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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2021 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief almo_scf_env methods
!> \par History
!> 2016.12 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
MODULE almo_scf_env_methods
USE almo_scf_types, ONLY: almo_max_cutoff_multiplier,&
almo_scf_env_type
USE cp_control_types, ONLY: dft_control_type
USE input_constants, ONLY: &
almo_constraint_distance, almo_deloc_none, almo_deloc_xalmo_1diag, &
almo_domain_layout_atomic, almo_domain_layout_molecular, almo_frz_crystal, &
almo_mat_distr_molecular, almo_scf_diag, almo_scf_skip, almo_scf_trustr, cg_hager_zhang, &
do_bondparm_vdw, molecular_guess, tensor_orthogonal, virt_full, virt_minimal, virt_number, &
xalmo_trial_r0_out
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: dp
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type,&
set_qs_env
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'almo_scf_env_methods'
PUBLIC :: almo_scf_env_create
CONTAINS
! **************************************************************************************************
!> \brief Creation and basic initialization of the almo environment
!> \param qs_env ...
!> \par History
!> 2016.11 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_scf_env_create(qs_env)
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(len=*), PARAMETER :: routineN = 'almo_scf_env_create'
INTEGER :: handle, nallocate
TYPE(almo_scf_env_type), POINTER :: almo_scf_env
TYPE(dft_control_type), POINTER :: dft_control
TYPE(section_vals_type), POINTER :: input
CALL timeset(routineN, handle)
ALLOCATE (almo_scf_env)
! get basic quantities from the qs_env
CALL get_qs_env(qs_env, input=input, dft_control=dft_control)
! parse the almo_scf section and set appropriate quantities
CALL almo_scf_init_read_write_input(input, almo_scf_env)
! set up the buffer for the history of matrices
almo_scf_env%nspins = dft_control%nspins
almo_scf_env%almo_history%nstore = almo_scf_env%almo_extrapolation_order
almo_scf_env%almo_history%istore = 0
! do not allocate zero
nallocate = MAX(1, almo_scf_env%almo_extrapolation_order)
ALLOCATE (almo_scf_env%almo_history%matrix_p_up_down(almo_scf_env%nspins, nallocate))
ALLOCATE (almo_scf_env%almo_history%matrix_t(almo_scf_env%nspins))
almo_scf_env%xalmo_history%nstore = almo_scf_env%xalmo_extrapolation_order
almo_scf_env%xalmo_history%istore = 0
nallocate = MAX(1, almo_scf_env%xalmo_extrapolation_order)
ALLOCATE (almo_scf_env%xalmo_history%matrix_p_up_down(almo_scf_env%nspins, nallocate))
!ALLOCATE (almo_scf_env%xalmo_history%matrix_x(almo_scf_env%nspins, nallocate))
ALLOCATE (almo_scf_env%xalmo_history%matrix_t(almo_scf_env%nspins))
! put almo_scf_env in qs_env
CALL set_qs_env(qs_env, almo_scf_env=almo_scf_env)
CALL timestop(handle)
END SUBROUTINE almo_scf_env_create
! **************************************************************************************************
!> \brief Parses the ALMO input section
!> \param input ...
!> \param almo_scf_env ...
!> \par History
!> 2011.05 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_scf_init_read_write_input(input, almo_scf_env)
TYPE(section_vals_type), POINTER :: input
TYPE(almo_scf_env_type), INTENT(INOUT) :: almo_scf_env
