> \brief convert between two types of matrices: QS style to ALMO style
!> \param matrix_qs ...
!> \param matrix_almo ...
!> \param mat_distr_aos ...
!> \par History
!> 2011.06 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE matrix_qs_to_almo(matrix_qs, matrix_almo, mat_distr_aos)
TYPE(dbcsr_type) :: matrix_qs, matrix_almo
INTEGER :: mat_distr_aos
CHARACTER(len=*), PARAMETER :: routineN = 'matrix_qs_to_almo'
INTEGER :: handle
TYPE(dbcsr_type) :: matrix_qs_nosym
CALL timeset(routineN, handle)
!RZK-warning if it's not a N(AO)xN(AO) matrix then stop
SELECT CASE (mat_distr_aos)
CASE (almo_mat_distr_atomic)
! automatic data_type conversion
CALL dbcsr_copy(matrix_almo, matrix_qs)
CASE (almo_mat_distr_molecular)
! desymmetrize the qs matrix
CALL dbcsr_create(matrix_qs_nosym, template=matrix_qs, matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_desymmetrize(matrix_qs, matrix_qs_nosym)
! perform the magic complete_redistribute
! before calling complete_redistribute set all blocks to zero
! otherwise the non-zero elements of the redistributed matrix,
! which are in zero-blocks of the original matrix, will remain
! in the final redistributed matrix. this is a bug in
! complete_redistribute. RZK-warning it should be later corrected by calling
! dbcsr_set to 0.0 from within complete_redistribute
CALL dbcsr_set(matrix_almo, 0.0_dp)
CALL dbcsr_complete_redistribute(matrix_qs_nosym, matrix_almo)
CALL dbcsr_release(matrix_qs_nosym)
CASE DEFAULT
CPABORT("")
END SELECT
CALL timestop(handle)
END SUBROUTINE matrix_qs_to_almo
! **************************************************************************************************
!> \brief convert between two types of matrices: ALMO style to QS style
!> \param matrix_almo ...
!> \param matrix_qs ...
!> \param mat_distr_aos ...
!> \par History
!> 2011.06 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE matrix_almo_to_qs(matrix_almo, matrix_qs, mat_distr_aos)
TYPE(dbcsr_type) :: matrix_almo, matrix_qs
INTEGER, INTENT(IN) :: mat_distr_aos
CHARACTER(len=*), PARAMETER :: routineN = 'matrix_almo_to_qs'
INTEGER :: handle
TYPE(dbcsr_type) :: matrix_almo_redist
CALL timeset(routineN, handle)
! RZK-warning if it's not a N(AO)xN(AO) matrix then stop
SELECT CASE (mat_distr_aos)
CASE (almo_mat_distr_atomic)
CALL dbcsr_copy(matrix_qs, matrix_almo, keep_sparsity=.TRUE.)
CASE (almo_mat_distr_molecular)
CALL dbcsr_create(matrix_almo_redist, template=matrix_qs)
CALL dbcsr_complete_redistribute(matrix_almo, matrix_almo_redist)
CALL dbcsr_set(matrix_qs, 0.0_dp)
CALL dbcsr_copy(matrix_qs, matrix_almo_redist, keep_sparsity=.TRUE.)
CALL dbcsr_release(matrix_almo_redist)
CASE DEFAULT
CPABORT("")
END SELECT
CALL timestop(handle)
END SUBROUTINE matrix_almo_to_qs
! **************************************************************************************************
!> \brief Initialization of the QS and ALMO KS matrix
!> \param qs_env ...
!> \param matrix_ks ...
!> \param mat_distr_aos ...
!> \param eps_filter ...
