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pao_input.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 pao_input
USE bibliography, ONLY: Berghold2011,&
Schuett2018,&
Zhu2016
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_output_handling, ONLY: add_last_numeric,&
cp_print_key_section_create,&
cp_print_key_unit_nr,&
high_print_level,&
low_print_level
USE input_keyword_types, ONLY: keyword_create,&
keyword_release,&
keyword_type
USE input_section_types, ONLY: section_add_keyword,&
section_add_subsection,&
section_create,&
section_release,&
section_type,&
section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE input_val_types, ONLY: lchar_t,&
real_t
USE kinds, ONLY: dp
USE linesearch, ONLY: linesearch_create_section
USE pao_types, ONLY: pao_env_type
USE string_utilities, ONLY: s2a
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pao_input'
PUBLIC :: create_pao_section, parse_pao_section, id2str
INTEGER, PARAMETER, PUBLIC :: pao_rotinv_param = 101, &
pao_fock_param = 102, &
pao_exp_param = 103, &
pao_gth_param = 104, &
pao_equi_param = 105, &
pao_opt_cg = 301, &
pao_opt_bfgs = 302, &
pao_ml_gp = 401, &
pao_ml_nn = 402, &
pao_ml_lazy = 403, &
pao_ml_prior_zero = 501, &
pao_ml_prior_mean = 502, &
pao_ml_desc_pot = 601, &
pao_ml_desc_overlap = 602, &
pao_ml_desc_r12 = 603
CONTAINS
! **************************************************************************************************
!> \brief Declare the PAO input section
!> \param pao ...
!> \param input ...
! **************************************************************************************************
SUBROUTINE parse_pao_section(pao, input)
TYPE(pao_env_type), POINTER :: pao
TYPE(section_vals_type), POINTER :: input
INTEGER :: i, n_rep, ntrainfiles
TYPE(cp_logger_type), POINTER :: logger
TYPE(section_vals_type), POINTER :: pao_section, training_set_section
pao_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%PAO")
! open main logger
logger => cp_get_default_logger()
pao%iw = cp_print_key_unit_nr(logger, pao_section, "PRINT%RUN_INFO", extension=".paolog")
pao%iw_atoms = cp_print_key_unit_nr(logger, pao_section, "PRINT%ATOM_INFO", extension=".paolog")
pao%iw_gap = cp_print_key_unit_nr(logger, pao_section, "PRINT%FOCK_GAP", extension=".paolog")
pao%iw_fockev = cp_print_key_unit_nr(logger, pao_section, "PRINT%FOCK_EIGENVALUES", extension=".paolog")
pao%iw_opt = cp_print_key_unit_nr(logger, pao_section, "PRINT%OPT_INFO", extension=".paolog")
pao%iw_mlvar = cp_print_key_unit_nr(logger, pao_section, "PRINT%ML_VARIANCE", extension=".paolog")
pao%iw_mldata = cp_print_key_unit_nr(logger, pao_section, "PRINT%ML_TRAINING_DATA", extension=".paolog")
IF (pao%iw > 0) WRITE (pao%iw, *) "" ! an empty separator line
! parse input and print
CALL section_vals_val_get(pao_section, "EPS_PAO", r_val=pao%eps_pao)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "EPS_PAO", pao%eps_pao
CALL section_vals_val_get(pao_section, "MIXING", r_val=pao%mixing)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "MIXING", pao%mixing
CALL section_vals_val_get(pao_section, "MAX_PAO", i_val=pao%max_pao)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,I11)") " PAO|", "MAX_PAO", pao%max_pao
CALL section_vals_val_get(pao_section, "MAX_CYCLES", i_val=pao%max_cycles)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,I11)") " PAO|", "MAX_CYCLES", pao%max_cycles
CALL section_vals_val_get(pao_section, "PARAMETERIZATION", i_val=pao%parameterization)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A11)") " PAO|", "PARAMETERIZATION", id2str(pao%parameterization)
CALL section_vals_val_get(pao_section, "PRECONDITION", l_val=pao%precondition)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,L11)") " PAO|", "PRECONDITION", pao%precondition