CHARACTER(len=*), PARAMETER :: routineN = 'almo_scf_init_read_write_input'
INTEGER :: handle
TYPE(section_vals_type), POINTER :: almo_analysis_section, almo_opt_diis_section, &
almo_opt_pcg_section, almo_opt_trustr_section, almo_scf_section, matrix_iterate_section, &
nlmo_opt_pcg_section, penalty_section, xalmo_opt_newton_pcg_section, &
xalmo_opt_pcg_section, xalmo_opt_trustr_section
CALL timeset(routineN, handle)
almo_scf_section => section_vals_get_subs_vals(input, "DFT%ALMO_SCF")
almo_opt_diis_section => section_vals_get_subs_vals(almo_scf_section, &
"ALMO_OPTIMIZER_DIIS")
almo_opt_pcg_section => section_vals_get_subs_vals(almo_scf_section, &
"ALMO_OPTIMIZER_PCG")
almo_opt_trustr_section => section_vals_get_subs_vals(almo_scf_section, &
"ALMO_OPTIMIZER_TRUSTR")
xalmo_opt_pcg_section => section_vals_get_subs_vals(almo_scf_section, &
"XALMO_OPTIMIZER_PCG")
xalmo_opt_trustr_section => section_vals_get_subs_vals(almo_scf_section, &
"XALMO_OPTIMIZER_TRUSTR")
nlmo_opt_pcg_section => section_vals_get_subs_vals(almo_scf_section, &
"NLMO_OPTIMIZER_PCG")
almo_analysis_section => section_vals_get_subs_vals(almo_scf_section, "ANALYSIS")
xalmo_opt_newton_pcg_section => section_vals_get_subs_vals(xalmo_opt_pcg_section, &
"XALMO_NEWTON_PCG_SOLVER")
matrix_iterate_section => section_vals_get_subs_vals(almo_scf_section, &
"MATRIX_ITERATE")
! read user input
! common ALMO options
CALL section_vals_val_get(almo_scf_section, "EPS_FILTER", &
r_val=almo_scf_env%eps_filter)
CALL section_vals_val_get(almo_scf_section, "ALMO_SCF_GUESS", &
i_val=almo_scf_env%almo_scf_guess)
CALL section_vals_val_get(almo_scf_section, "ALMO_ALGORITHM", &
i_val=almo_scf_env%almo_update_algorithm)
CALL section_vals_val_get(almo_scf_section, "XALMO_ALGORITHM", &
i_val=almo_scf_env%xalmo_update_algorithm)
CALL section_vals_val_get(almo_scf_section, "XALMO_TRIAL_WF", &
i_val=almo_scf_env%xalmo_trial_wf)
CALL section_vals_val_get(almo_scf_section, "MO_OVERLAP_INV_ALG", &
i_val=almo_scf_env%sigma_inv_algorithm)
CALL section_vals_val_get(almo_scf_section, "DELOCALIZE_METHOD", &
i_val=almo_scf_env%deloc_method)
CALL section_vals_val_get(almo_scf_section, "XALMO_R_CUTOFF_FACTOR", &
r_val=almo_scf_env%quencher_r0_factor)
CALL section_vals_val_get(almo_scf_section, "ALMO_EXTRAPOLATION_ORDER", &
i_val=almo_scf_env%almo_extrapolation_order)
almo_scf_env%almo_extrapolation_order = MAX(0, almo_scf_env%almo_extrapolation_order)
CALL section_vals_val_get(almo_scf_section, "XALMO_EXTRAPOLATION_ORDER", &
i_val=almo_scf_env%xalmo_extrapolation_order)
almo_scf_env%xalmo_extrapolation_order = MAX(0, almo_scf_env%xalmo_extrapolation_order)
CALL section_vals_val_get(almo_scf_section, "RETURN_ORTHOGONALIZED_MOS", &
l_val=almo_scf_env%return_orthogonalized_mos)
CALL section_vals_val_get(almo_scf_section, "CONSTRUCT_NLMOS", &
l_val=almo_scf_env%construct_nlmos)
CALL section_vals_val_get(matrix_iterate_section, "EPS_LANCZOS", &
r_val=almo_scf_env%eps_lanczos)
CALL section_vals_val_get(matrix_iterate_section, "ORDER_LANCZOS", &
i_val=almo_scf_env%order_lanczos)
CALL section_vals_val_get(matrix_iterate_section, "MAX_ITER_LANCZOS", &
i_val=almo_scf_env%max_iter_lanczos)
CALL section_vals_val_get(matrix_iterate_section, "EPS_TARGET_FACTOR", &
r_val=almo_scf_env%matrix_iter_eps_error_factor)
! optimizers