!> \par History
!> 2011.05 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE init_almo_ks_matrix_via_qs(qs_env, matrix_ks, mat_distr_aos, eps_filter)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(dbcsr_type), DIMENSION(:) :: matrix_ks
INTEGER :: mat_distr_aos
REAL(KIND=dp) :: eps_filter
CHARACTER(len=*), PARAMETER :: routineN = 'init_almo_ks_matrix_via_qs'
INTEGER :: handle, ispin, nspin
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_qs_ks, matrix_qs_s
TYPE(dft_control_type), POINTER :: dft_control
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_orb
TYPE(qs_ks_env_type), POINTER :: ks_env
CALL timeset(routineN, handle)
NULLIFY (sab_orb)
! get basic quantities from the qs_env
CALL get_qs_env(qs_env, &
dft_control=dft_control, &
matrix_s=matrix_qs_s, &
matrix_ks=matrix_qs_ks, &
ks_env=ks_env, &
sab_orb=sab_orb)
nspin = dft_control%nspins
! create matrix_ks in the QS env if necessary
IF (.NOT. ASSOCIATED(matrix_qs_ks)) THEN
CALL dbcsr_allocate_matrix_set(matrix_qs_ks, nspin)
DO ispin = 1, nspin
ALLOCATE (matrix_qs_ks(ispin)%matrix)
CALL dbcsr_create(matrix_qs_ks(ispin)%matrix, &
template=matrix_qs_s(1)%matrix)
CALL cp_dbcsr_alloc_block_from_nbl(matrix_qs_ks(ispin)%matrix, sab_orb)
CALL dbcsr_set(matrix_qs_ks(ispin)%matrix, 0.0_dp)
END DO
CALL set_ks_env(ks_env, matrix_ks=matrix_qs_ks)
END IF
! copy to ALMO
DO ispin = 1, nspin
CALL matrix_qs_to_almo(matrix_qs_ks(ispin)%matrix, matrix_ks(ispin), mat_distr_aos)
CALL dbcsr_filter(matrix_ks(ispin), eps_filter)
END DO
CALL timestop(handle)
END SUBROUTINE init_almo_ks_matrix_via_qs
! **************************************************************************************************
!> \brief Create MOs in the QS env to be able to return ALMOs to QS
!> \param qs_env ...
!> \param almo_scf_env ...
!> \par History
!> 2016.12 created [Yifei Shi]
!> \author Yifei Shi
! **************************************************************************************************
SUBROUTINE construct_qs_mos(qs_env, almo_scf_env)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
CHARACTER(len=*), PARAMETER :: routineN = 'construct_qs_mos'
INTEGER :: handle, ispin, ncol_fm, nrow_fm
TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
TYPE(cp_fm_type) :: mo_fm_copy
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
TYPE(qs_scf_env_type), POINTER :: scf_env
CALL timeset(routineN, handle)
! create and init scf_env (this is necessary to return MOs to qs)
NULLIFY (mos, fm_struct_tmp, scf_env)
ALLOCATE (scf_env)
CALL scf_env_create(scf_env)
!CALL qs_scf_env_initialize(qs_env, scf_env)
CALL set_qs_env(qs_env, scf_env=scf_env)
CALL get_qs_env(qs_env, dft_control=dft_control, mos=mos)
CALL dbcsr_get_info(almo_scf_env%matrix_t(1), nfullrows_total=nrow_fm, nfullcols_total=ncol_fm)
! allocate and init mo_set
DO ispin = 1, almo_scf_env%nspins
! Currently only fm version of mo_set is usable.
! First transform the matrix_t to fm version
! Empty the containers to prevent memory leaks
CALL deallocate_mo_set(mos(ispin))
CALL allocate_mo_set(mo_set=mos(ispin), &
nao=nrow_fm, &
nmo=ncol_fm, &
nelectron=almo_scf_env%nelectrons_total, &
n_el_f=REAL(almo_scf_env%nelectrons_total, dp), &
maxocc=2.0_dp, &
flexible_electron_count=dft_control%relax_multiplicity)
CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nrow_fm, ncol_global=ncol_fm, &
context=almo_scf_env%blacs_env, &
para_env=almo_scf_env%para_env)
CALL cp_fm_create(mo_fm_copy, fm_struct_tmp, name="t_orthogonal_converted_to_fm")
CALL cp_fm_struct_release(fm_struct_tmp)
!CALL copy_dbcsr_to_fm(almo_scf_env%matrix_t(ispin), mo_fm_copy)
CALL init_mo_set(mos(ispin), fm_ref=mo_fm_copy, name='fm_mo')
CALL cp_fm_release(mo_fm_copy)
END DO
CALL timestop(handle)
END SUBROUTINE construct_qs_mos
! **************************************************************************************************
!> \brief return density matrix to the qs_env
!> \param qs_env ...
!> \param matrix_p ...
!> \param mat_distr_aos ...