CALL section_vals_val_get(pao_section, "REGULARIZATION", r_val=pao%regularization)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "REGULARIZATION", pao%regularization
IF (pao%regularization < 0.0_dp) CPABORT("PAO: REGULARIZATION < 0")
CALL section_vals_val_get(input, "DFT%QS%EPS_DEFAULT", r_val=pao%eps_pgf) ! default value
CALL section_vals_val_get(pao_section, "EPS_PGF", n_rep_val=n_rep)
IF (n_rep /= 0) CALL section_vals_val_get(pao_section, "EPS_PGF", r_val=pao%eps_pgf)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "EPS_PGF", pao%eps_pgf
IF (pao%eps_pgf < 0.0_dp) CPABORT("PAO: EPS_PGF < 0")
CALL section_vals_val_get(pao_section, "PENALTY_DISTANCE", r_val=pao%penalty_dist)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "PENALTY_DISTANCE", pao%penalty_dist
IF (pao%penalty_dist < 0.0_dp) CPABORT("PAO: PENALTY_DISTANCE < 0")
CALL section_vals_val_get(pao_section, "PENALTY_STRENGTH", r_val=pao%penalty_strength)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "PENALTY_STRENGTH", pao%penalty_strength
IF (pao%penalty_strength < 0.0_dp) CPABORT("PAO: PENALTY_STRENGTH < 0")
CALL section_vals_val_get(pao_section, "LINPOT_PRECONDITION_DELTA", r_val=pao%linpot_precon_delta)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "LINPOT_PRECONDITION_DELTA", pao%linpot_precon_delta
IF (pao%linpot_precon_delta < 0.0_dp) CPABORT("PAO: LINPOT_PRECONDITION_DELTA < 0")
CALL section_vals_val_get(pao_section, "LINPOT_INITGUESS_DELTA", r_val=pao%linpot_init_delta)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "LINPOT_INITGUESS_DELT", pao%linpot_init_delta
IF (pao%linpot_init_delta < 0.0_dp) CPABORT("PAO: LINPOT_INITGUESS_DELTA < 0")
CALL section_vals_val_get(pao_section, "LINPOT_REGULARIZATION_DELTA", r_val=pao%linpot_regu_delta)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "LINPOT_REGULARIZATION_DELTA", pao%linpot_regu_delta
IF (pao%linpot_regu_delta < 0.0_dp) CPABORT("PAO: LINPOT_REGULARIZATION_DELTA < 0")
CALL section_vals_val_get(pao_section, "LINPOT_REGULARIZATION_STRENGTH", r_val=pao%linpot_regu_strength)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "LINPOT_REGULARIZATION_STRENGTH", pao%linpot_regu_strength
IF (pao%linpot_regu_strength < 0.0_dp) CPABORT("PAO: LINPOT_REGULARIZATION_STRENGTH < 0")
CALL section_vals_val_get(pao_section, "OPTIMIZER", i_val=pao%optimizer)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A11)") " PAO|", "OPTIMIZER", id2str(pao%optimizer)
CALL section_vals_val_get(pao_section, "CG_INIT_STEPS", i_val=pao%cg_init_steps)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,I11)") " PAO|", "CG_INIT_STEPS", pao%cg_init_steps
IF (pao%cg_init_steps < 1) CPABORT("PAO: CG_INIT_STEPS < 1")
CALL section_vals_val_get(pao_section, "CG_RESET_LIMIT", r_val=pao%cg_reset_limit)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "CG_RESET_LIMIT", pao%cg_reset_limit
IF (pao%cg_reset_limit < 0.0_dp) CPABORT("PAO: CG_RESET_LIMIT < 0")
CALL section_vals_val_get(pao_section, "CHECK_UNITARY_TOL", r_val=pao%check_unitary_tol)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "CHECK_UNITARY_TOL", pao%check_unitary_tol
CALL section_vals_val_get(pao_section, "CHECK_GRADIENT_TOL", r_val=pao%check_grad_tol)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "CHECK_GRADIENT_TOL", pao%check_grad_tol
CALL section_vals_val_get(pao_section, "NUM_GRADIENT_ORDER", i_val=pao%num_grad_order)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,I11)") " PAO|", "NUM_GRADIENT_ORDER", pao%num_grad_order
CALL section_vals_val_get(pao_section, "NUM_GRADIENT_EPS", r_val=pao%num_grad_eps)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "NUM_GRADIENT_EPS", pao%num_grad_eps