CALL section_vals_val_get(almo_opt_diis_section, "EPS_ERROR", &
r_val=almo_scf_env%opt_block_diag_diis%eps_error)
CALL section_vals_val_get(almo_opt_diis_section, "MAX_ITER", &
i_val=almo_scf_env%opt_block_diag_diis%max_iter)
CALL section_vals_val_get(almo_opt_diis_section, "EPS_ERROR_EARLY", &
r_val=almo_scf_env%opt_block_diag_diis%eps_error_early)
CALL section_vals_val_get(almo_opt_diis_section, "MAX_ITER_EARLY", &
i_val=almo_scf_env%opt_block_diag_diis%max_iter_early)
CALL section_vals_val_get(almo_opt_diis_section, "N_DIIS", &
i_val=almo_scf_env%opt_block_diag_diis%ndiis)
CALL section_vals_val_get(almo_opt_pcg_section, "EPS_ERROR", &
r_val=almo_scf_env%opt_block_diag_pcg%eps_error)
CALL section_vals_val_get(almo_opt_pcg_section, "MAX_ITER", &
i_val=almo_scf_env%opt_block_diag_pcg%max_iter)
CALL section_vals_val_get(almo_opt_pcg_section, "EPS_ERROR_EARLY", &
r_val=almo_scf_env%opt_block_diag_pcg%eps_error_early)
CALL section_vals_val_get(almo_opt_pcg_section, "MAX_ITER_EARLY", &
i_val=almo_scf_env%opt_block_diag_pcg%max_iter_early)
CALL section_vals_val_get(almo_opt_pcg_section, "MAX_ITER_OUTER_LOOP", &
i_val=almo_scf_env%opt_block_diag_pcg%max_iter_outer_loop)
CALL section_vals_val_get(almo_opt_pcg_section, "LIN_SEARCH_EPS_ERROR", &
r_val=almo_scf_env%opt_block_diag_pcg%lin_search_eps_error)
CALL section_vals_val_get(almo_opt_pcg_section, "LIN_SEARCH_STEP_SIZE_GUESS", &
r_val=almo_scf_env%opt_block_diag_pcg%lin_search_step_size_guess)
CALL section_vals_val_get(almo_opt_pcg_section, "CONJUGATOR", &
i_val=almo_scf_env%opt_block_diag_pcg%conjugator)
CALL section_vals_val_get(almo_opt_pcg_section, "PRECONDITIONER", &
i_val=almo_scf_env%opt_block_diag_pcg%preconditioner)
CALL section_vals_val_get(almo_opt_trustr_section, "EPS_ERROR", &
r_val=almo_scf_env%opt_block_diag_trustr%eps_error)
CALL section_vals_val_get(almo_opt_trustr_section, "MAX_ITER", &
i_val=almo_scf_env%opt_block_diag_trustr%max_iter)
CALL section_vals_val_get(almo_opt_trustr_section, "ALGORITHM", &
i_val=almo_scf_env%opt_block_diag_trustr%trustr_algorithm)
CALL section_vals_val_get(almo_opt_trustr_section, "EPS_ERROR_EARLY", &
r_val=almo_scf_env%opt_block_diag_trustr%eps_error_early)
CALL section_vals_val_get(almo_opt_trustr_section, "MAX_ITER_EARLY", &
i_val=almo_scf_env%opt_block_diag_trustr%max_iter_early)
CALL section_vals_val_get(almo_opt_trustr_section, "MAX_ITER_OUTER_LOOP", &
i_val=almo_scf_env%opt_block_diag_trustr%max_iter_outer_loop)
CALL section_vals_val_get(almo_opt_trustr_section, "ETA", &
r_val=almo_scf_env%opt_block_diag_trustr%rho_do_not_update)
almo_scf_env%opt_block_diag_trustr%rho_do_not_update = &
MIN(MAX(almo_scf_env%opt_block_diag_trustr%rho_do_not_update, 0.0_dp), 0.25_dp)
CALL section_vals_val_get(almo_opt_trustr_section, "MODEL_GRAD_NORM_RATIO", &
r_val=almo_scf_env%opt_block_diag_trustr%model_grad_norm_ratio)
CALL section_vals_val_get(almo_opt_trustr_section, "INITIAL_TRUST_RADIUS", &
r_val=almo_scf_env%opt_block_diag_trustr%initial_trust_radius)
CALL section_vals_val_get(almo_opt_trustr_section, "MAX_TRUST_RADIUS", &
r_val=almo_scf_env%opt_block_diag_trustr%max_trust_radius)
CALL section_vals_val_get(almo_opt_trustr_section, "CONJUGATOR", &
i_val=almo_scf_env%opt_block_diag_trustr%conjugator)
