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embed_types.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 embed_types
USE atomic_kind_list_types, ONLY: atomic_kind_list_create,&
atomic_kind_list_release,&
atomic_kind_list_type
USE atomic_kind_types, ONLY: atomic_kind_type
USE cell_types, ONLY: cell_release,&
cell_retain,&
cell_type
USE cp_fm_types, ONLY: cp_fm_type
USE cp_log_handling, ONLY: cp_logger_p_type,&
cp_logger_release
USE cp_result_types, ONLY: cp_result_type
USE cp_subsys_types, ONLY: cp_subsys_get,&
cp_subsys_release,&
cp_subsys_set,&
cp_subsys_type
USE distribution_1d_types, ONLY: distribution_1d_type
USE input_section_types, ONLY: section_vals_release,&
section_vals_retain,&
section_vals_type
USE kinds, ONLY: dp
USE lri_environment_types, ONLY: lri_kind_type
USE message_passing, ONLY: mp_para_env_p_type,&
mp_para_env_release,&
mp_para_env_type
USE molecule_kind_list_types, ONLY: molecule_kind_list_create,&
molecule_kind_list_release,&
molecule_kind_list_type
USE molecule_kind_types, ONLY: molecule_kind_type
USE molecule_list_types, ONLY: molecule_list_create,&
molecule_list_release,&
molecule_list_type
USE molecule_types, ONLY: molecule_type
USE particle_list_types, ONLY: particle_list_create,&
particle_list_release,&
particle_list_type
USE particle_types, ONLY: particle_type
USE pw_types, ONLY: pw_r3d_rs_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: opt_embed_pot_type, opt_dmfet_pot_type, embed_env_type
! *** Public subroutines ***
PUBLIC :: get_embed_env, &
set_embed_env, &
embed_env_create, &
embed_env_release
LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'embed_types'
! **************************************************************************************************
!> \brief Type containing main data for embedding potential optimization
!> \author Vladimir Rybkin
! **************************************************************************************************
TYPE opt_embed_pot_type
TYPE(cp_fm_type), POINTER :: embed_pot_coef => NULL(), embed_pot_grad => NULL(), &
prev_step => NULL(), step => NULL(), embed_pot_hess => NULL(), &
prev_embed_pot_coef => NULL(), prev_embed_pot_grad => NULL(), &
prev_embed_pot_hess => NULL(), kinetic_mat => NULL()
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: w_func, max_diff, int_diff, int_diff_square, &
max_grid_step, max_subsys_dens_diff
INTEGER :: n_iter = -1, i_iter = -1, dimen_aux = -1, &
last_accepted = -1, dimen_var_aux = -1
REAL(KIND=dp) :: lambda = 0.0_dp, allowed_decrease = 0.0_dp, &
max_trad = 0.0_dp, min_trad = 0.0_dp, &
grad_norm = 0.0_dp, vw_cutoff = 0.0_dp, &
vw_smooth_cutoff_range = 0.0_dp, eta = 0.0_dp
TYPE(pw_r3d_rs_type), POINTER :: const_pot => NULL(), prev_embed_pot => NULL(), &
prev_spin_embed_pot => NULL(), pot_diff => NULL()
TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: prev_grid_grad => NULL(), prev_grid_pot => NULL(), &
prev_subsys_dens => NULL(), v_w => NULL()
REAL(KIND=dp) :: reg_term = 0.0_dp, trust_rad = 0.0_dp, &
conv_max = 0.0_dp, conv_int = 0.0_dp, &
conv_max_spin = 0.0_dp, conv_int_spin = 0.0_dp, step_len = 0.0_dp
LOGICAL :: accept_step = .FALSE., newton_step = .FALSE., &
level_shift = .FALSE., steep_desc = .FALSE., &
add_const_pot = .FALSE., converged = .FALSE., read_embed_pot = .FALSE., &
read_embed_pot_cube = .FALSE., change_spin = .FALSE., &
open_shell_embed = .FALSE., &
grid_opt = .FALSE., leeuwen = .FALSE., fab = .FALSE., &
coulomb_guess = .FALSE., fermi_amaldi = .FALSE., &
diff_guess = .FALSE.
INTEGER, ALLOCATABLE, DIMENSION(:) :: all_nspins
TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri => NULL() ! Needed to store integrals
END TYPE opt_embed_pot_type
! **************************************************************************************************
!> \brief Type containing main data for matrix embedding potential optimization
!> \author Vladimir Rybkin
! **************************************************************************************************
TYPE opt_dmfet_pot_type
TYPE(cp_fm_type), POINTER :: dmfet_pot => NULL(), dm_1 => NULL(), dm_2 => NULL(), &
dm_total => NULL(), dm_diff => NULL(), &
dmfet_pot_beta => NULL(), dm_total_beta => NULL(), &
dm_diff_beta => NULL(), dm_subsys => NULL(), dm_subsys_beta => NULL()
REAL(KIND=dp) :: trust_rad = 0.0_dp, conv_max = 0.0_dp, &
conv_int = 0.0_dp, conv_max_beta = 0.0_dp, &
conv_int_beta = 0.0_dp
LOGICAL :: accept_step = .FALSE., converged = .FALSE., &
read_dmfet_pot = .FALSE., &
change_spin = .FALSE., open_shell_embed = .FALSE.
