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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2019 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \par History
!> 10.2005 split input_cp2k into smaller modules [fawzi]
!> \author teo & fawzi
! **************************************************************************************************
MODULE input_cp2k_motion
USE bibliography, ONLY: Brieuc2016,&
Byrd1995,&
Ceriotti2010,&
Ceriotti2012,&
Ceriotti2014,&
Henkelman1999,&
Henkelman2014,&
Kapil2016
USE cp_output_handling, ONLY: add_last_numeric,&
cp_print_key_section_create,&
debug_print_level,&
high_print_level,&
low_print_level,&
medium_print_level
USE cp_units, ONLY: cp_unit_to_cp2k
USE input_constants, ONLY: &
default_bfgs_method_id, default_cell_direct_id, default_cell_geo_opt_id, &
default_cell_md_id, default_cg_method_id, default_dimer_method_id, &
default_lbfgs_method_id, default_minimization_method_id, default_ts_method_id, &
do_mc_gemc_npt, do_mc_gemc_nvt, do_mc_traditional, do_mc_virial, fix_none, fix_x, fix_xy, &
fix_xz, fix_y, fix_yz, fix_z, fmt_id_pdb, fmt_id_xyz, gaussian, helium_cell_shape_cube, &
helium_cell_shape_octahedron, helium_forces_average, helium_forces_last, &
helium_mdist_exponential, helium_mdist_gaussian, helium_mdist_linear, &
helium_mdist_quadratic, helium_mdist_singlev, helium_mdist_uniform, &
helium_sampling_ceperley, helium_sampling_worm, helium_solute_intpot_mwater, &
helium_solute_intpot_none, integrate_exact, integrate_numeric, ls_2pnt, ls_3pnt, ls_fit, &
ls_gold, ls_none, matrix_init_cholesky, matrix_init_diagonal, numerical, perm_cycle, &
perm_plain, propagator_pimd, propagator_rpmd, transformation_normal, transformation_stage
USE input_cp2k_constraints, ONLY: create_constraint_section
USE input_cp2k_free_energy, ONLY: create_fe_section
USE input_cp2k_md, ONLY: create_md_section
USE input_cp2k_motion_print, ONLY: add_format_keyword,&
create_motion_print_section
USE input_cp2k_neb, ONLY: create_band_section
USE input_cp2k_subsys, ONLY: create_rng_section
USE input_cp2k_thermostats, ONLY: create_coord_section,&
create_gle_section,&
create_velocity_section
USE input_cp2k_tmc, ONLY: create_TMC_section
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: integer_t,&
logical_t,&
real_t
USE kinds, ONLY: dp
USE string_utilities, ONLY: s2a
#include "../base/base_uses.f90"
IMPLICIT NONE
PRIVATE
LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_motion'
PUBLIC :: create_motion_section
CONTAINS
! **************************************************************************************************
!> \brief creates the motion section
!> \param section the section to be created
!> \author teo
! **************************************************************************************************
SUBROUTINE create_motion_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_motion_section', &
routineP = moduleN//':'//routineN
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="motion", &
description="This section defines a set of tool connected with the motion of the nuclei.", &
n_keywords=1, n_subsections=1, repeats=.FALSE.)
NULLIFY (subsection)
CALL create_geoopt_section(subsection, __LOCATION__, label="GEO_OPT", &
description="This section sets the environment of the geometry optimizer.", &
just_optimizers=.FALSE., &
use_model_hessian=.TRUE.)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_cell_opt_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_shellcore_opt_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_md_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_driver_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_fe_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_constraint_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_fp_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_mc_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_TMC_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_pint_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_band_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_motion_print_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_motion_section
! **************************************************************************************************
!> \brief creates the Monte Carlo section
!> \param section the section to be created
!> \author matt
! **************************************************************************************************
SUBROUTINE create_mc_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_mc_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="mc", &
description="This section sets parameters to set up a MonteCarlo calculation.", &
n_keywords=10, n_subsections=2, repeats=.FALSE.)