!> \par History
!> 2011.05 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_dm_to_qs_env(qs_env, matrix_p, mat_distr_aos)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(dbcsr_type), DIMENSION(:) :: matrix_p
INTEGER, INTENT(IN) :: mat_distr_aos
CHARACTER(len=*), PARAMETER :: routineN = 'almo_dm_to_qs_env'
INTEGER :: handle, ispin, nspins
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
TYPE(qs_rho_type), POINTER :: rho
CALL timeset(routineN, handle)
NULLIFY (rho, rho_ao)
nspins = SIZE(matrix_p)
CALL get_qs_env(qs_env, rho=rho)
CALL qs_rho_get(rho, rho_ao=rho_ao)
! set the new density matrix
DO ispin = 1, nspins
CALL matrix_almo_to_qs(matrix_p(ispin), &
rho_ao(ispin)%matrix, &
mat_distr_aos)
END DO
CALL qs_rho_update_rho(rho, qs_env=qs_env)
CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
CALL timestop(handle)
END SUBROUTINE almo_dm_to_qs_env
! **************************************************************************************************
!> \brief uses the ALMO density matrix
!> to compute KS matrix (inside QS environment) and the new energy
!> \param qs_env ...
!> \param matrix_p ...
!> \param energy_total ...
!> \param mat_distr_aos ...
!> \param smear ...
!> \param kTS_sum ...
!> \par History
!> 2011.05 created [Rustam Z Khaliullin]
!> 2018.09 smearing support [Ruben Staub]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_dm_to_qs_ks(qs_env, matrix_p, energy_total, mat_distr_aos, smear, kTS_sum)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(dbcsr_type), DIMENSION(:) :: matrix_p
REAL(KIND=dp) :: energy_total
INTEGER, INTENT(IN) :: mat_distr_aos
LOGICAL, INTENT(IN), OPTIONAL :: smear
REAL(KIND=dp), INTENT(IN), OPTIONAL :: kTS_sum
CHARACTER(len=*), PARAMETER :: routineN = 'almo_dm_to_qs_ks'
INTEGER :: handle
LOGICAL :: smearing
REAL(KIND=dp) :: entropic_term
TYPE(qs_energy_type), POINTER :: energy
CALL timeset(routineN, handle)
IF (PRESENT(smear)) THEN
smearing = smear
ELSE
smearing = .FALSE.
END IF
IF (PRESENT(kTS_sum)) THEN
entropic_term = kTS_sum
ELSE
entropic_term = 0.0_dp
END IF
NULLIFY (energy)
CALL get_qs_env(qs_env, energy=energy)
CALL almo_dm_to_qs_env(qs_env, matrix_p, mat_distr_aos)
CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE., just_energy=.FALSE., &
print_active=.TRUE.)
!! Add electronic entropy contribution if smearing is requested
!! Previous QS entropy is replaced by the sum of the entropy for each spin
IF (smearing) THEN
energy%total = energy%total - energy%kTS + entropic_term
END IF
energy_total = energy%total
CALL timestop(handle)
END SUBROUTINE almo_dm_to_qs_ks
! **************************************************************************************************
!> \brief uses the ALMO density matrix
!> to compute ALMO KS matrix and the new energy
!> \param qs_env ...
!> \param matrix_p ...
!> \param matrix_ks ...
!> \param energy_total ...
!> \param eps_filter ...
!> \param mat_distr_aos ...
!> \param smear ...
!> \param kTS_sum ...
!> \par History
!> 2011.05 created [Rustam Z Khaliullin]
!> 2018.09 smearing support [Ruben Staub]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_dm_to_almo_ks(qs_env, matrix_p, matrix_ks, energy_total, eps_filter, &
mat_distr_aos, smear, kTS_sum)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(dbcsr_type), DIMENSION(:) :: matrix_p, matrix_ks
REAL(KIND=dp) :: energy_total, eps_filter
INTEGER, INTENT(IN) :: mat_distr_aos
LOGICAL, INTENT(IN), OPTIONAL :: smear
REAL(KIND=dp), INTENT(IN), OPTIONAL :: kTS_sum
CHARACTER(len=*), PARAMETER :: routineN = 'almo_dm_to_almo_ks'
INTEGER :: handle, ispin, nspins
LOGICAL :: smearing
REAL(KIND=dp) :: entropic_term
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_qs_ks
CALL timeset(routineN, handle)
IF (PRESENT(smear)) THEN
smearing = smear
ELSE
smearing = .FALSE.
END IF
IF (PRESENT(kTS_sum)) THEN
entropic_term = kTS_sum
ELSE
entropic_term = 0.0_dp
END IF
! update KS matrix in the QS env
CALL almo_dm_to_qs_ks(qs_env, matrix_p, energy_total, mat_distr_aos, &
smear=smearing, &
kTS_sum=entropic_term)
nspins = SIZE(matrix_ks)
! get KS matrix from the QS env and convert to the ALMO format
CALL get_qs_env(qs_env, matrix_ks=matrix_qs_ks)
DO ispin = 1, nspins
CALL matrix_qs_to_almo(matrix_qs_ks(ispin)%matrix, matrix_ks(ispin), mat_distr_aos)
CALL dbcsr_filter(matrix_ks(ispin), eps_filter)
END DO
CALL timestop(handle)
END SUBROUTINE almo_dm_to_almo_ks
! **************************************************************************************************
!> \brief update qs_env total energy
!> \param qs_env ...