IF (pao%num_grad_eps < 0.0_dp) CPABORT("PAO: NUM_GRADIENT_EPS < 0")
CALL section_vals_val_get(pao_section, "PRINT%RESTART%WRITE_CYCLES", i_val=pao%write_cycles)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,I11)") " PAO|", "PRINT%RESTART%WRITE_CYCLES", pao%write_cycles
CALL section_vals_val_get(pao_section, "RESTART_FILE", c_val=pao%restart_file)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,A)") " PAO|", "RESTART_FILE ", TRIM(pao%restart_file)
CALL section_vals_val_get(pao_section, "PREOPT_DM_FILE", c_val=pao%preopt_dm_file)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,A)") " PAO|", "PREOPT_DM_FILE ", TRIM(pao%preopt_dm_file)
CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%METHOD", i_val=pao%ml_method)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A11)") " PAO|", "MACHINE_LEARNING%METHOD", id2str(pao%ml_method)
CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%PRIOR", i_val=pao%ml_prior)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A11)") " PAO|", "MACHINE_LEARNING%PRIOR", id2str(pao%ml_prior)
CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%DESCRIPTOR", i_val=pao%ml_descriptor)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A11)") " PAO|", "MACHINE_LEARNING%DESCRIPTOR", id2str(pao%ml_descriptor)
CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%TOLERANCE", r_val=pao%ml_tolerance)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "MACHINE_LEARNING%TOLERANCE", pao%ml_tolerance
CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%GP_NOISE_VAR", r_val=pao%gp_noise_var)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "MACHINE_LEARNING%GP_NOISE_VAR", pao%gp_noise_var
CALL section_vals_val_get(pao_section, "MACHINE_LEARNING%GP_SCALE", r_val=pao%gp_scale)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,E11.1)") " PAO|", "MACHINE_LEARNING%GP_SCALE", pao%gp_scale
! parse MACHINE_LEARNING%TRAINING_SET section
training_set_section => section_vals_get_subs_vals(pao_section, "MACHINE_LEARNING%TRAINING_SET")
CALL section_vals_val_get(training_set_section, "_DEFAULT_KEYWORD_", n_rep_val=ntrainfiles)
ALLOCATE (pao%ml_training_set(ntrainfiles))
DO i = 1, ntrainfiles
CALL section_vals_val_get(training_set_section, "_DEFAULT_KEYWORD_", &
i_rep_val=i, c_val=pao%ml_training_set(i)%fn)
IF (pao%iw > 0) WRITE (pao%iw, "(A,T40,A,T70,A)") " PAO|", "MACHINE_LEARNING%TRAINING_SET", &
TRIM(pao%ml_training_set(i)%fn)
END DO
IF (pao%iw > 0) WRITE (pao%iw, *) "" ! an empty separator line
END SUBROUTINE parse_pao_section
! **************************************************************************************************
!> \brief Helper routine
!> \param id ...
!> \return ...
! **************************************************************************************************
FUNCTION id2str(id) RESULT(s)
INTEGER :: id
CHARACTER(LEN=11) :: s
SELECT CASE (id)
CASE (pao_gth_param)
s = "GTH"
CASE (pao_rotinv_param)
s = "ROTINV"
CASE (pao_fock_param)
s = "FOCK"
CASE (pao_exp_param)
s = "EXP"
CASE (pao_equi_param)
s = "EQUIVARIANT"
CASE (pao_opt_cg)
s = "CG"
CASE (pao_opt_bfgs)
s = "BFGS"
CASE (pao_ml_gp)
s = "GAUSSIAN_PROCESS"
CASE (pao_ml_nn)
s = "NEURAL_NETWORK"
CASE (pao_ml_lazy)
s = "LAZY"
CASE (pao_ml_prior_zero)
s = "ZERO"
CASE (pao_ml_prior_mean)
s = "MEAN"
CASE (pao_ml_desc_pot)
s = "POTENTIAL"
CASE (pao_ml_desc_overlap)
s = "OVERLAP"
CASE (pao_ml_desc_r12)
s = "R12"
CASE DEFAULT
CPABORT("PAO: unknown id")
END SELECT
s = ADJUSTR(s)
END FUNCTION id2str
! **************************************************************************************************
!> \brief Creates the PAO subsection of the linear scaling section.
!> \param section ...