CALL section_vals_val_get(almo_opt_trustr_section, "PRECONDITIONER", &
i_val=almo_scf_env%opt_block_diag_trustr%preconditioner)
CALL section_vals_val_get(xalmo_opt_trustr_section, "EPS_ERROR", &
r_val=almo_scf_env%opt_xalmo_trustr%eps_error)
CALL section_vals_val_get(xalmo_opt_trustr_section, "MAX_ITER", &
i_val=almo_scf_env%opt_xalmo_trustr%max_iter)
CALL section_vals_val_get(xalmo_opt_trustr_section, "ALGORITHM", &
i_val=almo_scf_env%opt_xalmo_trustr%trustr_algorithm)
CALL section_vals_val_get(xalmo_opt_trustr_section, "EPS_ERROR_EARLY", &
r_val=almo_scf_env%opt_xalmo_trustr%eps_error_early)
CALL section_vals_val_get(xalmo_opt_trustr_section, "MAX_ITER_EARLY", &
i_val=almo_scf_env%opt_xalmo_trustr%max_iter_early)
CALL section_vals_val_get(xalmo_opt_trustr_section, "MAX_ITER_OUTER_LOOP", &
i_val=almo_scf_env%opt_xalmo_trustr%max_iter_outer_loop)
CALL section_vals_val_get(xalmo_opt_trustr_section, "ETA", &
r_val=almo_scf_env%opt_xalmo_trustr%rho_do_not_update)
almo_scf_env%opt_xalmo_trustr%rho_do_not_update = &
MIN(MAX(almo_scf_env%opt_xalmo_trustr%rho_do_not_update, 0.0_dp), 0.25_dp)
CALL section_vals_val_get(xalmo_opt_trustr_section, "MODEL_GRAD_NORM_RATIO", &
r_val=almo_scf_env%opt_xalmo_trustr%model_grad_norm_ratio)
CALL section_vals_val_get(xalmo_opt_trustr_section, "INITIAL_TRUST_RADIUS", &
r_val=almo_scf_env%opt_xalmo_trustr%initial_trust_radius)
CALL section_vals_val_get(xalmo_opt_trustr_section, "MAX_TRUST_RADIUS", &
r_val=almo_scf_env%opt_xalmo_trustr%max_trust_radius)
CALL section_vals_val_get(xalmo_opt_trustr_section, "CONJUGATOR", &
i_val=almo_scf_env%opt_xalmo_trustr%conjugator)
CALL section_vals_val_get(xalmo_opt_trustr_section, "PRECONDITIONER", &
i_val=almo_scf_env%opt_xalmo_trustr%preconditioner)
CALL section_vals_val_get(xalmo_opt_pcg_section, "EPS_ERROR", &
r_val=almo_scf_env%opt_xalmo_pcg%eps_error)
CALL section_vals_val_get(xalmo_opt_pcg_section, "MAX_ITER", &
i_val=almo_scf_env%opt_xalmo_pcg%max_iter)
CALL section_vals_val_get(xalmo_opt_pcg_section, "EPS_ERROR_EARLY", &
r_val=almo_scf_env%opt_xalmo_pcg%eps_error_early)
CALL section_vals_val_get(xalmo_opt_pcg_section, "MAX_ITER_EARLY", &
i_val=almo_scf_env%opt_xalmo_pcg%max_iter_early)
CALL section_vals_val_get(xalmo_opt_pcg_section, "MAX_ITER_OUTER_LOOP", &
i_val=almo_scf_env%opt_xalmo_pcg%max_iter_outer_loop)
CALL section_vals_val_get(xalmo_opt_pcg_section, "LIN_SEARCH_EPS_ERROR", &
r_val=almo_scf_env%opt_xalmo_pcg%lin_search_eps_error)
CALL section_vals_val_get(xalmo_opt_pcg_section, "LIN_SEARCH_STEP_SIZE_GUESS", &
r_val=almo_scf_env%opt_xalmo_pcg%lin_search_step_size_guess)
CALL section_vals_val_get(xalmo_opt_pcg_section, "PRECOND_FILTER_THRESHOLD", &
r_val=almo_scf_env%opt_xalmo_pcg%neglect_threshold)
CALL section_vals_val_get(xalmo_opt_pcg_section, "CONJUGATOR", &
i_val=almo_scf_env%opt_xalmo_pcg%conjugator)
CALL section_vals_val_get(xalmo_opt_pcg_section, "PRECONDITIONER", &
i_val=almo_scf_env%opt_xalmo_pcg%preconditioner)
penalty_section => section_vals_get_subs_vals(nlmo_opt_pcg_section, "PENALTY")
CALL section_vals_val_get(nlmo_opt_pcg_section, "EPS_ERROR", &
r_val=almo_scf_env%opt_nlmo_pcg%eps_error)
CALL section_vals_val_get(nlmo_opt_pcg_section, "MAX_ITER", &
i_val=almo_scf_env%opt_nlmo_pcg%max_iter)
CALL section_vals_val_get(nlmo_opt_pcg_section, "EPS_ERROR_EARLY", &
