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optbas_opt_utils.F
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optbas_opt_utils.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
MODULE optbas_opt_utils
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind
USE basis_set_types, ONLY: get_gto_basis_set,&
gto_basis_set_type
USE cell_types, ONLY: cell_type
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_dbcsr_api, ONLY: dbcsr_create,&
dbcsr_distribution_type,&
dbcsr_get_info,&
dbcsr_p_type,&
dbcsr_release,&
dbcsr_transposed,&
dbcsr_type,&
dbcsr_type_no_symmetry
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
cp_dbcsr_sm_fm_multiply
USE cp_fm_basic_linalg, ONLY: cp_fm_invert,&
cp_fm_trace
USE cp_fm_diag, ONLY: cp_fm_power
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_get_info,&
cp_fm_release,&
cp_fm_type
USE distribution_1d_types, ONLY: distribution_1d_type
USE distribution_2d_types, ONLY: distribution_2d_type
USE input_section_types, ONLY: section_vals_val_get
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_para_env_type
USE molecule_types, ONLY: molecule_type
USE parallel_gemm_api, ONLY: parallel_gemm
USE particle_types, ONLY: particle_type
USE qs_condnum, ONLY: overlap_condnum
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_kind_types, ONLY: get_qs_kind,&
qs_kind_type
USE qs_ks_types, ONLY: qs_ks_env_type
USE qs_mo_types, ONLY: get_mo_set,&
mo_set_type
USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
USE qs_neighbor_lists, ONLY: atom2d_build,&
atom2d_cleanup,&
build_neighbor_lists,&
local_atoms_type,&
pair_radius_setup
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: evaluate_optvals, fit_mo_coeffs, optbas_build_neighborlist
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'optbas_opt_utils'
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param mos ...
!> \param mos_aux_fit ...
!> \param matrix_ks ...
!> \param Q ...
!> \param Snew ...
!> \param S_inv_orb ...
!> \param fval ...
!> \param energy ...
!> \param S_cond_number ...
! **************************************************************************************************
SUBROUTINE evaluate_optvals(mos, mos_aux_fit, matrix_ks, Q, Snew, S_inv_orb, &
fval, energy, S_cond_number)
TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos, mos_aux_fit
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
TYPE(dbcsr_type), POINTER :: Q, Snew
TYPE(cp_fm_type), INTENT(IN) :: S_inv_orb
REAL(KIND=dp) :: fval, energy, S_cond_number
CHARACTER(len=*), PARAMETER :: routineN = 'evaluate_optvals'
INTEGER :: handle, ispin, iunit, naux, nmo, norb, &
nspins
INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
REAL(KIND=dp) :: tmp_energy, trace
REAL(KIND=dp), DIMENSION(2) :: condnum
TYPE(cp_blacs_env_type), POINTER :: blacs_env
TYPE(cp_fm_type) :: tmp1, tmp2
TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux_fit
TYPE(dbcsr_distribution_type) :: dbcsr_dist
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: smat
TYPE(dbcsr_type) :: Qt
CALL timeset(routineN, handle)
nspins = SIZE(mos)
NULLIFY (col_blk_sizes, row_blk_sizes)
CALL dbcsr_get_info(Q, distribution=dbcsr_dist, &
nfullrows_total=naux, nfullcols_total=norb, &
row_blk_size=row_blk_sizes, col_blk_size=col_blk_sizes)
CALL dbcsr_create(matrix=Qt, name="Qt", &
dist=dbcsr_dist, matrix_type=dbcsr_type_no_symmetry, &
row_blk_size=col_blk_sizes, col_blk_size=row_blk_sizes, &
nze=0)
CALL dbcsr_transposed(Qt, Q)
!
fval = 0.0_dp
energy = 0.0_dp
DO ispin = 1, nspins
CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit)
CALL cp_fm_get_info(mo_coeff, ncol_global=nmo)
CALL cp_fm_create(tmp1, matrix_struct=mo_coeff%matrix_struct)
CALL cp_dbcsr_sm_fm_multiply(Qt, mo_coeff_aux_fit, tmp1, nmo)
CALL cp_fm_trace(tmp1, mo_coeff, trace)
fval = fval - 2.0_dp*trace + 2.0_dp*nmo
!
