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almo_scf.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 Routines for all ALMO-based SCF methods
!> 'RZK-warning' marks unresolved issues
!> \par History
!> 2011.05 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
MODULE almo_scf
USE almo_scf_methods, ONLY: almo_scf_p_blk_to_t_blk,&
almo_scf_t_rescaling,&
almo_scf_t_to_proj,&
distribute_domains,&
orthogonalize_mos
USE almo_scf_optimizer, ONLY: almo_scf_block_diagonal,&
almo_scf_construct_nlmos,&
almo_scf_xalmo_eigensolver,&
almo_scf_xalmo_pcg,&
almo_scf_xalmo_trustr
USE almo_scf_qs, ONLY: almo_dm_to_almo_ks,&
almo_scf_construct_quencher,&
calculate_w_matrix_almo,&
construct_qs_mos,&
init_almo_ks_matrix_via_qs,&
matrix_almo_create,&
matrix_qs_to_almo
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,&
optimizer_options_type,&
print_optimizer_options
USE atomic_kind_types, ONLY: atomic_kind_type
USE bibliography, ONLY: Khaliullin2013,&
Kolafa2004,&
Kuhne2007,&
Scheiber2018,&
Staub2019,&
cite_reference
USE cp_blacs_env, ONLY: cp_blacs_env_release
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_api, ONLY: &
dbcsr_add, dbcsr_add_on_diag, dbcsr_binary_read, dbcsr_checksum, dbcsr_copy, dbcsr_create, &
dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_get_info, &
dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, dbcsr_release, &
dbcsr_reserve_all_blocks, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, &
dbcsr_type_symmetric, dbcsr_work_create
USE cp_dbcsr_contrib, ONLY: dbcsr_init_random
USE cp_dbcsr_diag, ONLY: cp_dbcsr_syevd
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
USE cp_fm_types, ONLY: cp_fm_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr,&
cp_logger_type
USE domain_submatrix_methods, ONLY: init_submatrices,&
release_submatrices
USE input_constants, ONLY: &
almo_deloc_none, almo_deloc_scf, almo_deloc_x, almo_deloc_x_then_scf, &
almo_deloc_xalmo_1diag, almo_deloc_xalmo_scf, almo_deloc_xalmo_x, almo_deloc_xk, &
almo_domain_layout_molecular, almo_mat_distr_atomic, almo_mat_distr_molecular, &
almo_scf_diag, almo_scf_dm_sign, almo_scf_pcg, almo_scf_skip, almo_scf_trustr, &
atomic_guess, molecular_guess, optimizer_diis, optimizer_lin_eq_pcg, optimizer_pcg, &
optimizer_trustr, restart_guess, smear_fermi_dirac, virt_full, virt_number, virt_occ_size, &
xalmo_case_block_diag, xalmo_case_fully_deloc, xalmo_case_normal, xalmo_trial_r0_out
USE input_section_types, ONLY: section_vals_type
USE iterate_matrix, ONLY: invert_Hotelling,&
matrix_sqrt_Newton_Schulz
USE kinds, ONLY: default_path_length,&
dp
USE mathlib, ONLY: binomial
USE message_passing, ONLY: mp_comm_type,&
mp_para_env_release,&
mp_para_env_type
USE molecule_types, ONLY: get_molecule_set_info,&
molecule_type
USE mscfg_types, ONLY: get_matrix_from_submatrices,&
molecular_scf_guess_env_type
USE particle_types, ONLY: particle_type
USE qs_atomic_block, ONLY: calculate_atomic_block_dm
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_initial_guess, ONLY: calculate_mopac_dm
USE qs_kind_types, ONLY: qs_kind_type
USE qs_mo_types, ONLY: get_mo_set,&
mo_set_type
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_type
USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
USE qs_scf_types, ONLY: qs_scf_env_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'almo_scf'
PUBLIC :: almo_entry_scf
LOGICAL, PARAMETER :: debug_mode = .FALSE.
LOGICAL, PARAMETER :: safe_mode = .FALSE.
CONTAINS
! **************************************************************************************************
!> \brief The entry point into ALMO SCF routines
!> \param qs_env pointer to the QS environment
!> \param calc_forces calculate forces?
!> \par History
!> 2011.05 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_entry_scf(qs_env, calc_forces)
TYPE(qs_environment_type), POINTER :: qs_env
LOGICAL, INTENT(IN) :: calc_forces
CHARACTER(len=*), PARAMETER :: routineN = 'almo_entry_scf'
INTEGER :: handle
TYPE(almo_scf_env_type), POINTER :: almo_scf_env
CALL timeset(routineN, handle)
CALL cite_reference(Khaliullin2013)
! get a pointer to the almo environment
CALL get_qs_env(qs_env, almo_scf_env=almo_scf_env)
! initialize scf
CALL almo_scf_init(qs_env, almo_scf_env, calc_forces)
! create the initial guess for ALMOs
CALL almo_scf_initial_guess(qs_env, almo_scf_env)
! perform SCF for block diagonal ALMOs
CALL almo_scf_main(qs_env, almo_scf_env)
! allow electron delocalization
CALL almo_scf_delocalization(qs_env, almo_scf_env)
! construct NLMOs
CALL construct_nlmos(qs_env, almo_scf_env)
! electron correlation methods
!CALL almo_correlation_main(qs_env,almo_scf_env)
! do post scf processing
CALL almo_scf_post(qs_env, almo_scf_env)
! clean up the mess
CALL almo_scf_clean_up(almo_scf_env)
CALL timestop(handle)
END SUBROUTINE almo_entry_scf
! **************************************************************************************************
!> \brief Initialization of the almo_scf_env_type.