r_val=almo_scf_env%opt_nlmo_pcg%eps_error_early)
CALL section_vals_val_get(nlmo_opt_pcg_section, "MAX_ITER_EARLY", &
i_val=almo_scf_env%opt_nlmo_pcg%max_iter_early)
CALL section_vals_val_get(nlmo_opt_pcg_section, "MAX_ITER_OUTER_LOOP", &
i_val=almo_scf_env%opt_nlmo_pcg%max_iter_outer_loop)
CALL section_vals_val_get(nlmo_opt_pcg_section, "LIN_SEARCH_EPS_ERROR", &
r_val=almo_scf_env%opt_nlmo_pcg%lin_search_eps_error)
CALL section_vals_val_get(nlmo_opt_pcg_section, "LIN_SEARCH_STEP_SIZE_GUESS", &
r_val=almo_scf_env%opt_nlmo_pcg%lin_search_step_size_guess)
CALL section_vals_val_get(nlmo_opt_pcg_section, "PRECOND_FILTER_THRESHOLD", &
r_val=almo_scf_env%opt_nlmo_pcg%neglect_threshold)
CALL section_vals_val_get(nlmo_opt_pcg_section, "CONJUGATOR", &
i_val=almo_scf_env%opt_nlmo_pcg%conjugator)
CALL section_vals_val_get(nlmo_opt_pcg_section, "PRECONDITIONER", &
i_val=almo_scf_env%opt_nlmo_pcg%preconditioner)
CALL section_vals_val_get(penalty_section, &
"OPERATOR", &
i_val=almo_scf_env%opt_nlmo_pcg%opt_penalty%operator_type)
CALL section_vals_val_get(penalty_section, &
"PENALTY_STRENGTH", &
r_val=almo_scf_env%opt_nlmo_pcg%opt_penalty%penalty_strength)
CALL section_vals_val_get(penalty_section, &
"PENALTY_STRENGTH_DECREASE_FACTOR", &
r_val=almo_scf_env%opt_nlmo_pcg%opt_penalty%penalty_strength_dec_factor)
CALL section_vals_val_get(penalty_section, &
"DETERMINANT_TOLERANCE", &
r_val=almo_scf_env%opt_nlmo_pcg%opt_penalty%determinant_tolerance)
CALL section_vals_val_get(penalty_section, &
"FINAL_DETERMINANT", &
r_val=almo_scf_env%opt_nlmo_pcg%opt_penalty%final_determinant)
CALL section_vals_val_get(penalty_section, &
"COMPACTIFICATION_FILTER_START", &
r_val=almo_scf_env%opt_nlmo_pcg%opt_penalty%compactification_filter_start)
CALL section_vals_val_get(penalty_section, &
"VIRTUAL_NLMOS", &
l_val=almo_scf_env%opt_nlmo_pcg%opt_penalty%virtual_nlmos)
CALL section_vals_val_get(xalmo_opt_newton_pcg_section, "EPS_ERROR", &
r_val=almo_scf_env%opt_xalmo_newton_pcg_solver%eps_error)
CALL section_vals_val_get(xalmo_opt_newton_pcg_section, "MAX_ITER", &
i_val=almo_scf_env%opt_xalmo_newton_pcg_solver%max_iter)
CALL section_vals_val_get(xalmo_opt_newton_pcg_section, "MAX_ITER_OUTER_LOOP", &
i_val=almo_scf_env%opt_xalmo_newton_pcg_solver%max_iter_outer_loop)
CALL section_vals_val_get(xalmo_opt_newton_pcg_section, "PRECONDITIONER", &
i_val=almo_scf_env%opt_xalmo_newton_pcg_solver%preconditioner)
CALL section_vals_val_get(almo_analysis_section, "_SECTION_PARAMETERS_", &
l_val=almo_scf_env%almo_analysis%do_analysis)
CALL section_vals_val_get(almo_analysis_section, "FROZEN_MO_ENERGY_TERM", &
i_val=almo_scf_env%almo_analysis%frozen_mo_energy_term)
!CALL section_vals_val_get(almo_scf_section,"DOMAIN_LAYOUT_AOS",&
! i_val=almo_scf_env%domain_layout_aos)
!CALL section_vals_val_get(almo_scf_section,"DOMAIN_LAYOUT_MOS",&
! i_val=almo_scf_env%domain_layout_mos)
!CALL section_vals_val_get(almo_scf_section,"MATRIX_CLUSTERING_AOS",&
! i_val=almo_scf_env%mat_distr_aos)
!CALL section_vals_val_get(almo_scf_section,"MATRIX_CLUSTERING_MOS",&
! i_val=almo_scf_env%mat_distr_mos)
!CALL section_vals_val_get(almo_scf_section,"CONSTRAINT_TYPE",&
! i_val=almo_scf_env%constraint_type)
!CALL section_vals_val_get(almo_scf_section,"MU",&
! r_val=almo_scf_env%mu)