CALL cp_fm_create(tmp2, matrix_struct=mo_coeff%matrix_struct)
CALL parallel_gemm('N', 'N', norb, nmo, norb, 1.0_dp, S_inv_orb, tmp1, 0.0_dp, tmp2)
CALL cp_dbcsr_sm_fm_multiply(matrix_ks(ispin)%matrix, tmp2, tmp1, nmo)
CALL cp_fm_trace(tmp2, tmp1, tmp_energy)
energy = energy + tmp_energy*(3.0_dp - REAL(nspins, KIND=dp))
CALL cp_fm_release(tmp1)
CALL cp_fm_release(tmp2)
END DO
CALL dbcsr_release(Qt)
ALLOCATE (smat(1, 1))
smat(1, 1)%matrix => Snew
iunit = -1
CALL cp_fm_get_info(S_inv_orb, context=blacs_env)
CALL overlap_condnum(smat, condnum, iunit, .FALSE., .TRUE., .FALSE., blacs_env)
S_cond_number = condnum(2)
DEALLOCATE (smat)
CALL timestop(handle)
END SUBROUTINE evaluate_optvals
! **************************************************************************************************
!> \brief ...
!> \param saux ...
!> \param sauxorb ...
!> \param mos ...
!> \param mosaux ...
! **************************************************************************************************
SUBROUTINE fit_mo_coeffs(saux, sauxorb, mos, mosaux)
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: saux, sauxorb
TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos, mosaux
CHARACTER(len=*), PARAMETER :: routineN = 'fit_mo_coeffs'
REAL(KIND=dp), PARAMETER :: threshold = 1.E-12_dp
INTEGER :: handle, ispin, naux, ndep, nmo, norb, &
nspins
TYPE(cp_fm_struct_type), POINTER :: fm_struct
TYPE(cp_fm_type) :: fm_s, fm_sinv, tmat, tmp1, tmp2, work
TYPE(cp_fm_type), POINTER :: mo_coeff, mo_coeff_aux
CALL timeset(routineN, handle)
CALL dbcsr_get_info(saux(1)%matrix, nfullrows_total=naux)
CALL dbcsr_get_info(sauxorb(1)%matrix, nfullcols_total=norb)
CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
CALL cp_fm_struct_create(fm_struct, nrow_global=naux, ncol_global=naux, &
context=mo_coeff%matrix_struct%context, &
para_env=mo_coeff%matrix_struct%para_env)
CALL cp_fm_create(fm_s, fm_struct, name="s_aux")
CALL cp_fm_create(fm_sinv, fm_struct, name="s_aux_inv")
CALL copy_dbcsr_to_fm(saux(1)%matrix, fm_s)
CALL cp_fm_invert(fm_s, fm_sinv)
CALL cp_fm_release(fm_s)
CALL cp_fm_struct_release(fm_struct)
nspins = SIZE(mos)
DO ispin = 1, nspins
CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
CALL get_mo_set(mosaux(ispin), mo_coeff=mo_coeff_aux)
CALL cp_fm_get_info(mo_coeff, ncol_global=nmo)
CALL cp_fm_create(tmp1, matrix_struct=mo_coeff_aux%matrix_struct)
CALL cp_fm_create(tmp2, matrix_struct=mo_coeff_aux%matrix_struct)
CALL cp_fm_struct_create(fm_struct, nrow_global=nmo, ncol_global=nmo, &
context=mo_coeff%matrix_struct%context, &
para_env=mo_coeff%matrix_struct%para_env)
CALL cp_fm_create(tmat, fm_struct, name="tmat")
CALL cp_fm_create(work, fm_struct, name="work")
CALL cp_fm_struct_release(fm_struct)
!
CALL cp_dbcsr_sm_fm_multiply(sauxorb(1)%matrix, mo_coeff, tmp1, nmo)
CALL parallel_gemm('N', 'N', naux, nmo, naux, 1.0_dp, fm_sinv, tmp1, 0.0_dp, tmp2)
CALL parallel_gemm('T', 'N', nmo, nmo, naux, 1.0_dp, tmp1, tmp2, 0.0_dp, tmat)
CALL cp_fm_power(tmat, work, -0.5_dp, threshold, ndep)
CALL parallel_gemm('N', 'N', naux, nmo, nmo, 1.0_dp, tmp2, tmat, 0.0_dp, mo_coeff_aux)
!