!> \author Ole Schuett
! **************************************************************************************************
SUBROUTINE create_pao_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: printkey, subsection, subsubsection
NULLIFY (keyword, subsection, subsubsection, printkey)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="PAO", repeats=.FALSE., &
description="Polarized Atomic Orbital Method", &
citations=(/Schuett2018, Berghold2011/))
! Convergence Criteria *****************************************************
CALL keyword_create(keyword, __LOCATION__, name="EPS_PAO", &
description="Convergence criteria for PAO optimization.", &
default_r_val=1.e-5_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MIXING", &
description="Mixing fraction of new and old optimizied solutions.", &
default_r_val=0.5_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_PAO", &
description="Maximum number of PAO basis optimization steps.", &
default_i_val=1000)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_CYCLES", &
description="Maximum number of PAO line search cycles for a given hamiltonian.", &
default_i_val=1000)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! Parametrization **********************************************************
CALL keyword_create(keyword, __LOCATION__, name="PARAMETERIZATION", &
description="Parametrization of the mapping between the primary and the PAO basis.", &
enum_c_vals=s2a("ROTINV", "FOCK", "GTH", "EXP", "EQUIVARIANT"), &
enum_i_vals=(/pao_rotinv_param, pao_fock_param, pao_gth_param, pao_exp_param, pao_equi_param/), &
enum_desc=s2a("Rotational invariant parametrization (machine learnable)", &
"Fock matrix parametrization", &
"Parametrization based on GTH pseudo potentials", &
"Original matrix exponential parametrization", &
"Equivariant parametrization"), &
default_i_val=pao_rotinv_param)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="REGULARIZATION", &
description="Strength of regularization term which ensures parameters remain small.", &
default_r_val=0.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PENALTY_DISTANCE", &
description="Distance at which approaching eigenvalues are penalized to prevent degeneration.", &
default_r_val=0.1_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PENALTY_STRENGTH", &
description="Strength of the penalty term which prevents degenerate eigenvalues.", &
default_r_val=0.005_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PRECONDITION", &
description="Apply a preconditioner to the parametrization.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EPS_PGF", &
description="Sets precision for potential and descriptor matrix elements. "// &
"Overrides DFT/QS/EPS_DEFAULT value.", type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! Preopt ******************************************************************
CALL keyword_create(keyword, __LOCATION__, name="PREOPT_DM_FILE", &
description="Read pre-optimized density matrix from given file.", &
repeats=.FALSE., default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! Misc ********************************************************************
CALL keyword_create(keyword, __LOCATION__, name="RESTART_FILE", &
description="Reads given files as restart for PAO basis", &
repeats=.FALSE., default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CHECK_GRADIENT_TOL", &
description="Tolerance for check of full analytic gradient against the numeric one."// &
" Negative values mean don't check at all.", &
default_r_val=-1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NUM_GRADIENT_EPS", &
description="Step length used for the numeric derivative when checking the gradient.", &
default_r_val=1e-8_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NUM_GRADIENT_ORDER", &
description="Order of the numeric derivative when checking the gradient. "// &
"Possible values are 2, 4, and 6.", &
default_i_val=2)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CHECK_UNITARY_TOL", &
description="Check if rotation matrix is unitary."// &
" Negative values mean don't check at all.", &
default_r_val=-1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! Linpot settings *********************************************************
CALL keyword_create(keyword, __LOCATION__, name="LINPOT_PRECONDITION_DELTA", &
description="Eigenvalue threshold used for preconditioning.", &
default_r_val=0.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LINPOT_INITGUESS_DELTA", &
description="Eigenvalue threshold used for calculating initial guess.", &
default_r_val=0.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LINPOT_REGULARIZATION_DELTA", &
description="Eigenvalue threshold used for regularization.", &
default_r_val=0.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LINPOT_REGULARIZATION_STRENGTH", &
description="Strength of regularization on linpot layer.", &
default_r_val=0.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! Machine Learning *********************************************************
CALL section_create(subsection, __LOCATION__, name="MACHINE_LEARNING", description="Machine learning section")
CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
description="Machine learning scheme used to predict PAO basis sets.", &
enum_c_vals=s2a("GAUSSIAN_PROCESS", "NEURAL_NETWORK", "LAZY"), &
enum_i_vals=(/pao_ml_gp, pao_ml_nn, pao_ml_lazy/), &
enum_desc=s2a("Gaussian Process", "Neural Network", "Just rely on prior"), &