!> \param energy ...
!> \param energy_singles_corr ...
!> \par History
!> 2013.03 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_scf_update_ks_energy(qs_env, energy, energy_singles_corr)
TYPE(qs_environment_type), POINTER :: qs_env
REAL(KIND=dp), INTENT(IN), OPTIONAL :: energy, energy_singles_corr
TYPE(qs_energy_type), POINTER :: qs_energy
CALL get_qs_env(qs_env, energy=qs_energy)
IF (PRESENT(energy_singles_corr)) THEN
qs_energy%singles_corr = energy_singles_corr
ELSE
qs_energy%singles_corr = 0.0_dp
END IF
IF (PRESENT(energy)) THEN
qs_energy%total = energy
END IF
qs_energy%total = qs_energy%total + qs_energy%singles_corr
END SUBROUTINE almo_scf_update_ks_energy
! **************************************************************************************************
!> \brief Creates the matrix that imposes absolute locality on MOs
!> \param qs_env ...
!> \param almo_scf_env ...
!> \par History
!> 2011.11 created [Rustam Z. Khaliullin]
!> \author Rustam Z. Khaliullin
! **************************************************************************************************
SUBROUTINE almo_scf_construct_quencher(qs_env, almo_scf_env)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
CHARACTER(len=*), PARAMETER :: routineN = 'almo_scf_construct_quencher'
CHARACTER :: sym
INTEGER :: col, contact_atom_1, contact_atom_2, domain_col, domain_map_local_entries, &
domain_row, global_entries, global_list_length, grid1, GroupID, handle, hold, iatom, &
iatom2, iblock_col, iblock_row, idomain, idomain2, ientry, igrid, ineig, ineighbor, &
iNode, inode2, ipair, ispin, jatom, jatom2, jdomain2, local_list_length, &
max_domain_neighbors, max_neig, mynode, nblkcols_tot, nblkrows_tot, nblks, ndomains, &
neig_temp, nnode2, nNodes, row, unit_nr
INTEGER, ALLOCATABLE, DIMENSION(:) :: current_number_neighbors, domain_entries_cpu, &
domain_map_global, domain_map_local, first_atom_of_molecule, global_list, &
last_atom_of_molecule, list_length_cpu, list_offset_cpu, local_list, offset_for_cpu
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: domain_grid, domain_neighbor_list, &
domain_neighbor_list_excessive
INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
LOGICAL :: already_listed, block_active, &
delayed_increment, found, &
max_neig_fails, tr
REAL(KIND=dp) :: contact1_radius, contact2_radius, &
distance, distance_squared, overlap, &
r0, r1, s0, s1, trial_distance_squared
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: new_block
REAL(KIND=dp), DIMENSION(3) :: rab
REAL(KIND=dp), DIMENSION(:, :), POINTER :: p_old_block
TYPE(cell_type), POINTER :: cell
TYPE(cp_logger_type), POINTER :: logger
TYPE(dbcsr_distribution_type) :: dist
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
TYPE(dbcsr_type) :: matrix_s_sym
TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
TYPE(mp_comm_type) :: group
TYPE(neighbor_list_iterator_p_type), &
DIMENSION(:), POINTER :: nl_iterator, nl_iterator2
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_almo
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
CALL timeset(routineN, handle)
! get a useful output_unit
logger => cp_get_default_logger()
IF (logger%para_env%is_source()) THEN
unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
ELSE
unit_nr = -1
END IF
ndomains = almo_scf_env%ndomains
CALL get_qs_env(qs_env=qs_env, &
particle_set=particle_set, &
molecule_set=molecule_set, &
cell=cell, &
matrix_s=matrix_s, &
sab_almo=sab_almo)
! if we are dealing with molecules get info about them
IF (almo_scf_env%domain_layout_mos == almo_domain_layout_molecular .OR. &
almo_scf_env%domain_layout_aos == almo_domain_layout_molecular) THEN