CALL cp_fm_release(work)
CALL cp_fm_release(tmat)
CALL cp_fm_release(tmp1)
CALL cp_fm_release(tmp2)
END DO
CALL cp_fm_release(fm_sinv)
CALL timestop(handle)
END SUBROUTINE fit_mo_coeffs
! **************************************************************************************************
!> \brief rebuilds neighborlist for absis sets
!> \param qs_env ...
!> \param sab_aux ...
!> \param sab_aux_orb ...
!> \param basis_type ...
!> \par History
!> adapted from kg_build_neighborlist
! **************************************************************************************************
SUBROUTINE optbas_build_neighborlist(qs_env, sab_aux, sab_aux_orb, basis_type)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_aux, sab_aux_orb
CHARACTER(*) :: basis_type
CHARACTER(LEN=*), PARAMETER :: routineN = 'optbas_build_neighborlist'
INTEGER :: handle, ikind, nkind
LOGICAL :: mic, molecule_only
LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_fit_present, orb_present
REAL(dp) :: subcells
REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_fit_radius, orb_radius
REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cell_type), POINTER :: cell
TYPE(distribution_1d_type), POINTER :: distribution_1d
TYPE(distribution_2d_type), POINTER :: distribution_2d
TYPE(gto_basis_set_type), POINTER :: aux_fit_basis_set, orb_basis_set
TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
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_ks_env_type), POINTER :: ks_env
CALL timeset(routineN, handle)
NULLIFY (para_env)
! restrict lists to molecular subgroups
molecule_only = .FALSE.
mic = molecule_only
CALL get_qs_env(qs_env=qs_env, &
ks_env=ks_env, &
atomic_kind_set=atomic_kind_set, &
qs_kind_set=qs_kind_set, &
cell=cell, &
distribution_2d=distribution_2d, &
molecule_set=molecule_set, &
local_particles=distribution_1d, &
particle_set=particle_set, &
para_env=para_env)
CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
! Allocate work storage
nkind = SIZE(atomic_kind_set)
ALLOCATE (orb_radius(nkind), aux_fit_radius(nkind))
orb_radius(:) = 0.0_dp
aux_fit_radius(:) = 0.0_dp
ALLOCATE (orb_present(nkind), aux_fit_present(nkind))
ALLOCATE (pair_radius(nkind, nkind))
ALLOCATE (atom2d(nkind))
CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
molecule_set, molecule_only, particle_set=particle_set)
DO ikind = 1, nkind
CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom2d(ikind)%list)
CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type="ORB")
IF (ASSOCIATED(orb_basis_set)) THEN
orb_present(ikind) = .TRUE.
CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
ELSE
orb_present(ikind) = .FALSE.
orb_radius(ikind) = 0.0_dp
END IF
CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis_set, basis_type=basis_type)
IF (ASSOCIATED(aux_fit_basis_set)) THEN
aux_fit_present(ikind) = .TRUE.
CALL get_gto_basis_set(gto_basis_set=aux_fit_basis_set, kind_radius=aux_fit_radius(ikind))
ELSE
aux_fit_present(ikind) = .FALSE.
aux_fit_radius(ikind) = 0.0_dp
END IF
END DO
!
CALL pair_radius_setup(aux_fit_present, aux_fit_present, aux_fit_radius, aux_fit_radius, pair_radius)
CALL build_neighbor_lists(sab_aux, particle_set, atom2d, cell, pair_radius, &
mic=mic, molecular=molecule_only, subcells=subcells, nlname="sab_aux")
CALL pair_radius_setup(aux_fit_present, orb_present, aux_fit_radius, orb_radius, pair_radius)
CALL build_neighbor_lists(sab_aux_orb, particle_set, atom2d, cell, pair_radius, &
mic=mic, symmetric=.FALSE., molecular=molecule_only, subcells=subcells, &
nlname="sab_aux_orb")
! Release work storage
CALL atom2d_cleanup(atom2d)
DEALLOCATE (atom2d)
DEALLOCATE (orb_present, aux_fit_present)
DEALLOCATE (orb_radius, aux_fit_radius)
DEALLOCATE (pair_radius)
CALL timestop(handle)
END SUBROUTINE optbas_build_neighborlist
END MODULE optbas_opt_utils