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: w_func, max_diff, int_diff
INTEGER :: n_iter = -1, i_iter = -1, last_accepted = -1
INTEGER, ALLOCATABLE, DIMENSION(:) :: all_nspins
END TYPE opt_dmfet_pot_type
! **************************************************************************************************
!> \brief Embedding environment type
!> \author Vladimir Rybkin
! **************************************************************************************************
TYPE embed_env_type
TYPE(cell_type), POINTER :: cell_ref => NULL()
TYPE(mp_para_env_type), POINTER :: para_env => NULL()
TYPE(cp_subsys_type), POINTER :: subsys => NULL()
TYPE(section_vals_type), POINTER :: input => NULL()
REAL(KIND=dp), DIMENSION(:), POINTER :: energies => NULL()
! Parallelization of multiple force_eval
INTEGER :: ngroups = -1
INTEGER, DIMENSION(:), POINTER :: group_distribution => NULL()
TYPE(mp_para_env_p_type), DIMENSION(:), POINTER :: sub_para_env => NULL()
TYPE(cp_logger_p_type), DIMENSION(:), POINTER :: sub_logger => NULL()
! Densities from sunbsystem
REAL(KIND=dp) :: pot_energy = 0.0_dp
END TYPE embed_env_type
CONTAINS
! **************************************************************************************************
!> \brief Get the embed environment.
!> \param embed_env ...
!> \param atomic_kind_set ...
!> \param particle_set ...
!> \param local_particles ...
!> \param local_molecules ...
!> \param molecule_kind_set ...
!> \param molecule_set ...
!> \param cell ...
!> \param cell_ref ...
!> \param para_env ...
!> \param sub_para_env ...
!> \param subsys ...
!> \param input ...
!> \param results ...
!> \param pot_energy ...
! **************************************************************************************************
SUBROUTINE get_embed_env(embed_env, atomic_kind_set, particle_set, &
local_particles, local_molecules, molecule_kind_set, &
molecule_set, cell, cell_ref, &
para_env, sub_para_env, subsys, &
input, results, pot_energy)
TYPE(embed_env_type), INTENT(IN) :: embed_env
TYPE(atomic_kind_type), OPTIONAL, POINTER :: atomic_kind_set(:)
TYPE(particle_type), OPTIONAL, POINTER :: particle_set(:)
TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
TYPE(molecule_kind_type), OPTIONAL, POINTER :: molecule_kind_set(:)
TYPE(molecule_type), OPTIONAL, POINTER :: molecule_set(:)
TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
TYPE(mp_para_env_p_type), DIMENSION(:), OPTIONAL, &
POINTER :: sub_para_env
TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
TYPE(section_vals_type), OPTIONAL, POINTER :: input
TYPE(cp_result_type), OPTIONAL, POINTER :: results
REAL(KIND=dp), OPTIONAL :: pot_energy
TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
TYPE(molecule_list_type), POINTER :: molecules
TYPE(particle_list_type), POINTER :: particles
NULLIFY (atomic_kinds, particles, molecules, molecule_kinds)
CPASSERT(ASSOCIATED(embed_env%subsys))
IF (PRESENT(input)) input => embed_env%input
IF (PRESENT(cell_ref)) cell_ref => embed_env%cell_ref
IF (PRESENT(para_env)) para_env => embed_env%para_env
IF (PRESENT(sub_para_env)) sub_para_env => embed_env%sub_para_env
IF (PRESENT(subsys)) subsys => embed_env%subsys
CALL cp_subsys_get(embed_env%subsys, &
atomic_kinds=atomic_kinds, &
local_molecules=local_molecules, &
local_particles=local_particles, &
particles=particles, &
molecule_kinds=molecule_kinds, &
molecules=molecules, &
results=results, &
cell=cell)
IF (PRESENT(atomic_kind_set)) atomic_kind_set => atomic_kinds%els
IF (PRESENT(particle_set)) particle_set => particles%els
IF (PRESENT(molecule_kind_set)) molecule_kind_set => molecule_kinds%els
IF (PRESENT(molecule_set)) molecule_set => molecules%els
IF (PRESENT(pot_energy)) pot_energy = embed_env%pot_energy
END SUBROUTINE get_embed_env
! **************************************************************************************************
!> \brief ...
!> \param embed_env ...
!> \param atomic_kind_set ...
!> \param particle_set ...
!> \param local_particles ...
!> \param local_molecules ...
!> \param molecule_kind_set ...
!> \param molecule_set ...
!> \param cell_ref ...
!> \param subsys ...
!> \param input ...
!> \param sub_para_env ...