NULLIFY (keyword, subsection)
CALL keyword_create(keyword, __LOCATION__, name="NSTEP", &
description="Specifies the number of MC cycles.", &
usage="NSTEP {integer}", &
default_i_val=100)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="IPRINT", &
description="Prints coordinate/cell/etc information every IPRINT steps.", &
usage="IPRINT {integer}", &
default_i_val=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NMOVES", &
description="Specifies the number of classical moves between energy evaluations. ", &
usage="NMOVES {integer}", &
default_i_val=4)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NSWAPMOVES", &
description="How many insertions to try per swap move.", &
usage="NSWAPMOVES {integer}", &
default_i_val=16)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LBIAS", &
description="Dictates if we presample moves with a different potential.", &
usage="LBIAS {logical}", &
default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LSTOP", &
description="Makes nstep in terms of steps, instead of cycles.", &
usage="LSTOP {logical}", &
default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LDISCRETE", &
description="Changes the volume of the box in discrete steps, one side at a time.", &
usage="LDISCRETE {logical}", &
default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RCLUS", &
description="The cluster cut off radius in angstroms.", &
usage="RCLUS {real}", &
default_r_val=1.0E0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
description="Read initial configuration from restart file.", &
usage="RESTART {logical}", &
default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="NVIRIAL", &
description="Use this many random orientations to compute the second virial coefficient (ENSEMBLE=VIRIAL)", &
usage="NVIRIAL {integer}", &
default_i_val=1000)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ENSEMBLE", &
description="Specify the type of simulation", &
usage="PROGRAM (TRADITIONAL|GEMC_NVT|GEMC_NPT|VIRIAL)", &
enum_c_vals=s2a("TRADITIONAL", "GEMC_NVT", "GEMC_NPT", "VIRIAL"), &
enum_i_vals=(/do_mc_traditional, do_mc_gemc_nvt, do_mc_gemc_npt, do_mc_virial/), &
default_i_val=do_mc_traditional)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RESTART_FILE_NAME", &
description="Name of the restart file for MC information.", &
usage="RESTART_FILE_NAME {filename}", &
default_lc_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MOVES_FILE_NAME", &
description="The file to print the move statistics to.", &
usage="MOVES_FILE_NAME {filename}", &
default_lc_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MOLECULES_FILE_NAME", &
description="The file to print the number of molecules to.", &
usage="MOLECULES_FILE_NAME {filename}", &
default_lc_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="COORDINATE_FILE_NAME", &
description="The file to print the current coordinates to.", &
usage="COORDINATE_FILE_NAME {filename}", &
default_lc_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ENERGY_FILE_NAME", &
description="The file to print current energies to.", &
usage="ENERGY_FILE_NAME {filename}", &
default_lc_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DATA_FILE_NAME", &
description="The file to print current configurational info to.", &
usage="DATA_FILE_NAME {filename}", &
default_lc_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CELL_FILE_NAME", &
description="The file to print current cell length info to.", &
usage="CELL_FILE_NAME {filename}", &
default_lc_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_DISP_FILE_NAME", &
description="The file to print current maximum displacement info to.", &
usage="MAX_DISP_FILE_NAME {filename}", &
default_lc_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BOX2_FILE_NAME", &
description="For GEMC, the name of the input file for the other box.", &
usage="BOX2_FILE_NAME {filename}", &
default_lc_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PRESSURE", &
description="The pressure for NpT simulations, in bar.", &
usage="PRESSURE {real}", &
type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
description="The temperature of the simulation, in Kelvin.", &
usage="TEMPERATURE {real}", &
type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="VIRIAL_TEMPS", &
description="The temperatures you wish to compute the virial coefficient for. Only used if ensemble=VIRIAL.", &
usage="VIRIAL_TEMPS {real} {real} ... ", &
n_var=-1, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DISCRETE_STEP", &
description="The size of the discrete volume move step, in angstroms.", &
usage="DISCRETE_STEP {real}", &
default_r_val=1.0E0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ETA", &
description="The free energy bias (in Kelvin) for swapping a molecule of each type into this box.", &
usage="ETA {real} {real} ... ", &
n_var=-1, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RANDOMTOSKIP", &
description="Number of random numbers from the acceptance/rejection stream to skip", &
usage="RANDOMTOSKIP {integer}", &
default_i_val=0)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL create_avbmc_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_move_prob_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_update_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_max_disp_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_mc_section
! **************************************************************************************************
!> \brief ...