!CALL section_vals_val_get(almo_scf_section,"FIXED_MU",&
! l_val=almo_scf_env%fixed_mu)
!CALL section_vals_val_get(almo_scf_section,"EPS_USE_PREV_AS_GUESS",&
! r_val=almo_scf_env%eps_prev_guess)
!CALL section_vals_val_get(almo_scf_section,"MIXING_FRACTION",&
! r_val=almo_scf_env%mixing_fraction)
!CALL section_vals_val_get(almo_scf_section,"DELOC_CAYLEY_TENSOR_TYPE",&
! i_val=almo_scf_env%deloc_cayley_tensor_type)
!CALL section_vals_val_get(almo_scf_section,"DELOC_CAYLEY_CONJUGATOR",&
! i_val=almo_scf_env%deloc_cayley_conjugator)
!CALL section_vals_val_get(almo_scf_section,"DELOC_CAYLEY_MAX_ITER",&
! i_val=almo_scf_env%deloc_cayley_max_iter)
!CALL section_vals_val_get(almo_scf_section,"DELOC_USE_OCC_ORBS",&
! l_val=almo_scf_env%deloc_use_occ_orbs)
!CALL section_vals_val_get(almo_scf_section,"DELOC_CAYLEY_USE_VIRT_ORBS",&
! l_val=almo_scf_env%deloc_cayley_use_virt_orbs)
!CALL section_vals_val_get(almo_scf_section,"DELOC_CAYLEY_LINEAR",&
! l_val=almo_scf_env%deloc_cayley_linear)
!CALL section_vals_val_get(almo_scf_section,"DELOC_CAYLEY_EPS_CONVERGENCE",&
! r_val=almo_scf_env%deloc_cayley_eps_convergence)
!CALL section_vals_val_get(almo_scf_section,"DELOC_CAYLEY_OCC_PRECOND",&
! l_val=almo_scf_env%deloc_cayley_occ_precond)
!CALL section_vals_val_get(almo_scf_section,"DELOC_CAYLEY_VIR_PRECOND",&
! l_val=almo_scf_env%deloc_cayley_vir_precond)
!CALL section_vals_val_get(almo_scf_section,"ALMO_UPDATE_ALGORITHM_BD",&
! i_val=almo_scf_env%almo_update_algorithm)
!CALL section_vals_val_get(almo_scf_section,"DELOC_TRUNCATE_VIRTUALS",&
! i_val=almo_scf_env%deloc_truncate_virt)
!CALL section_vals_val_get(almo_scf_section,"DELOC_VIRT_PER_DOMAIN",&
! i_val=almo_scf_env%deloc_virt_per_domain)
!
!CALL section_vals_val_get(almo_scf_section,"OPT_K_EPS_CONVERGENCE",&
! r_val=almo_scf_env%opt_k_eps_convergence)
!CALL section_vals_val_get(almo_scf_section,"OPT_K_MAX_ITER",&
! i_val=almo_scf_env%opt_k_max_iter)
!CALL section_vals_val_get(almo_scf_section,"OPT_K_OUTER_MAX_ITER",&
! i_val=almo_scf_env%opt_k_outer_max_iter)
!CALL section_vals_val_get(almo_scf_section,"OPT_K_TRIAL_STEP_SIZE",&
! r_val=almo_scf_env%opt_k_trial_step_size)
!CALL section_vals_val_get(almo_scf_section,"OPT_K_CONJUGATOR",&
! i_val=almo_scf_env%opt_k_conjugator)
!CALL section_vals_val_get(almo_scf_section,"OPT_K_TRIAL_STEP_SIZE_MULTIPLIER",&
! r_val=almo_scf_env%opt_k_trial_step_size_multiplier)
!CALL section_vals_val_get(almo_scf_section,"OPT_K_CONJ_ITER_START",&
! i_val=almo_scf_env%opt_k_conj_iter_start)
!CALL section_vals_val_get(almo_scf_section,"OPT_K_PREC_ITER_START",&
! i_val=almo_scf_env%opt_k_prec_iter_start)
!CALL section_vals_val_get(almo_scf_section,"OPT_K_CONJ_ITER_FREQ_RESET",&
! i_val=almo_scf_env%opt_k_conj_iter_freq)
!CALL section_vals_val_get(almo_scf_section,"OPT_K_PREC_ITER_FREQ_UPDATE",&
! i_val=almo_scf_env%opt_k_prec_iter_freq)
!
!CALL section_vals_val_get(almo_scf_section,"QUENCHER_RADIUS_TYPE",&
! i_val=almo_scf_env%quencher_radius_type)
!CALL section_vals_val_get(almo_scf_section,"QUENCHER_R0_FACTOR",&
! r_val=almo_scf_env%quencher_r0_factor)
!CALL section_vals_val_get(almo_scf_section,"QUENCHER_R1_FACTOR",&
! r_val=almo_scf_env%quencher_r1_factor)
!!CALL section_vals_val_get(almo_scf_section,"QUENCHER_R0_SHIFT",&
!! r_val=almo_scf_env%quencher_r0_shift)
!!