!> \param qs_env ...
!> \param almo_scf_env ...
!> \param calc_forces ...
!> \par History
!> 2011.05 created [Rustam Z Khaliullin]
!> 2018.09 smearing support [Ruben Staub]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
LOGICAL, INTENT(IN) :: calc_forces
CHARACTER(len=*), PARAMETER :: routineN = 'almo_scf_init'
INTEGER :: ao, handle, i, iao, idomain, ispin, &
multip, naos, natoms, ndomains, nelec, &
nelec_a, nelec_b, nmols, nspins, &
unit_nr
TYPE(cp_logger_type), POINTER :: logger
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
TYPE(dft_control_type), POINTER :: dft_control
TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
TYPE(section_vals_type), POINTER :: input
CALL timeset(routineN, handle)
! define the 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
! set optimizers' types
almo_scf_env%opt_block_diag_diis%optimizer_type = optimizer_diis
almo_scf_env%opt_block_diag_pcg%optimizer_type = optimizer_pcg
almo_scf_env%opt_xalmo_diis%optimizer_type = optimizer_diis
almo_scf_env%opt_xalmo_pcg%optimizer_type = optimizer_pcg
almo_scf_env%opt_xalmo_trustr%optimizer_type = optimizer_trustr
almo_scf_env%opt_nlmo_pcg%optimizer_type = optimizer_pcg
almo_scf_env%opt_block_diag_trustr%optimizer_type = optimizer_trustr
almo_scf_env%opt_xalmo_newton_pcg_solver%optimizer_type = optimizer_lin_eq_pcg
! get info from the qs_env
CALL get_qs_env(qs_env, &
nelectron_total=almo_scf_env%nelectrons_total, &
matrix_s=matrix_s, &
dft_control=dft_control, &
molecule_set=molecule_set, &
input=input, &
has_unit_metric=almo_scf_env%orthogonal_basis, &
para_env=almo_scf_env%para_env, &
blacs_env=almo_scf_env%blacs_env, &
nelectron_spin=almo_scf_env%nelectrons_spin)
CALL almo_scf_env%para_env%retain()
CALL almo_scf_env%blacs_env%retain()
! copy basic quantities
almo_scf_env%nspins = dft_control%nspins
almo_scf_env%nmolecules = SIZE(molecule_set)
CALL dbcsr_get_info(matrix_s(1)%matrix, &
nfullrows_total=almo_scf_env%naos, nblkrows_total=almo_scf_env%natoms)
!! retrieve smearing parameters, and check compatibility of methods requested
almo_scf_env%smear = dft_control%smear
IF (almo_scf_env%smear) THEN
CALL cite_reference(Staub2019)
IF ((almo_scf_env%almo_update_algorithm .NE. almo_scf_diag) .OR. &
((almo_scf_env%deloc_method .NE. almo_deloc_none) .AND. &
(almo_scf_env%xalmo_update_algorithm .NE. almo_scf_diag))) THEN
CPABORT("ALMO smearing is currently implemented for DIAG algorithm only")
END IF
IF (qs_env%scf_control%smear%method .NE. smear_fermi_dirac) THEN
CPABORT("Only Fermi-Dirac smearing is currently compatible with ALMO")
END IF
almo_scf_env%smear_e_temp = qs_env%scf_control%smear%electronic_temperature
IF ((almo_scf_env%mat_distr_aos .NE. almo_mat_distr_molecular) .OR. &
(almo_scf_env%domain_layout_mos .NE. almo_domain_layout_molecular)) THEN
CPABORT("ALMO smearing was designed to work with molecular fragments only")
END IF
END IF
! convenient local varibales
nspins = almo_scf_env%nspins
nmols = almo_scf_env%nmolecules
natoms = almo_scf_env%natoms
naos = almo_scf_env%naos
! Define groups: either atomic or molecular
IF (almo_scf_env%domain_layout_mos == almo_domain_layout_molecular) THEN
almo_scf_env%ndomains = almo_scf_env%nmolecules
ELSE
almo_scf_env%ndomains = almo_scf_env%natoms
END IF
! allocate domain descriptors
ndomains = almo_scf_env%ndomains
ALLOCATE (almo_scf_env%domain_index_of_atom(natoms))
ALLOCATE (almo_scf_env%domain_index_of_ao(naos))
ALLOCATE (almo_scf_env%first_atom_of_domain(ndomains))
ALLOCATE (almo_scf_env%last_atom_of_domain(ndomains))
ALLOCATE (almo_scf_env%nbasis_of_domain(ndomains))
ALLOCATE (almo_scf_env%nocc_of_domain(ndomains, nspins)) !! with smearing, nb of available orbitals for occupation
ALLOCATE (almo_scf_env%real_ne_of_domain(ndomains, nspins)) !! with smearing, nb of fully-occupied orbitals
ALLOCATE (almo_scf_env%nvirt_full_of_domain(ndomains, nspins))
ALLOCATE (almo_scf_env%nvirt_of_domain(ndomains, nspins))
ALLOCATE (almo_scf_env%nvirt_disc_of_domain(ndomains, nspins))
ALLOCATE (almo_scf_env%mu_of_domain(ndomains, nspins))
ALLOCATE (almo_scf_env%cpu_of_domain(ndomains))
ALLOCATE (almo_scf_env%charge_of_domain(ndomains))
ALLOCATE (almo_scf_env%multiplicity_of_domain(ndomains))
! fill out domain descriptors and group descriptors
IF (almo_scf_env%domain_layout_mos == almo_domain_layout_molecular) THEN
! get domain info from molecule_set
CALL get_molecule_set_info(molecule_set, &
atom_to_mol=almo_scf_env%domain_index_of_atom, &
mol_to_first_atom=almo_scf_env%first_atom_of_domain, &