! **************************************************************************************************
SUBROUTINE set_embed_env(embed_env, atomic_kind_set, particle_set, &
local_particles, local_molecules, molecule_kind_set, &
molecule_set, cell_ref, subsys, &
input, sub_para_env)
TYPE(embed_env_type), INTENT(INOUT) :: embed_env
TYPE(atomic_kind_type), OPTIONAL, POINTER :: atomic_kind_set(:)
TYPE(particle_type), OPTIONAL, POINTER :: particle_set(:)
TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
TYPE(molecule_kind_type), OPTIONAL, POINTER :: molecule_kind_set(:)
TYPE(molecule_type), OPTIONAL, POINTER :: molecule_set(:)
TYPE(cell_type), OPTIONAL, POINTER :: cell_ref
TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
TYPE(section_vals_type), OPTIONAL, POINTER :: input
TYPE(mp_para_env_p_type), DIMENSION(:), OPTIONAL, &
POINTER :: sub_para_env
TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
TYPE(molecule_list_type), POINTER :: molecules
TYPE(particle_list_type), POINTER :: particles
IF (PRESENT(cell_ref)) THEN
CALL cell_retain(cell_ref)
CALL cell_release(embed_env%cell_ref)
embed_env%cell_ref => cell_ref
END IF
IF (PRESENT(input)) THEN
CALL section_vals_retain(input)
CALL section_vals_release(embed_env%input)
embed_env%input => input
END IF
IF (PRESENT(subsys)) THEN
IF (ASSOCIATED(embed_env%subsys)) THEN
IF (.NOT. ASSOCIATED(embed_env%subsys, subsys)) THEN
CALL cp_subsys_release(embed_env%subsys)
END IF
END IF
embed_env%subsys => subsys
END IF
IF (PRESENT(sub_para_env)) THEN
embed_env%sub_para_env => sub_para_env
END IF
IF (PRESENT(atomic_kind_set)) THEN
CALL atomic_kind_list_create(atomic_kinds, &
els_ptr=atomic_kind_set)
CALL cp_subsys_set(embed_env%subsys, &
atomic_kinds=atomic_kinds)
CALL atomic_kind_list_release(atomic_kinds)
END IF
IF (PRESENT(particle_set)) THEN
CALL particle_list_create(particles, &
els_ptr=particle_set)
CALL cp_subsys_set(embed_env%subsys, &
particles=particles)
CALL particle_list_release(particles)
END IF
IF (PRESENT(local_particles)) THEN
CALL cp_subsys_set(embed_env%subsys, &
local_particles=local_particles)
END IF
IF (PRESENT(local_molecules)) THEN
CALL cp_subsys_set(embed_env%subsys, &
local_molecules=local_molecules)
END IF
IF (PRESENT(molecule_kind_set)) THEN
CALL molecule_kind_list_create(molecule_kinds, els_ptr=molecule_kind_set)
CALL cp_subsys_set(embed_env%subsys, molecule_kinds=molecule_kinds)
CALL molecule_kind_list_release(molecule_kinds)
END IF
IF (PRESENT(molecule_set)) THEN
CALL molecule_list_create(molecules, els_ptr=molecule_set)
CALL cp_subsys_set(embed_env%subsys, molecules=molecules)
CALL molecule_list_release(molecules)
END IF
END SUBROUTINE set_embed_env
! **************************************************************************************************
!> \brief ...
!> \param embed_env ...
!> \param para_env the parallel environment for the qs_env
!> \author Vladimir Rybkin 02.2018
! **************************************************************************************************
SUBROUTINE embed_env_create(embed_env, para_env)
TYPE(embed_env_type), INTENT(OUT) :: embed_env
TYPE(mp_para_env_type), INTENT(IN), TARGET :: para_env
embed_env%para_env => para_env
CALL embed_env%para_env%retain()
END SUBROUTINE embed_env_create
! **************************************************************************************************
!> \brief ...
!> \param embed_env ...
!> \author Vladimir Rybkin 02.2018
! **************************************************************************************************
SUBROUTINE embed_env_release(embed_env)
TYPE(embed_env_type), INTENT(INOUT) :: embed_env
INTEGER :: i, ngroups
ngroups = embed_env%ngroups
DO i = 1, ngroups
IF (ASSOCIATED(embed_env%sub_para_env(i)%para_env)) THEN
CALL cp_logger_release(embed_env%sub_logger(i)%p)
CALL mp_para_env_release(embed_env%sub_para_env(i)%para_env)
END IF
END DO
DEALLOCATE (embed_env%sub_para_env)
DEALLOCATE (embed_env%sub_logger)
DEALLOCATE (embed_env%energies)
CALL cell_release(embed_env%cell_ref)
CALL mp_para_env_release(embed_env%para_env)
CALL cp_subsys_release(embed_env%subsys)
CALL section_vals_release(embed_env%input)
IF (ASSOCIATED(embed_env%group_distribution)) THEN
DEALLOCATE (embed_env%group_distribution)
END IF
END SUBROUTINE embed_env_release
END MODULE embed_types