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cp2k/src/input_optimize_basis.F
Ole Schütt b4a17a59ed update to 2024
2024-01-01 21:47:48 +01:00

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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 !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief builds the input structure for optimize_basis
!> \par History
!> 03.2012 created [Florian Schiffmann]
!> \author Florian Schiffmann
! **************************************************************************************************
MODULE input_optimize_basis
USE input_constants, ONLY: do_opt_all,&
do_opt_coeff,&
do_opt_exps,&
do_opt_none
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
USE input_val_types, ONLY: char_t,&
integer_t,&
real_t
USE kinds, ONLY: dp
USE string_utilities, ONLY: s2a
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_optimize_basis'
PUBLIC :: create_optimize_basis_section
CONTAINS
! **************************************************************************************************
!> \brief creates the optimize_basis section
!> \param section ...
!> \author Florian Schiffmann
! **************************************************************************************************
SUBROUTINE create_optimize_basis_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="OPTIMIZE_BASIS", &
description="describes a basis optimization job, in which an ADMM like approach is used to"// &
" find the best exponents and/or coefficients to match a given training set.", &
repeats=.FALSE.)
NULLIFY (keyword, subsection)
CALL keyword_create(keyword, __LOCATION__, name="BASIS_TEMPLATE_FILE", &
description="Name of the basis set file, containing the structure of the new basis set", &
usage="BASIS_TEMPLATE_FILE <FILENAME>", &
type_of_var=char_t, repeats=.FALSE., &
default_c_val="BASIS_SET", n_var=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BASIS_WORK_FILE", &
description="Name of the basis set file which is created to be read as initial guess", &
usage="BASIS_WORK_FILE <FILENAME>", &
type_of_var=char_t, repeats=.FALSE., &
default_c_val="BASIS_WORK_FILE", n_var=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BASIS_OUTPUT_FILE", &
description="Name of the basis set file containing the optimized basis", &
usage="BASIS_OUTPUT_FILE <FILENAME>", &
type_of_var=char_t, repeats=.FALSE., &
default_c_val="BASIS_OUTPUT_FILE", n_var=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="WRITE_FREQUENCY", &
description="Frequency at which the intermediate results should be written", &
usage="WRITE_FREQUENCY 1000", &
default_i_val=5000)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="USE_CONDITION_NUMBER", &
description="Determines whether condition number should be part of optimization or not", &
usage="USE_CONDITION_NUMBER", &
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="BASIS_COMBINATIONS", &
description="If multiple atomic kinds are fitted at the same time, this keyword "// &
"allows to specify which basis sets should be used together in optimization (underived set ID=0). "// &
"If skipped all combinations are used. The order is taken as the kinds and sets are specified in the input", &
repeats=.TRUE., &
usage="BASIS_COMBINATIONS SET_ID(KIND1) SET_ID(KIND2) ... ", type_of_var=integer_t, n_var=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="RESIDUUM_WEIGHT", &
description="This keyword allows to give different weight factors to the "// &
"residuum of the different basis combinations. "// &
"The first entry corresponds to the original basis sets. Every further value is assigned to the combinations "// &
"in the order given for BASIS_COMBINATIONS.", &
repeats=.TRUE., &
usage="RESIDUUM_WEIGHT REAL ", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="CONDITION_WEIGHT", &
description="This keyword allows to give different weight factors to the "// &
"condition number of different basis combinations (LOG(cond) is used). "// &
"The first entry corresponds to the original basis sets. Every further value is assigned to the combinations "// &
"in the order given for BASIS_COMBINATIONS.", &
repeats=.TRUE., &
usage="CONTITION_WEIGHT REAL ", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="GROUP_PARTITION", &
description="Allows the specification of the group mpi group sizes in parallel "// &
"runs. If less Groups than tasks are speciefied, consecutive calculations "// &
"Will be assigned to one group (derived basis sets and then training sets) "// &
"If keyword is skipped, equal group sizes will be generated trying to fit all calculations.", &
repeats=.TRUE., &
usage="GROUP_PARTITION INT INT ... ", type_of_var=integer_t, n_var=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL create_fit_kinds_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_training_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_powell_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_optimize_basis_section
! **************************************************************************************************
!> \brief ...
!> \param section ...