mol_to_last_atom=almo_scf_env%last_atom_of_domain, &
mol_to_nelectrons=almo_scf_env%nocc_of_domain(1:ndomains, 1), &
mol_to_nbasis=almo_scf_env%nbasis_of_domain, &
mol_to_charge=almo_scf_env%charge_of_domain, &
mol_to_multiplicity=almo_scf_env%multiplicity_of_domain)
! calculate number of alpha and beta occupied orbitals from
! the number of electrons and multiplicity of each molecule
! Na + Nb = Ne
! Na - Nb = Mult - 1 (assume Na > Nb as we do not have more info from get_molecule_set_info)
DO idomain = 1, ndomains
nelec = almo_scf_env%nocc_of_domain(idomain, 1)
multip = almo_scf_env%multiplicity_of_domain(idomain)
nelec_a = (nelec + multip - 1)/2
nelec_b = nelec - nelec_a
!! Initializing an occupation-rescaling trick if smearing is on
IF (almo_scf_env%smear) THEN
CPWARN_IF(multip .GT. 1, "BEWARE: Non singlet state detected, treating it as closed-shell")
!! Save real number of electrons of each spin, as it is required for Fermi-dirac smearing
!! BEWARE : Non singlet states are allowed but treated as closed-shell
almo_scf_env%real_ne_of_domain(idomain, :) = REAL(nelec, KIND=dp)/2.0_dp
!! Add a number of added_mos equal to the number of atoms in domain
!! (since fragments were computed this way with smearing)
almo_scf_env%nocc_of_domain(idomain, :) = CEILING(almo_scf_env%real_ne_of_domain(idomain, :)) &
+ (almo_scf_env%last_atom_of_domain(idomain) &
- almo_scf_env%first_atom_of_domain(idomain) + 1)
ELSE
almo_scf_env%nocc_of_domain(idomain, 1) = nelec_a
IF (nelec_a .NE. nelec_b) THEN
IF (nspins .EQ. 1) THEN
WRITE (*, *) "Domain ", idomain, " out of ", ndomains, ". Electrons = ", nelec
CPABORT("odd e- -- use unrestricted methods")
END IF
almo_scf_env%nocc_of_domain(idomain, 2) = nelec_b
! RZK-warning: open-shell procedures have not been tested yet
! Stop the program now
CPABORT("Unrestricted ALMO methods are NYI")
END IF
END IF
END DO
DO ispin = 1, nspins
! take care of the full virtual subspace
almo_scf_env%nvirt_full_of_domain(:, ispin) = &
almo_scf_env%nbasis_of_domain(:) - &
almo_scf_env%nocc_of_domain(:, ispin)
! and the truncated virtual subspace
SELECT CASE (almo_scf_env%deloc_truncate_virt)
CASE (virt_full)
almo_scf_env%nvirt_of_domain(:, ispin) = &
almo_scf_env%nvirt_full_of_domain(:, ispin)
almo_scf_env%nvirt_disc_of_domain(:, ispin) = 0
CASE (virt_number)
DO idomain = 1, ndomains
almo_scf_env%nvirt_of_domain(idomain, ispin) = &
MIN(almo_scf_env%deloc_virt_per_domain, &
almo_scf_env%nvirt_full_of_domain(idomain, ispin))
almo_scf_env%nvirt_disc_of_domain(idomain, ispin) = &
almo_scf_env%nvirt_full_of_domain(idomain, ispin) - &
almo_scf_env%nvirt_of_domain(idomain, ispin)
END DO
CASE (virt_occ_size)
DO idomain = 1, ndomains
almo_scf_env%nvirt_of_domain(idomain, ispin) = &
MIN(almo_scf_env%nocc_of_domain(idomain, ispin), &
almo_scf_env%nvirt_full_of_domain(idomain, ispin))
almo_scf_env%nvirt_disc_of_domain(idomain, ispin) = &
almo_scf_env%nvirt_full_of_domain(idomain, ispin) - &
almo_scf_env%nvirt_of_domain(idomain, ispin)
END DO
CASE DEFAULT
CPABORT("illegal method for virtual space truncation")
END SELECT
END DO ! spin
ELSE ! domains are atomic
! RZK-warning do the same for atomic domains/groups
almo_scf_env%domain_index_of_atom(1:natoms) = (/(i, i=1, natoms)/)
END IF
ao = 1
DO idomain = 1, ndomains
DO iao = 1, almo_scf_env%nbasis_of_domain(idomain)
almo_scf_env%domain_index_of_ao(ao) = idomain
ao = ao + 1
END DO
END DO
almo_scf_env%mu_of_domain(:, :) = almo_scf_env%mu
! build domain (i.e. layout) indices for distribution blocks
! ao blocks
IF (almo_scf_env%mat_distr_aos == almo_mat_distr_atomic) THEN
ALLOCATE (almo_scf_env%domain_index_of_ao_block(natoms))
almo_scf_env%domain_index_of_ao_block(:) = &
almo_scf_env%domain_index_of_atom(:)
ELSE IF (almo_scf_env%mat_distr_aos == almo_mat_distr_molecular) THEN
ALLOCATE (almo_scf_env%domain_index_of_ao_block(nmols))
! if distr blocks are molecular then domain layout is also molecular
almo_scf_env%domain_index_of_ao_block(:) = (/(i, i=1, nmols)/)
END IF
! mo blocks
IF (almo_scf_env%mat_distr_mos == almo_mat_distr_atomic) THEN
ALLOCATE (almo_scf_env%domain_index_of_mo_block(natoms))
almo_scf_env%domain_index_of_mo_block(:) = &
almo_scf_env%domain_index_of_atom(:)
ELSE IF (almo_scf_env%mat_distr_mos == almo_mat_distr_molecular) THEN
ALLOCATE (almo_scf_env%domain_index_of_mo_block(nmols))
! if distr blocks are molecular then domain layout is also molecular
almo_scf_env%domain_index_of_mo_block(:) = (/(i, i=1, nmols)/)
END IF
! set all flags
!almo_scf_env%need_previous_ks=.FALSE.