!!CALL section_vals_val_get(almo_scf_section,"QUENCHER_R1_SHIFT",&
!! r_val=almo_scf_env%quencher_r1_shift)
!!
!!almo_scf_env%quencher_r0_shift = cp_unit_to_cp2k(&
!! almo_scf_env%quencher_r0_shift,"angstrom")
!!almo_scf_env%quencher_r1_shift = cp_unit_to_cp2k(&
!! almo_scf_env%quencher_r1_shift,"angstrom")
!
!CALL section_vals_val_get(almo_scf_section,"QUENCHER_AO_OVERLAP_0",&
! r_val=almo_scf_env%quencher_s0)
!CALL section_vals_val_get(almo_scf_section,"QUENCHER_AO_OVERLAP_1",&
! r_val=almo_scf_env%quencher_s1)
!CALL section_vals_val_get(almo_scf_section,"ENVELOPE_AMPLITUDE",&
! r_val=almo_scf_env%envelope_amplitude)
!! how to read lists
!CALL section_vals_val_get(almo_scf_section,"INT_LIST01", &
! n_rep_val=n_rep)
!counter_i = 0
!DO k = 1,n_rep
! CALL section_vals_val_get(almo_scf_section,"INT_LIST01",&
! i_rep_val=k,i_vals=tmplist)
! DO jj = 1,SIZE(tmplist)
! counter_i=counter_i+1
! almo_scf_env%charge_of_domain(counter_i)=tmplist(jj)
! ENDDO
!ENDDO
almo_scf_env%domain_layout_aos = almo_domain_layout_molecular
almo_scf_env%domain_layout_mos = almo_domain_layout_molecular
almo_scf_env%mat_distr_aos = almo_mat_distr_molecular
almo_scf_env%mat_distr_mos = almo_mat_distr_molecular
almo_scf_env%constraint_type = almo_constraint_distance
almo_scf_env%mu = -0.1_dp
almo_scf_env%fixed_mu = .FALSE.
almo_scf_env%mixing_fraction = 0.45_dp
almo_scf_env%eps_prev_guess = almo_scf_env%eps_filter/1000.0_dp
almo_scf_env%deloc_cayley_tensor_type = tensor_orthogonal
almo_scf_env%deloc_cayley_conjugator = cg_hager_zhang
almo_scf_env%deloc_cayley_max_iter = 100
almo_scf_env%deloc_use_occ_orbs = .TRUE.
almo_scf_env%deloc_cayley_use_virt_orbs = .FALSE.
almo_scf_env%deloc_cayley_linear = .FALSE.
almo_scf_env%deloc_cayley_eps_convergence = 1.0E-6_dp
almo_scf_env%deloc_cayley_occ_precond = .TRUE.
almo_scf_env%deloc_cayley_vir_precond = .TRUE.
almo_scf_env%deloc_truncate_virt = virt_full
almo_scf_env%deloc_virt_per_domain = -1
almo_scf_env%opt_k_eps_convergence = 1.0E-5_dp
almo_scf_env%opt_k_max_iter = 100
almo_scf_env%opt_k_outer_max_iter = 1
almo_scf_env%opt_k_trial_step_size = 0.05_dp
almo_scf_env%opt_k_conjugator = cg_hager_zhang
almo_scf_env%opt_k_trial_step_size_multiplier = 1.05_dp
almo_scf_env%opt_k_conj_iter_start = 0
almo_scf_env%opt_k_prec_iter_start = 0
almo_scf_env%opt_k_conj_iter_freq = 10000000
almo_scf_env%opt_k_prec_iter_freq = 10000000
almo_scf_env%quencher_radius_type = do_bondparm_vdw
almo_scf_env%quencher_r1_factor = almo_scf_env%quencher_r0_factor
!almo_scf_env%quencher_r0_shift=0.0_dp
!almo_scf_env%quencher_r1_shift=0.0_dp
!almo_scf_env%quencher_r0_shift = cp_unit_to_cp2k(&
! almo_scf_env%quencher_r0_shift,"angstrom")
!almo_scf_env%quencher_r1_shift = cp_unit_to_cp2k(&
! almo_scf_env%quencher_r1_shift,"angstrom")
almo_scf_env%quencher_s0 = 1.0E-4_dp
almo_scf_env%quencher_s1 = 1.0E-6_dp
almo_scf_env%envelope_amplitude = 1.0_dp
almo_scf_env%logical01 = .FALSE. ! md in eDOF space
almo_scf_env%logical02 = .TRUE. ! not used
almo_scf_env%logical03 = .TRUE. ! not used
almo_scf_env%logical04 = .TRUE. ! use preconditioner
almo_scf_env%logical05 = .FALSE. ! optimize theta