!> \param section will contain the AVBMC parameters for MC
!> \author matt
! **************************************************************************************************
SUBROUTINE create_avbmc_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_avbmc_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="avbmc", &
description="Parameters for Aggregation Volume Bias Monte Carlo (AVBMC) "// &
"which explores cluster formation and destruction. "// &
"Chen and Siepmann, J. Phys. Chem. B 105, 11275-11282 (2001).", &
n_keywords=5, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="PBIAS", &
description="The probability of swapping to an inner region in an AVBMC swap move for each molecule type.", &
usage="PBIAS {real} {real} ... ", &
n_var=-1, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="AVBMC_ATOM", &
description="The target atom for an AVBMC swap move for each molecule type.", &
usage="AVBMC_ATOM {integer} {integer} ... ", &
n_var=-1, type_of_var=integer_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="AVBMC_RMIN", &
description="The inner radius for an AVBMC swap move, in angstroms for every molecule type.", &
usage="AVBMC_RMIN {real} {real} ... ", &
n_var=-1, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="AVBMC_RMAX", &
description="The outer radius for an AVBMC swap move, in angstroms, for every molecule type.", &
usage="AVBMC_RMAX {real} {real} ... ", &
n_var=-1, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_avbmc_section
! **************************************************************************************************
!> \brief ...
!> \param section will contain the probabilities for attempting each move
!> type in Monte Carlo
!> \author matt
! **************************************************************************************************
SUBROUTINE create_move_prob_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_move_prob_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="move_probabilities", &
description="Parameters for fraction of moves performed for each move type.", &
n_keywords=5, n_subsections=2, repeats=.FALSE.)
NULLIFY (keyword, subsection)
CALL keyword_create(keyword, __LOCATION__, name="PMHMC", &
description="The probability of attempting a hybrid MC move.", &
usage="PMHMC {real}", &
type_of_var=real_t, default_r_val=0.0E0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PMTRANS", &
description="The probability of attempting a molecule translation.", &
usage="PMTRANS {real}", &
type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PMCLTRANS", &
description="The probability of attempting a cluster translation.", &
usage="PMCLTRANS {real}", &
type_of_var=real_t, default_r_val=0.0E0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PMAVBMC", &
description="The probability of attempting an AVBMC swap move.", &
usage="PMAVBMC {real}", &
default_r_val=0.0E0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PMTRAION", &
description="The probability of attempting a conformational change.", &
usage="PMTRAION {real}", &
type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PMSWAP", &
description="The probability of attempting a swap move.", &
usage="PMSWAP {real}", &
type_of_var=real_t, default_r_val=0.0E0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PMVOLUME", &
description="The probability of attempting a volume move.", &
usage="PMVOLUME {real}", &
type_of_var=real_t, default_r_val=0.0E0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL create_mol_prob_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_box_prob_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_move_prob_section
! **************************************************************************************************
!> \brief ...
!> \param section will contain the probabilities for attempting various moves
!> on the various molecule types present in the system
!> \author matt
! **************************************************************************************************
SUBROUTINE create_mol_prob_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_mol_prob_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="mol_probabilities", &
description="Probabilities of attempting various moves types on "// &
"the various molecular types present in the simulation.", &
n_keywords=5, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="PMAVBMC_MOL", &
description="The probability of attempting an AVBMC swap move on each molecule type.", &
usage="PMAVBMC_MOL {real} {real} ... ", &
n_var=-1, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PMSWAP_MOL", &
description="The probability of attempting a molecule swap of a given molecule type.", &
usage="PMSWAP_MOL {real} {real} ... ", &
n_var=-1, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PMROT_MOL", &
description="The probability of attempting a molecule rotation of a given molecule type.", &
usage="PMROT_MOL {real} {real} ... ", &
n_var=-1, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PMTRAION_MOL", &
description="The probability of attempting a conformational change of a given molecule type.", &
usage="PMTRAION_MOL {real} {real} ... ", &
n_var=-1, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PMTRANS_MOL", &
description="The probability of attempting a molecule translation of a given molecule type.", &
usage="PMTRANS_MOL {real} {real} ... ", &
n_var=-1, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_mol_prob_section
! **************************************************************************************************
!> \brief ...