!IF (almo_scf_env%deloc_method==almo_deloc_harris) THEN
almo_scf_env%need_previous_ks = .TRUE.
!ENDIF
!almo_scf_env%need_virtuals=.FALSE.
!almo_scf_env%need_orbital_energies=.FALSE.
!IF (almo_scf_env%almo_update_algorithm==almo_scf_diag) THEN
almo_scf_env%need_virtuals = .TRUE.
almo_scf_env%need_orbital_energies = .TRUE.
!ENDIF
almo_scf_env%calc_forces = calc_forces
IF (calc_forces) THEN
CALL cite_reference(Scheiber2018)
IF (almo_scf_env%deloc_method .EQ. almo_deloc_x .OR. &
almo_scf_env%deloc_method .EQ. almo_deloc_xalmo_x .OR. &
almo_scf_env%deloc_method .EQ. almo_deloc_xalmo_1diag) THEN
CPABORT("Forces for perturbative methods are NYI. Change DELOCALIZE_METHOD")
END IF
! switch to ASPC after a certain number of exact steps is done
IF (almo_scf_env%almo_history%istore .GT. (almo_scf_env%almo_history%nstore + 1)) THEN
IF (almo_scf_env%opt_block_diag_pcg%eps_error_early .GT. 0.0_dp) THEN
almo_scf_env%opt_block_diag_pcg%eps_error = almo_scf_env%opt_block_diag_pcg%eps_error_early
almo_scf_env%opt_block_diag_pcg%early_stopping_on = .TRUE.
IF (unit_nr > 0) WRITE (*, *) "ALMO_OPTIMIZER_PCG: EPS_ERROR_EARLY is on"
END IF
IF (almo_scf_env%opt_block_diag_diis%eps_error_early .GT. 0.0_dp) THEN
almo_scf_env%opt_block_diag_diis%eps_error = almo_scf_env%opt_block_diag_diis%eps_error_early
almo_scf_env%opt_block_diag_diis%early_stopping_on = .TRUE.
IF (unit_nr > 0) WRITE (*, *) "ALMO_OPTIMIZER_DIIS: EPS_ERROR_EARLY is on"
END IF
IF (almo_scf_env%opt_block_diag_pcg%max_iter_early .GT. 0) THEN
almo_scf_env%opt_block_diag_pcg%max_iter = almo_scf_env%opt_block_diag_pcg%max_iter_early
almo_scf_env%opt_block_diag_pcg%early_stopping_on = .TRUE.
IF (unit_nr > 0) WRITE (*, *) "ALMO_OPTIMIZER_PCG: MAX_ITER_EARLY is on"
END IF
IF (almo_scf_env%opt_block_diag_diis%max_iter_early .GT. 0) THEN
almo_scf_env%opt_block_diag_diis%max_iter = almo_scf_env%opt_block_diag_diis%max_iter_early
almo_scf_env%opt_block_diag_diis%early_stopping_on = .TRUE.
IF (unit_nr > 0) WRITE (*, *) "ALMO_OPTIMIZER_DIIS: MAX_ITER_EARLY is on"
END IF
ELSE
almo_scf_env%opt_block_diag_diis%early_stopping_on = .FALSE.
almo_scf_env%opt_block_diag_pcg%early_stopping_on = .FALSE.
END IF
IF (almo_scf_env%xalmo_history%istore .GT. (almo_scf_env%xalmo_history%nstore + 1)) THEN
IF (almo_scf_env%opt_xalmo_pcg%eps_error_early .GT. 0.0_dp) THEN
almo_scf_env%opt_xalmo_pcg%eps_error = almo_scf_env%opt_xalmo_pcg%eps_error_early
almo_scf_env%opt_xalmo_pcg%early_stopping_on = .TRUE.
IF (unit_nr > 0) WRITE (*, *) "XALMO_OPTIMIZER_PCG: EPS_ERROR_EARLY is on"
END IF
IF (almo_scf_env%opt_xalmo_pcg%max_iter_early .GT. 0.0_dp) THEN
almo_scf_env%opt_xalmo_pcg%max_iter = almo_scf_env%opt_xalmo_pcg%max_iter_early
almo_scf_env%opt_xalmo_pcg%early_stopping_on = .TRUE.
IF (unit_nr > 0) WRITE (*, *) "XALMO_OPTIMIZER_PCG: MAX_ITER_EARLY is on"
END IF
ELSE
almo_scf_env%opt_xalmo_pcg%early_stopping_on = .FALSE.
END IF
END IF
! create all matrices
CALL almo_scf_env_create_matrices(almo_scf_env, matrix_s(1)%matrix)
! set up matrix S and all required functions of S
almo_scf_env%s_inv_done = .FALSE.
almo_scf_env%s_sqrt_done = .FALSE.