default_i_val=pao_ml_gp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PRIOR", &
description="Prior used for predictions.", &
enum_c_vals=s2a("ZERO", "MEAN"), &
enum_i_vals=(/pao_ml_prior_zero, pao_ml_prior_mean/), &
enum_desc=s2a("Simply use zero", "Use average of training-set"), &
default_i_val=pao_ml_prior_zero)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DESCRIPTOR", &
description="Descriptor used as input for machine learning.", &
enum_c_vals=s2a("POTENTIAL", "OVERLAP", "R12"), &
enum_i_vals=(/pao_ml_desc_pot, pao_ml_desc_overlap, pao_ml_desc_r12/), &
enum_desc=s2a("Eigenvalues of local potential matrix", &
"Eigenvalues of local overlap matrix", &
"Distance between two atoms (just for testing)"), &
citations=(/Zhu2016/), &
default_i_val=pao_ml_desc_pot)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="TOLERANCE", &
description="Maximum variance tolerated when making predictions.", &
default_r_val=1.0E-2_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="GP_NOISE_VAR", &
description="Variance of noise used for Gaussian Process machine learning.", &
default_r_val=0.1_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="GP_SCALE", &
description="Length scale used for Gaussian Process machine learning.", &
default_r_val=0.05_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
! special free-text section similar to SUBSYS%COORD
CALL section_create(subsubsection, __LOCATION__, name="TRAINING_SET", &
description="Lists PAO-restart file used for training")
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="One file name per line.", &
repeats=.TRUE., type_of_var=lchar_t)
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(subsection, subsubsection)
CALL section_release(subsubsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! Output *******************************************************************
CALL section_create(subsection, __LOCATION__, name="PRINT", &
description="Printkey section", &
n_keywords=0, n_subsections=1, repeats=.TRUE.)
CALL cp_print_key_section_create(printkey, __LOCATION__, "RUN_INFO", &
description="Normal output by PAO", &
print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(subsection, printkey)
CALL section_release(printkey)
CALL cp_print_key_section_create(printkey, __LOCATION__, "ATOM_INFO", &
description="One line summary for each atom", &
print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(subsection, printkey)
CALL section_release(printkey)
CALL cp_print_key_section_create(printkey, __LOCATION__, "FOCK_GAP", &
description="Gap of the fock matrix for each atom", &
print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(subsection, printkey)
CALL section_release(printkey)
CALL cp_print_key_section_create(printkey, __LOCATION__, "FOCK_EIGENVALUES", &
description="Eigenvalues of the fock matrix for each atom", &
print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(subsection, printkey)
CALL section_release(printkey)
CALL cp_print_key_section_create(printkey, __LOCATION__, "ML_VARIANCE", &
description="Variances of machine learning predictions for each atom", &
print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(subsection, printkey)
CALL section_release(printkey)
CALL cp_print_key_section_create(printkey, __LOCATION__, "ML_TRAINING_DATA", &
description="Dumps training data used for machine learning", &
print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(subsection, printkey)
CALL section_release(printkey)
CALL cp_print_key_section_create(printkey, __LOCATION__, "OPT_INFO", &
description="Output by the optimizer", &
print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(subsection, printkey)
CALL section_release(printkey)
CALL cp_print_key_section_create(printkey, __LOCATION__, "RESTART", &
description="Restart file of PAO basis", &
print_level=high_print_level, add_last=add_last_numeric, filename="")
CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
description="Specifies the maximum number of backup copies.", &
usage="BACKUP_COPIES {int}", &
default_i_val=1)
CALL section_add_keyword(printkey, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="WRITE_CYCLES", &
description="Maximum number of PAO line search cycles until a restart is written.", &
default_i_val=100)
CALL section_add_keyword(printkey, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(subsection, printkey)
CALL section_release(printkey)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! OPT stuff ****************************************************************
CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZER", &
description="Optimizer used to find PAO basis.", &
enum_c_vals=s2a("CG", "BFGS"), &
enum_i_vals=(/pao_opt_cg, pao_opt_bfgs/), &
enum_desc=s2a("Conjugate gradient algorithm", &
"Broyden-Fletcher-Goldfarb-Shanno algorithm"), &
default_i_val=pao_opt_cg)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CG_INIT_STEPS", &
description="Number of steepest descent steps before starting the"// &
" conjugate gradients optimization.", &
default_i_val=2)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CG_RESET_LIMIT", &
description="The CG is reseted if the cosine of the angle between the last "// &
"search direction and the new gradient is larger that the limit.", &
default_r_val=0.1_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL linesearch_create_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_pao_section
END MODULE pao_input