ALLOCATE (first_atom_of_molecule(almo_scf_env%nmolecules))
ALLOCATE (last_atom_of_molecule(almo_scf_env%nmolecules))
CALL get_molecule_set_info(molecule_set, &
mol_to_first_atom=first_atom_of_molecule, &
mol_to_last_atom=last_atom_of_molecule)
END IF
! create a symmetrized copy of the ao overlap
CALL dbcsr_create(matrix_s_sym, &
template=almo_scf_env%matrix_s(1), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_get_info(almo_scf_env%matrix_s(1), &
matrix_type=sym)
IF (sym .EQ. dbcsr_type_no_symmetry) THEN
CALL dbcsr_copy(matrix_s_sym, almo_scf_env%matrix_s(1))
ELSE
CALL dbcsr_desymmetrize(almo_scf_env%matrix_s(1), &
matrix_s_sym)
END IF
ALLOCATE (almo_scf_env%quench_t(almo_scf_env%nspins))
ALLOCATE (almo_scf_env%domain_map(almo_scf_env%nspins))
!DO ispin=1,almo_scf_env%nspins
ispin = 1
! create the sparsity template for the occupied orbitals
CALL matrix_almo_create(matrix_new=almo_scf_env%quench_t(ispin), &
matrix_qs=matrix_s(1)%matrix, &
almo_scf_env=almo_scf_env, &
name_new="T_QUENCHER", &
size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_occ/), &
symmetry_new=dbcsr_type_no_symmetry, &
spin_key=ispin, &
init_domains=.FALSE.)
! initialize distance quencher
CALL dbcsr_work_create(almo_scf_env%quench_t(ispin), work_mutable=.TRUE.)
CALL dbcsr_get_info(almo_scf_env%quench_t(ispin), distribution=dist, &
nblkrows_total=nblkrows_tot, nblkcols_total=nblkcols_tot)
CALL dbcsr_distribution_get(dist, numnodes=nNodes, group=GroupID, mynode=mynode)
CALL group%set_handle(groupid)
! create global atom neighbor list from the local lists
! first, calculate number of local pairs
local_list_length = 0
CALL neighbor_list_iterator_create(nl_iterator, sab_almo)
DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
! nnode - total number of neighbors for iatom
! inode - current neighbor count
CALL get_iterator_info(nl_iterator, &
iatom=iatom2, jatom=jatom2, inode=inode2, nnode=nnode2)
!WRITE(*,*) "GET INFO: ",iatom2, jatom2, inode2, nnode2
IF (inode2 == 1) THEN
local_list_length = local_list_length + nnode2
END IF
END DO
CALL neighbor_list_iterator_release(nl_iterator)
! second, extract the local list to an array
ALLOCATE (local_list(2*local_list_length))
local_list(:) = 0
local_list_length = 0
CALL neighbor_list_iterator_create(nl_iterator2, sab_almo)
DO WHILE (neighbor_list_iterate(nl_iterator2) == 0)
CALL get_iterator_info(nl_iterator2, &
iatom=iatom2, jatom=jatom2)
local_list(2*local_list_length + 1) = iatom2
local_list(2*local_list_length + 2) = jatom2
local_list_length = local_list_length + 1
END DO ! end loop over pairs of atoms
CALL neighbor_list_iterator_release(nl_iterator2)
! third, communicate local length to the other nodes
ALLOCATE (list_length_cpu(nNodes), list_offset_cpu(nNodes))
CALL group%allgather(2*local_list_length, list_length_cpu)
! fourth, create a global list
list_offset_cpu(1) = 0
DO iNode = 2, nNodes
list_offset_cpu(iNode) = list_offset_cpu(iNode - 1) + &
list_length_cpu(iNode - 1)
END DO
global_list_length = list_offset_cpu(nNodes) + list_length_cpu(nNodes)
! fifth, communicate all list data
ALLOCATE (global_list(global_list_length))
CALL group%allgatherv(local_list, global_list, &
list_length_cpu, list_offset_cpu)
DEALLOCATE (list_length_cpu, list_offset_cpu)
DEALLOCATE (local_list)
! calculate maximum number of atoms surrounding the domain
ALLOCATE (current_number_neighbors(almo_scf_env%ndomains))
current_number_neighbors(:) = 0
global_list_length = global_list_length/2
DO ipair = 1, global_list_length
iatom2 = global_list(2*(ipair - 1) + 1)
jatom2 = global_list(2*(ipair - 1) + 2)
idomain2 = almo_scf_env%domain_index_of_atom(iatom2)
jdomain2 = almo_scf_env%domain_index_of_atom(jatom2)