CALL almo_scf_init_ao_overlap(matrix_s(1)%matrix, almo_scf_env)
! create the quencher (imposes sparsity template)
CALL almo_scf_construct_quencher(qs_env, almo_scf_env)
CALL distribute_domains(almo_scf_env)
! FINISH setting job parameters here, print out job info
CALL almo_scf_print_job_info(almo_scf_env, unit_nr)
! allocate and init the domain preconditioner
ALLOCATE (almo_scf_env%domain_preconditioner(ndomains, nspins))
CALL init_submatrices(almo_scf_env%domain_preconditioner)
! allocate and init projected KS for domains
ALLOCATE (almo_scf_env%domain_ks_xx(ndomains, nspins))
CALL init_submatrices(almo_scf_env%domain_ks_xx)
! init ao-overlap subblocks
ALLOCATE (almo_scf_env%domain_s_inv(ndomains, nspins))
CALL init_submatrices(almo_scf_env%domain_s_inv)
ALLOCATE (almo_scf_env%domain_s_sqrt_inv(ndomains, nspins))
CALL init_submatrices(almo_scf_env%domain_s_sqrt_inv)
ALLOCATE (almo_scf_env%domain_s_sqrt(ndomains, nspins))
CALL init_submatrices(almo_scf_env%domain_s_sqrt)
ALLOCATE (almo_scf_env%domain_t(ndomains, nspins))
CALL init_submatrices(almo_scf_env%domain_t)
ALLOCATE (almo_scf_env%domain_err(ndomains, nspins))
CALL init_submatrices(almo_scf_env%domain_err)
ALLOCATE (almo_scf_env%domain_r_down_up(ndomains, nspins))
CALL init_submatrices(almo_scf_env%domain_r_down_up)
! initialization of the KS matrix
CALL init_almo_ks_matrix_via_qs(qs_env, &
almo_scf_env%matrix_ks, &
almo_scf_env%mat_distr_aos, &
almo_scf_env%eps_filter)
CALL construct_qs_mos(qs_env, almo_scf_env)
CALL timestop(handle)
END SUBROUTINE almo_scf_init
! **************************************************************************************************
!> \brief create the scf initial guess for ALMOs
!> \param qs_env ...
!> \param almo_scf_env ...
!> \par History
!> 2016.11 created [Rustam Z Khaliullin]
!> 2018.09 smearing support [Ruben Staub]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_scf_initial_guess(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_initial_guess'
CHARACTER(LEN=default_path_length) :: file_name, project_name
INTEGER :: handle, iaspc, ispin, istore, naspc, &
nspins, unit_nr
INTEGER, DIMENSION(2) :: nelectron_spin
LOGICAL :: aspc_guess, has_unit_metric
REAL(KIND=dp) :: alpha, cs_pos, energy, kTS_sum
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_logger_type), POINTER :: logger
TYPE(dbcsr_distribution_type) :: dist
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
TYPE(dft_control_type), POINTER :: dft_control
TYPE(molecular_scf_guess_env_type), POINTER :: mscfg_env
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(qs_rho_type), POINTER :: rho
CALL timeset(routineN, handle)
NULLIFY (rho, rho_ao)
! 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
! get basic quantities from the qs_env
CALL get_qs_env(qs_env, &
dft_control=dft_control, &
matrix_s=matrix_s, &
atomic_kind_set=atomic_kind_set, &
qs_kind_set=qs_kind_set, &
particle_set=particle_set, &
has_unit_metric=has_unit_metric, &
para_env=para_env, &
nelectron_spin=nelectron_spin, &
mscfg_env=mscfg_env, &
rho=rho)
CALL qs_rho_get(rho, rho_ao=rho_ao)
CPASSERT(ASSOCIATED(mscfg_env))
! initial guess on the first simulation step is determined by almo_scf_env%almo_scf_guess
! the subsequent simulation steps are determined by extrapolation_order
! if extrapolation order is zero then again almo_scf_env%almo_scf_guess is used
! ... the number of stored history points will remain zero if extrapolation order is zero
IF (almo_scf_env%almo_history%istore == 0) THEN
aspc_guess = .FALSE.
ELSE
aspc_guess = .TRUE.
END IF
nspins = almo_scf_env%nspins
! create an initial guess
IF (.NOT. aspc_guess) THEN
SELECT CASE (almo_scf_env%almo_scf_guess)
CASE (molecular_guess)
DO ispin = 1, nspins
! the calculations on "isolated" molecules has already been done
! all we need to do is convert the MOs of molecules into
! the ALMO matrix taking into account different distributions
CALL get_matrix_from_submatrices(mscfg_env, &
almo_scf_env%matrix_t_blk(ispin), ispin)
CALL dbcsr_filter(almo_scf_env%matrix_t_blk(ispin), &
almo_scf_env%eps_filter)
END DO
CASE (atomic_guess)
IF (dft_control%qs_control%dftb .OR. dft_control%qs_control%semi_empirical .OR. &
dft_control%qs_control%xtb) THEN
CALL calculate_mopac_dm(rho_ao, &
matrix_s(1)%matrix, has_unit_metric, &
dft_control, particle_set, atomic_kind_set, qs_kind_set, &
nspins, nelectron_spin, &
para_env)
ELSE
CALL calculate_atomic_block_dm(rho_ao, matrix_s(1)%matrix, atomic_kind_set, qs_kind_set, &
nspins, nelectron_spin, unit_nr, para_env)
END IF
DO ispin = 1, nspins
! copy the atomic-block dm into matrix_p_blk
CALL matrix_qs_to_almo(rho_ao(ispin)%matrix, &
almo_scf_env%matrix_p_blk(ispin), almo_scf_env%mat_distr_aos)
CALL dbcsr_filter(almo_scf_env%matrix_p_blk(ispin), &
almo_scf_env%eps_filter)
END DO ! ispin
! obtain orbitals from the density matrix
! (the current version of ALMO SCF needs orbitals)
CALL almo_scf_p_blk_to_t_blk(almo_scf_env, ionic=.FALSE.)