!> \param section will contain the probabilities for attempting various moves
!> on the box where the variable is present
!> \author matt
! **************************************************************************************************
SUBROUTINE create_box_prob_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_box_prob_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="BOX_PROBABILITIES", &
description="Probabilities of attempting various moves types on "// &
"the box.", &
n_keywords=2, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="PMHMC_BOX", &
description="The probability of attempting a HMC move on this box.", &
usage="PMHMC_BOX {real}", &
type_of_var=real_t, default_r_val=1.0E0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PMVOL_BOX", &
description="The probability of attempting a volume move on this box (GEMC_NpT).", &
usage="PMVOL_BOX {real}", &
type_of_var=real_t, default_r_val=1.0E0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PMCLUS_BOX", &
description="The probability of attempting a cluster move in this box", &
usage="PMCLUS_BOX {real}", &
type_of_var=real_t, default_r_val=1.0E0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_box_prob_section
! **************************************************************************************************
!> \brief ...
!> \param section will contain the frequency for updating maximum
!> displacements for various moves
!> \author matt
! **************************************************************************************************
SUBROUTINE create_update_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_update_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="MOVE_UPDATES", &
description="Frequency for updating move maximum displacements.", &
n_keywords=2, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="IUPVOLUME", &
description="Every iupvolume steps update maximum volume displacement.", &
usage="IUPVOLUME {integer}", &
default_i_val=10000)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="IUPTRANS", &
description="Every iuptrans steps update maximum translation/rotation/"// &
"configurational changes.", &
usage="IUPTRANS {integer}", &
default_i_val=10000)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="IUPCLTRANS", &
description="Every iupcltrans steps update maximum cluster translation.", &
usage="IUPCLTRANS {integer}", &
default_i_val=10000)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_update_section
! **************************************************************************************************
!> \brief ...
!> \param section will contain the maximum displacements for various moves
!> \author matt
! **************************************************************************************************
SUBROUTINE create_max_disp_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_max_disp_section', &
routineP = moduleN//':'//routineN
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="max_displacements", &
description="The maximum displacements for all attempted moves.", &
n_keywords=1, n_subsections=2, repeats=.FALSE.)
NULLIFY (subsection)
CALL create_mol_disp_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_box_disp_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_max_disp_section
! **************************************************************************************************
!> \brief ...
!> \param section will contain the maximum displacements for all moves which
!> require a value for each molecule type
!> \author matt
! **************************************************************************************************
SUBROUTINE create_mol_disp_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_mol_disp_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="mol_displacements", &
description="Maximum displacements for every move type that requires "// &
"a value for each molecular type in the simulation.", &
n_keywords=5, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="RMBOND", &
description="Maximum bond length displacement, in angstroms, for each molecule type.", &
usage="RMBOND {real} {real} ... ", &
n_var=-1, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RMANGLE", &
description="Maximum bond angle displacement, in degrees, for each molecule type.", &
usage="RMANGLE {real} {real} ...", &
n_var=-1, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RMDIHEDRAL", &
description="Maximum dihedral angle distplacement, in degrees, for each molecule type.", &
usage="RMDIHEDRAL {real} {real} ... ", &
n_var=-1, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RMROT", &
description="Maximum rotational displacement, in degrees, for each molecule type.", &
usage="RMROT {real} {real} ... ", &
n_var=-1, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RMTRANS", &
description="Maximum translational displacement, in angstroms, for each molecule type.", &
usage="RMTRANS {real} {real} ...", &
n_var=-1, type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_mol_disp_section
! **************************************************************************************************
!> \brief ...