almo_scf_env%real01 = almo_scf_env%eps_filter/10.0_dp ! skip gradients
almo_scf_env%real02 = 0.0_dp ! not used
almo_scf_env%real03 = 0.0_dp ! not used
almo_scf_env%real04 = 0.5_dp ! mixing s-f precond
almo_scf_env%integer01 = 10 ! start eDOF-md
almo_scf_env%integer02 = 4 ! preconditioner type
almo_scf_env%integer03 = 0 ! not used
almo_scf_env%integer04 = 0 ! fixed number of line searches (no grad)
almo_scf_env%integer05 = 0 ! not used
! check for conflicts between options
IF (almo_scf_env%xalmo_trial_wf .EQ. xalmo_trial_r0_out .AND. &
almo_scf_env%xalmo_update_algorithm .EQ. almo_scf_trustr) THEN
CPABORT("Trust region algorithm cannot optimize projected XALMOs")
ENDIF
CALL section_vals_val_get(almo_scf_section, "XALMO_ALGORITHM", &
i_val=almo_scf_env%xalmo_update_algorithm)
CALL section_vals_val_get(almo_scf_section, "XALMO_TRIAL_WF", &
i_val=almo_scf_env%xalmo_trial_wf)
IF (almo_scf_env%deloc_method .EQ. almo_deloc_xalmo_1diag .AND. &
almo_scf_env%xalmo_update_algorithm .NE. almo_scf_diag) THEN
CPABORT("1-step delocalization correction requires a different algorithm")
ENDIF
IF (almo_scf_env%xalmo_trial_wf .EQ. xalmo_trial_r0_out .AND. &
almo_scf_env%almo_update_algorithm .EQ. almo_scf_skip .AND. &
almo_scf_env%almo_scf_guess .NE. molecular_guess) THEN
CPABORT("R0 projector requires optimized ALMOs")
ENDIF
IF (almo_scf_env%deloc_method .EQ. almo_deloc_none .AND. &
almo_scf_env%almo_update_algorithm .EQ. almo_scf_skip) THEN
CPABORT("No optimization requested")
ENDIF
IF (almo_scf_env%deloc_truncate_virt .EQ. virt_number .AND. &
almo_scf_env%deloc_virt_per_domain .LE. 0) THEN
CPABORT("specify a positive number of virtual orbitals")
ENDIF
IF (almo_scf_env%deloc_truncate_virt .EQ. virt_minimal) THEN
CPABORT("VIRT TRUNCATION TO MINIMAL BASIS IS NIY")
ENDIF
IF (almo_scf_env%domain_layout_mos .NE. almo_domain_layout_molecular) THEN
CPABORT("use MOLECULAR domains")
ENDIF
IF (almo_scf_env%domain_layout_aos .NE. almo_domain_layout_molecular) THEN
CPABORT("use MOLECULAR domains")
ENDIF
IF (almo_scf_env%mat_distr_mos .NE. almo_mat_distr_molecular) THEN
CPABORT("use MOLECULAR distr for MOs")
ENDIF
IF (almo_scf_env%mat_distr_aos == almo_mat_distr_molecular .AND. &
almo_scf_env%domain_layout_aos == almo_domain_layout_atomic) THEN
CPABORT("AO blocks cannot be larger than domains")
ENDIF
IF (almo_scf_env%mat_distr_mos == almo_mat_distr_molecular .AND. &
almo_scf_env%domain_layout_mos == almo_domain_layout_atomic) THEN
CPABORT("MO blocks cannot be larger than domains")
ENDIF
IF (almo_scf_env%quencher_r1_factor .GT. almo_max_cutoff_multiplier) THEN
CALL cp_abort(__LOCATION__, &
"XALMO_R_CUTOFF_FACTOR is larger than almo_max_cutoff_multiplier. "// &
"Increase the hard-coded almo_max_cutoff_multiplier")
ENDIF
! check analysis settings
IF (almo_scf_env%almo_analysis%do_analysis) THEN
IF (almo_scf_env%almo_analysis%frozen_mo_energy_term == almo_frz_crystal &
.AND. almo_scf_env%almo_scf_guess .NE. molecular_guess) THEN
CPABORT("To compute frozen-MO energy term set ALMO_SCF_GUESS MOLECULAR")
ENDIF
ENDIF ! end analysis settings
CALL timestop(handle)
END SUBROUTINE almo_scf_init_read_write_input
END MODULE almo_scf_env_methods