CASE (restart_guess)
project_name = logger%iter_info%project_name
DO ispin = 1, nspins
WRITE (file_name, '(A,I0,A)') TRIM(project_name)//"_ALMO_SPIN_", ispin, "_RESTART.mo"
CALL dbcsr_get_info(almo_scf_env%matrix_t_blk(ispin), distribution=dist)
CALL dbcsr_binary_read(file_name, distribution=dist, matrix_new=almo_scf_env%matrix_t_blk(ispin))
cs_pos = dbcsr_checksum(almo_scf_env%matrix_t_blk(ispin), pos=.TRUE.)
IF (unit_nr > 0) THEN
WRITE (unit_nr, '(T2,A,E20.8)') "Read restart ALMO "//TRIM(file_name)//" with checksum: ", cs_pos
END IF
END DO
END SELECT
ELSE !aspc_guess
CALL cite_reference(Kolafa2004)
CALL cite_reference(Kuhne2007)
naspc = MIN(almo_scf_env%almo_history%istore, almo_scf_env%almo_history%nstore)
IF (unit_nr > 0) THEN
WRITE (unit_nr, FMT="(/,T2,A,/,/,T3,A,I0)") &
"Parameters for the always stable predictor-corrector (ASPC) method:", &
"ASPC order: ", naspc
END IF
DO ispin = 1, nspins
! extrapolation
DO iaspc = 1, naspc
istore = MOD(almo_scf_env%almo_history%istore - iaspc, almo_scf_env%almo_history%nstore) + 1
alpha = (-1.0_dp)**(iaspc + 1)*REAL(iaspc, KIND=dp)* &
binomial(2*naspc, naspc - iaspc)/binomial(2*naspc - 2, naspc - 1)
IF (unit_nr > 0) THEN
WRITE (unit_nr, FMT="(T3,A2,I0,A4,F10.6)") &
"B(", iaspc, ") = ", alpha
END IF
IF (iaspc == 1) THEN
CALL dbcsr_copy(almo_scf_env%matrix_t_blk(ispin), &
almo_scf_env%almo_history%matrix_t(ispin), &
keep_sparsity=.TRUE.)
CALL dbcsr_scale(almo_scf_env%matrix_t_blk(ispin), alpha)
ELSE
CALL dbcsr_multiply("N", "N", alpha, &
almo_scf_env%almo_history%matrix_p_up_down(ispin, istore), &
almo_scf_env%almo_history%matrix_t(ispin), &
1.0_dp, almo_scf_env%matrix_t_blk(ispin), &
retain_sparsity=.TRUE.)
END IF
END DO !iaspc
END DO !ispin
END IF !aspc_guess?
DO ispin = 1, nspins
CALL orthogonalize_mos(ket=almo_scf_env%matrix_t_blk(ispin), &
overlap=almo_scf_env%matrix_sigma_blk(ispin), &
metric=almo_scf_env%matrix_s_blk(1), &
retain_locality=.TRUE., &
only_normalize=.FALSE., &
nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), &
eps_filter=almo_scf_env%eps_filter, &
order_lanczos=almo_scf_env%order_lanczos, &
eps_lanczos=almo_scf_env%eps_lanczos, &
max_iter_lanczos=almo_scf_env%max_iter_lanczos)
!! Application of an occupation-rescaling trick for smearing, if requested
IF (almo_scf_env%smear) THEN
CALL almo_scf_t_rescaling(matrix_t=almo_scf_env%matrix_t_blk(ispin), &
mo_energies=almo_scf_env%mo_energies(:, ispin), &
mu_of_domain=almo_scf_env%mu_of_domain(:, ispin), &
real_ne_of_domain=almo_scf_env%real_ne_of_domain(:, ispin), &
spin_kTS=almo_scf_env%kTS(ispin), &
smear_e_temp=almo_scf_env%smear_e_temp, &
ndomains=almo_scf_env%ndomains, &
nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin))
END IF
CALL almo_scf_t_to_proj(t=almo_scf_env%matrix_t_blk(ispin), &
p=almo_scf_env%matrix_p(ispin), &
eps_filter=almo_scf_env%eps_filter, &
orthog_orbs=.FALSE., &
nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), &
s=almo_scf_env%matrix_s(1), &
sigma=almo_scf_env%matrix_sigma(ispin), &
sigma_inv=almo_scf_env%matrix_sigma_inv(ispin), &
use_guess=.FALSE., &
smear=almo_scf_env%smear, &
algorithm=almo_scf_env%sigma_inv_algorithm, &
eps_lanczos=almo_scf_env%eps_lanczos, &
max_iter_lanczos=almo_scf_env%max_iter_lanczos, &
inv_eps_factor=almo_scf_env%matrix_iter_eps_error_factor, &
para_env=almo_scf_env%para_env, &
blacs_env=almo_scf_env%blacs_env)
END DO
! compute dm from the projector(s)
IF (nspins == 1) THEN
CALL dbcsr_scale(almo_scf_env%matrix_p(1), 2.0_dp)
!! Rescaling electronic entropy contribution by spin_factor
IF (almo_scf_env%smear) THEN
almo_scf_env%kTS(1) = almo_scf_env%kTS(1)*2.0_dp
END IF
END IF
IF (almo_scf_env%smear) THEN
kTS_sum = SUM(almo_scf_env%kTS)
ELSE
kTS_sum = 0.0_dp
END IF
CALL almo_dm_to_almo_ks(qs_env, &
almo_scf_env%matrix_p, &
almo_scf_env%matrix_ks, &
energy, &
almo_scf_env%eps_filter, &
almo_scf_env%mat_distr_aos, &
smear=almo_scf_env%smear, &
kTS_sum=kTS_sum)
IF (unit_nr > 0) THEN
IF (almo_scf_env%almo_scf_guess .EQ. molecular_guess) THEN
WRITE (unit_nr, '(T2,A38,F40.10)') "Single-molecule energy:", &
SUM(mscfg_env%energy_of_frag)
END IF
WRITE (unit_nr, '(T2,A38,F40.10)') "Energy of the initial guess:", energy
WRITE (unit_nr, '()')
END IF
CALL timestop(handle)
END SUBROUTINE almo_scf_initial_guess
! **************************************************************************************************
!> \brief store a history of matrices for later use in almo_scf_initial_guess
!> \param almo_scf_env ...