!> \param section will contain the maximum displacements for any move that
!> is done on each simulation box
!> \author matt
! **************************************************************************************************
SUBROUTINE create_box_disp_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_box_disp_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="BOX_DISPLACEMENTS", &
description="Maximum displacements for any move that is performed on each"// &
" simulation box.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="RMVOLUME", &
description="Maximum volume displacement, in angstrom**3.", &
usage="RMVOLUME {real}", &
type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RMCLTRANS", &
description="Maximum translational displacement, in angstroms, for each cluster.", &
usage="RMCLTRANS {real}", &
default_r_val=1.0E0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_box_disp_section
! **************************************************************************************************
!> \brief creates the geometry optimization section
!> \param section the section to be created
!> \param location ...
!> \param label ...
!> \param description ...
!> \param just_optimizers ...
!> \param use_model_hessian ...
!> \author teo
! **************************************************************************************************
RECURSIVE SUBROUTINE create_geoopt_section(section, location, label, description, just_optimizers, use_model_hessian)
TYPE(section_type), POINTER :: section
CHARACTER(LEN=*), INTENT(IN) :: location, label, description
LOGICAL, INTENT(IN) :: just_optimizers, use_model_hessian
CHARACTER(len=*), PARAMETER :: routineN = 'create_geoopt_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key, subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, location=location, name=label, description=description, &
n_keywords=1, n_subsections=1, repeats=.FALSE.)
NULLIFY (keyword)
IF (.NOT. just_optimizers) THEN
CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
description="Specify which kind of geometry optimization to perform", &
usage="TYPE (MINIMIZATION|TRANSITION_STATE)", &
enum_c_vals=s2a("MINIMIZATION", "TRANSITION_STATE"), &
enum_desc=s2a("Performs a geometry minimization.", &
"Performs a transition state optimization."), &
enum_i_vals=(/default_minimization_method_id, default_ts_method_id/), &
default_i_val=default_minimization_method_id)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END IF
CALL keyword_create( &
keyword, __LOCATION__, name="OPTIMIZER", &
variants=(/"MINIMIZER"/), &
citations=(/Byrd1995/), &
description="Specify which method to use to perform a geometry optimization.", &
usage="OPTIMIZER {BFGS|LBFGS|CG}", &
enum_c_vals=s2a("BFGS", "LBFGS", "CG"), &
enum_desc=s2a("Most efficient minimizer, but only for 'small' systems, "// &
"as it relies on diagonalization of a full Hessian matrix", &
"Limited-memory variant of BFGS suitable for large systems. "// &
"Not as well fine-tuned but can be more robust.", &
"conjugate gradients, robust minimizer (depending on the line search) also OK for large systems"), &
enum_i_vals=(/default_bfgs_method_id, default_lbfgs_method_id, default_cg_method_id/), &
default_i_val=default_bfgs_method_id)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
description="Specifies the maximum number of geometry optimization steps. "// &
"One step might imply several force evaluations for the CG and LBFGS optimizers.", &
usage="MAX_ITER {integer}", &
default_i_val=200)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_DR", &
description="Convergence criterion for the maximum geometry change "// &
"between the current and the last optimizer iteration.", &
usage="MAX_DR {real}", &
default_r_val=0.0030_dp, unit_str="bohr")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_FORCE", &
description="Convergence criterion for the maximum force component of the current configuration.", &
usage="MAX_FORCE {real}", &
default_r_val=0.00045_dp, unit_str="hartree/bohr")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RMS_DR", &
description="Convergence criterion for the root mean square (RMS) geometry"// &
" change between the current and the last optimizer iteration.", &
usage="RMS_DR {real}", unit_str="bohr", &
default_r_val=0.0015_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RMS_FORCE", &
description="Convergence criterion for the root mean square (RMS) force of the current configuration.", &
usage="RMS_FORCE {real}", unit_str="hartree/bohr", &
default_r_val=0.00030_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="step_start_val", &
description="The starting step value for the "//TRIM(label)//" module.", &
usage="step_start_val <integer>", default_i_val=0)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL create_lbfgs_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_cg_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_bfgs_section(subsection, use_model_hessian)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
IF (.NOT. just_optimizers) THEN
! Transition states section
CALL create_ts_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! Create the PRINT subsection
NULLIFY (subsection)
CALL section_create(subsection, __LOCATION__, name="PRINT", &
description="Controls the printing properties during a geometry optimization run", &
n_keywords=0, n_subsections=1, repeats=.TRUE.)