! **************************************************************************************************
SUBROUTINE create_fit_kinds_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
NULLIFY (keyword, subsection)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="FIT_KIND", &
description="specicifies the atomic kinds to be fitted and the basis"// &
" sets associated with the kind.", &
repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="The name of the kind described in this section.", &
usage="H", default_c_val="DEFAULT")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BASIS_SET", &
description="The name of the basis set for the kind. Has to be specified in BASIS_TEMPLATE_FILE.", &
usage="H", default_c_val="DEFAULT")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="INITIAL_DEGREES_OF_FREEDOM", &
description="Specifies the initial degrees of freedom in the basis optimization. "// &
"This can be used to make further specifications easier", &
usage="INITIAL_DEGREES_OF_FREEDOM ALL", &
enum_c_vals=s2a("ALL", "NONE", "COEFFICIENTS", "EXPONENTS"), &
enum_desc=s2a("Set all parameters in the basis to be variable.", &
"Set all parameters in the basis to be fixed.", &
"Set all coefficients in the basis set to be variable.", &
"Set all exponents in the basis to be variable."), &
enum_i_vals=(/do_opt_all, do_opt_none, do_opt_coeff, do_opt_exps/), &
default_i_val=do_opt_coeff)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SWITCH_COEFF_STATE", &
description="Allows to switch the state of a given coefficient from current state "// &
"(varibale/fixed)) to the opposite state. The three integers indicate "// &
"the set number, the angular momentum i'th contraction and i'th coefficient", repeats=.TRUE., &
usage="SWITCH_COEFF_STATE SET L CONTRACTION IPGF", type_of_var=integer_t, n_var=4)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SWITCH_CONTRACTION_STATE", &
description="Allows to switch the state of a given contraction from current state "// &
"(varibale/fixed)) to the opposite state. The three integers indicate "// &
"the set number, the angular momentum and i'th contraction ", repeats=.TRUE., &
usage="SWITCH_CONTRACTION_STATE SET L CONTRACTION ", type_of_var=integer_t, n_var=3)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SWITCH_EXP_STATE", &
description="Allows to switch the state of a given exponent from current state "// &
"(varibale/fixed)) to the opposite state. The two integers indicate "// &
"the set number and i'th exponent", repeats=.TRUE., &
usage="SWITCH_EXP_STATE SET IEXP", type_of_var=integer_t, n_var=2)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SWITCH_SET_STATE", &
description="Allows to switch the states of in a set from current state "// &
"(varibale/fixed)) to the opposite state. The two integers indicate "// &
"the affected part (0=ALL,1=EXPS,2=COEFF) and i'th set", repeats=.TRUE., &
usage="SWITCH_SET_STATE SET IEXP", type_of_var=integer_t, n_var=2)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL create_constrain_exp_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_derived_sets_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_fit_kinds_section
! **************************************************************************************************
!> \brief ...
!> \param section ...
! **************************************************************************************************
SUBROUTINE create_derived_sets_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
NULLIFY (keyword)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="DERIVED_BASIS_SETS", &
description="This section can be used to create subsets of a basis"// &
" which will be fitted at the same time. This is especially useful if connected"// &
" bsis sets e.g. TZVP, DZVP, SZV should be fitted.", &
repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="BASIS_SET_NAME", &
description="Defines the name of the derived basis set, which will be "// &
"automatically generated otherwise.", &
usage="BASIS_SET_NAME {word}", &
type_of_var=char_t, &
repeats=.FALSE., &
default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_SET", &
description="Specifies the reference basis ID which is used as template to create the new set. "// &
"The original basis has ID 0. All following sets are counted in order as specified in the Input."// &
" The descriptors always assume the structure of the input basis set.", &
repeats=.FALSE., usage="REFERNCE_SET INTEGER", default_i_val=0)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="REMOVE_CONTRACTION", &
description="Can be used to remove a contraction from the reference basis set. "// &
"The contraction is speciefied by set number, angular momentum and number of contraction."// &
" The descriptors always assume the structure of the input basis set.", &
repeats=.TRUE., usage="REMOVE_CONTRACTION SET L ICONTRACTION", type_of_var=integer_t, n_var=3)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="REMOVE_SET", &
description="Can be used to remove a set from the reference basis set. ", &
repeats=.TRUE., usage="REMOVE_SET SET", type_of_var=integer_t, n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_derived_sets_section
! **************************************************************************************************
!> \brief ...
!> \param section ...
! **************************************************************************************************
SUBROUTINE create_constrain_exp_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
NULLIFY (keyword)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="CONSTRAIN_EXPONENTS", &
description="specicifies constraints for the exponents to be fitted."// &
" Only a single constraint can be applied to an exponent", &
repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="USE_EXP", &
description="Defines the exponent to be constraint. The two integers indicate "// &
"the set number and i'th exponent. The value -1 can be used to mark all sets/exponents in a set.", &
repeats=.FALSE., usage="USE_EXP SET IEXP", type_of_var=integer_t, n_var=2)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BOUNDARIES", &
description="Defines the boundaries to which the optimization is restricted."// &
" First value is the lower bound, second value is the upper bound.", &
repeats=.FALSE., usage="BOUNDARIES LOWER UPPER", type_of_var=real_t, n_var=2)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_VAR_FRACTION", &
description="Defines the maximum fractionr by which the exponent is allowed to vary."// &
" e.g. 0.5 allows the exp to vary by 0.5*exp in both directions.", &
repeats=.FALSE., usage="MAX_VAR_FRACTION REAL", type_of_var=real_t, n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_constrain_exp_section
! **************************************************************************************************
!> \brief ...
!> \param section ...
! **************************************************************************************************
SUBROUTINE create_training_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
NULLIFY (keyword)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="TRAINING_FILES", &
description="specicifies the location in which the files necessary for"// &
" fitting procedure are located. Each Training set needs a repetition of this section.", &
repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="DIRECTORY", &
description="the directory in which the files are placed", &
usage="DIRECTORY /my/path", &
default_lc_val=".")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="INPUT_FILE_NAME", &
description="the filename of the input file used to run the original calculation", &
usage="INPUT_FILE_NAME my_input.inp", &
default_lc_val="input.inp")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_training_section
! **************************************************************************************************
!> \brief ...
!> \param section ...
! **************************************************************************************************
SUBROUTINE create_powell_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
NULLIFY (keyword)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="OPTIMIZATION", &
description="sets the parameters for optimizition, output frequency and restarts", &
repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="ACCURACY", &
description="Final accuracy requested in optimization (RHOEND)", &
usage="ACCURACY 0.00001", &
default_r_val=1.e-5_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="STEP_SIZE", &
description="Initial step size for search algorithm (RHOBEG)", &
usage="STEP_SIZE 0.005", &
default_r_val=0.1_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_FUN", &
description="Maximum number of function evaluations", &
usage="MAX_FUN 1000", &
default_i_val=5000)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_powell_section
END MODULE input_optimize_basis
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