!> \par History
!> 2016.11 created [Rustam Z Khaliullin]
!> \author Rustam Khaliullin
! **************************************************************************************************
SUBROUTINE almo_scf_store_extrapolation_data(almo_scf_env)
TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
CHARACTER(len=*), PARAMETER :: routineN = 'almo_scf_store_extrapolation_data'
INTEGER :: handle, ispin, istore, unit_nr
LOGICAL :: delocalization_uses_extrapolation
TYPE(cp_logger_type), POINTER :: logger
TYPE(dbcsr_type) :: matrix_no_tmp1, matrix_no_tmp2, &
matrix_no_tmp3, matrix_no_tmp4
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
IF (almo_scf_env%almo_history%nstore > 0) THEN
almo_scf_env%almo_history%istore = almo_scf_env%almo_history%istore + 1
DO ispin = 1, SIZE(almo_scf_env%matrix_t_blk)
istore = MOD(almo_scf_env%almo_history%istore - 1, almo_scf_env%almo_history%nstore) + 1
IF (almo_scf_env%almo_history%istore == 1) THEN
CALL dbcsr_create(almo_scf_env%almo_history%matrix_t(ispin), &
template=almo_scf_env%matrix_t_blk(ispin), &
matrix_type=dbcsr_type_no_symmetry)
END IF
CALL dbcsr_copy(almo_scf_env%almo_history%matrix_t(ispin), &
almo_scf_env%matrix_t_blk(ispin))
IF (almo_scf_env%almo_history%istore <= almo_scf_env%almo_history%nstore) THEN
CALL dbcsr_create(almo_scf_env%almo_history%matrix_p_up_down(ispin, istore), &
template=almo_scf_env%matrix_s(1), &
matrix_type=dbcsr_type_no_symmetry)
END IF
CALL dbcsr_create(matrix_no_tmp1, template=almo_scf_env%matrix_t_blk(ispin), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_create(matrix_no_tmp2, template=almo_scf_env%matrix_t_blk(ispin), &
matrix_type=dbcsr_type_no_symmetry)
! compute contra-covariant density matrix
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_no_tmp1, &
filter_eps=almo_scf_env%eps_filter)
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_no_tmp1, &
almo_scf_env%matrix_sigma_inv_0deloc(ispin), &
0.0_dp, matrix_no_tmp2, &
filter_eps=almo_scf_env%eps_filter)
CALL dbcsr_multiply("N", "T", 1.0_dp, &
almo_scf_env%matrix_t_blk(ispin), &
matrix_no_tmp2, &
0.0_dp, almo_scf_env%almo_history%matrix_p_up_down(ispin, istore), &
filter_eps=almo_scf_env%eps_filter)
CALL dbcsr_release(matrix_no_tmp1)
CALL dbcsr_release(matrix_no_tmp2)
END DO
END IF
! exrapolate xalmos?
delocalization_uses_extrapolation = &
.NOT. ((almo_scf_env%deloc_method .EQ. almo_deloc_none) .OR. &
(almo_scf_env%deloc_method .EQ. almo_deloc_xalmo_1diag))
IF (almo_scf_env%xalmo_history%nstore > 0 .AND. &
delocalization_uses_extrapolation) THEN
almo_scf_env%xalmo_history%istore = almo_scf_env%xalmo_history%istore + 1
DO ispin = 1, SIZE(almo_scf_env%matrix_t)
istore = MOD(almo_scf_env%xalmo_history%istore - 1, almo_scf_env%xalmo_history%nstore) + 1
IF (almo_scf_env%xalmo_history%istore == 1) THEN
CALL dbcsr_create(almo_scf_env%xalmo_history%matrix_t(ispin), &
template=almo_scf_env%matrix_t(ispin), &
matrix_type=dbcsr_type_no_symmetry)
END IF
CALL dbcsr_copy(almo_scf_env%xalmo_history%matrix_t(ispin), &
almo_scf_env%matrix_t(ispin))
IF (almo_scf_env%xalmo_history%istore <= almo_scf_env%xalmo_history%nstore) THEN
!CALL dbcsr_init(almo_scf_env%xalmo_history%matrix_x(ispin, istore))
!CALL dbcsr_create(almo_scf_env%xalmo_history%matrix_x(ispin, istore), &
! template=almo_scf_env%matrix_t(ispin), &
! matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_create(almo_scf_env%xalmo_history%matrix_p_up_down(ispin, istore), &
template=almo_scf_env%matrix_s(1), &
matrix_type=dbcsr_type_no_symmetry)
END IF
CALL dbcsr_create(matrix_no_tmp3, template=almo_scf_env%matrix_t(ispin), &
matrix_type=dbcsr_type_no_symmetry)
CALL dbcsr_create(matrix_no_tmp4, template=almo_scf_env%matrix_t(ispin), &
matrix_type=dbcsr_type_no_symmetry)
! compute contra-covariant density matrix
CALL dbcsr_multiply("N", "N", 1.0_dp, almo_scf_env%matrix_s(1), &
almo_scf_env%matrix_t(ispin), &
0.0_dp, matrix_no_tmp3, &
filter_eps=almo_scf_env%eps_filter)
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_no_tmp3, &
almo_scf_env%matrix_sigma_inv(ispin), &
0.0_dp, matrix_no_tmp4, &
filter_eps=almo_scf_env%eps_filter)
CALL dbcsr_multiply("N", "T", 1.0_dp, &
almo_scf_env%matrix_t(ispin), &
matrix_no_tmp4, &
0.0_dp, almo_scf_env%xalmo_history%matrix_p_up_down(ispin, istore), &
filter_eps=almo_scf_env%eps_filter)
! store the difference between t and t0
!CALL dbcsr_copy(almo_scf_env%xalmo_history%matrix_x(ispin, istore),&
! almo_scf_env%matrix_t(ispin))
!CALL dbcsr_add(almo_scf_env%xalmo_history%matrix_x(ispin, istore),&
! almo_scf_env%matrix_t_blk(ispin),1.0_dp,-1.0_dp)
CALL dbcsr_release(matrix_no_tmp3)
CALL dbcsr_release(matrix_no_tmp4)
END DO
END IF
CALL timestop(handle)
END SUBROUTINE almo_scf_store_extrapolation_data
! **************************************************************************************************
!> \brief Prints out a short summary about the ALMO SCF job
!> \param almo_scf_env ...
!> \param unit_nr ...
!> \par History
!> 2011.10 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_scf_print_job_info(almo_scf_env, unit_nr)
TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
INTEGER, INTENT(IN) :: unit_nr
CHARACTER(len=*), PARAMETER :: routineN = 'almo_scf_print_job_info'
CHARACTER(len=13) :: neig_string
CHARACTER(len=33) :: deloc_method_string
INTEGER :: handle, idomain, index1_prev, sum_temp
INTEGER, ALLOCATABLE, DIMENSION(:) :: nneighbors
CALL timeset(routineN, handle)
IF (unit_nr > 0) THEN
WRITE (unit_nr, '()')
WRITE (unit_nr, '(T2,A,A,A)') REPEAT("-", 32), " ALMO SETTINGS ", REPEAT("-", 32)
WRITE (unit_nr, '(T2,A,T48,E33.3)') "eps_filter:", almo_scf_env%eps_filter
IF (almo_scf_env%almo_update_algorithm .EQ. almo_scf_skip) THEN
WRITE (unit_nr, '(T2,A)') "skip optimization of block-diagonal ALMOs"
ELSE
WRITE (unit_nr, '(T2,A)') "optimization of block-diagonal ALMOs:"
SELECT CASE (almo_scf_env%almo_update_algorithm)
CASE (almo_scf_diag)
! the DIIS algorith is the only choice for the diagonlaization-based algorithm
CALL print_optimizer_options(almo_scf_env%opt_block_diag_diis, unit_nr)
CASE (almo_scf_pcg)
! print out PCG options
CALL print_optimizer_options(almo_scf_env%opt_block_diag_pcg, unit_nr)
CASE (almo_scf_trustr)
! print out TRUST REGION options
CALL print_optimizer_options(almo_scf_env%opt_block_diag_trustr, unit_nr)
END SELECT
END IF
SELECT CASE (almo_scf_env%deloc_method)
CASE (almo_deloc_none)
deloc_method_string = "NONE"
CASE (almo_deloc_x)
deloc_method_string = "FULL_X"
CASE (almo_deloc_scf)
deloc_method_string = "FULL_SCF"
CASE (almo_deloc_x_then_scf)
deloc_method_string = "FULL_X_THEN_SCF"
CASE (almo_deloc_xalmo_1diag)
deloc_method_string = "XALMO_1DIAG"
CASE (almo_deloc_xalmo_x)
deloc_method_string = "XALMO_X"
CASE (almo_deloc_xalmo_scf)
deloc_method_string = "XALMO_SCF"
END SELECT
WRITE (unit_nr, '(T2,A,T48,A33)') "delocalization:", TRIM(deloc_method_string)
IF (almo_scf_env%deloc_method .NE. almo_deloc_none) THEN
SELECT CASE (almo_scf_env%deloc_method)
CASE (almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf)
WRITE (unit_nr, '(T2,A,T48,A33)') "delocalization cutoff radius:", &
"infinite"
deloc_method_string = "FULL_X_THEN_SCF"
CASE (almo_deloc_xalmo_1diag, almo_deloc_xalmo_x, almo_deloc_xalmo_scf)
WRITE (unit_nr, '(T2,A,T48,F33.5)') "XALMO cutoff radius:", &
almo_scf_env%quencher_r0_factor
END SELECT
IF (almo_scf_env%deloc_method .EQ. almo_deloc_xalmo_1diag) THEN
! print nothing because no actual optimization is done
ELSE
WRITE (unit_nr, '(T2,A)') "optimization of extended orbitals:"
SELECT CASE (almo_scf_env%xalmo_update_algorithm)
CASE (almo_scf_diag)
CALL print_optimizer_options(almo_scf_env%opt_xalmo_diis, unit_nr)
CASE (almo_scf_trustr)
CALL print_optimizer_options(almo_scf_env%opt_xalmo_trustr, unit_nr)
CASE (almo_scf_pcg)
CALL print_optimizer_options(almo_scf_env%opt_xalmo_pcg, unit_nr)
END SELECT
END IF
END IF
!SELECT CASE(almo_scf_env%domain_layout_mos)
!CASE(almo_domain_layout_orbital)
! WRITE(unit_nr,'(T2,A,T48,A33)') "Delocalization constraints","ORBITAL"
!CASE(almo_domain_layout_atomic)