NULLIFY (print_key)
CALL cp_print_key_section_create( &
print_key, __LOCATION__, "program_run_info", &
description="Controls the printing of basic information during the Geometry Optimization", &
print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END IF
END SUBROUTINE create_geoopt_section
! **************************************************************************************************
!> \brief creates the section for the shell-core optimization
!> \param section the section to be created
!> \author Caino
! **************************************************************************************************
SUBROUTINE create_shellcore_opt_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_shellcore_opt_section', &
routineP = moduleN//':'//routineN
TYPE(section_type), POINTER :: print_key, subsection
CALL create_geoopt_section( &
section, __LOCATION__, label="SHELL_OPT", &
description="This section sets the environment for the optimization of the shell-core distances"// &
" that might turn to be necessary along a MD run using a shell-model potential. "// &
" The optimization procedure is activated when at least one of the shell-core "// &
"pairs becomes too elongated, i.e. when the assumption of point dipole is not longer valid.", &
just_optimizers=.TRUE., &
use_model_hessian=.FALSE.)
NULLIFY (print_key, subsection)
! Create the PRINT subsection
NULLIFY (subsection)
CALL section_create(subsection, __LOCATION__, name="PRINT", &
description="Controls the printing properties during a shell-core optimization procedure", &
n_keywords=0, n_subsections=1, repeats=.TRUE.)
NULLIFY (print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
description="Controls the printing of basic information during the Optimization", &
print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_shellcore_opt_section
! **************************************************************************************************
!> \brief creates the section for the cell optimization
!> \param section the section to be created
!> \author Teodoro Laino [tlaino] - University of Zurich - 03.2008
! **************************************************************************************************
SUBROUTINE create_cell_opt_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_cell_opt_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key, subsection
CALL create_geoopt_section(section, __LOCATION__, label="CELL_OPT", &
description="This section sets the environment for the optimization of the simulation cell."// &
" Two possible schemes are available: (1) Zero temperature optimization; "// &
" (2) Finite temperature optimization. ", &
just_optimizers=.TRUE., &
use_model_hessian=.FALSE.)
NULLIFY (keyword, print_key, subsection)
CALL keyword_create( &
keyword, __LOCATION__, name="TYPE", &
description="Specify which kind of method to use for the optimization of the simulation cell", &
usage="TYPE (GEO_OPT|MD|DIRECT_CELL_OPT)", &
enum_c_vals=s2a("GEO_OPT", "MD", "DIRECT_CELL_OPT"), &
enum_desc=s2a( &
"Performs a geometry optimization (the GEO_OPT section must be defined) between cell optimization steps. "// &
" The stress tensor is computed at the optimized geometry.", &
"Performs a molecular dynamics run (the MD section needs must defined) for computing the stress tensor "// &
" used for the cell optimization.", &
"Performs a geometry and cell optimization at the same time."// &
" The stress tensor is computed at every step"), &
enum_i_vals=(/default_cell_geo_opt_id, default_cell_md_id, default_cell_direct_id/), &
default_i_val=default_cell_direct_id)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="EXTERNAL_PRESSURE", &
description="Specifies the external pressure (1 value or the full 9 components of the pressure tensor) "// &
"applied during the cell optimization.", &
usage="EXTERNAL_PRESSURE {REAL} .. {REAL}", unit_str="bar", &
default_r_vals=(/cp_unit_to_cp2k(100.0_dp, "bar"), 0.0_dp, 0.0_dp, &
0.0_dp, cp_unit_to_cp2k(100.0_dp, "bar"), 0.0_dp, &
0.0_dp, 0.0_dp, cp_unit_to_cp2k(100.0_dp, "bar")/), n_var=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="KEEP_ANGLES", &
description="Keep angles between the cell vectors constant, but allow the lenghts of the"// &
" cell vectors to change independently."// &
" Albeit general, this is most useful for triclinic cells, to enforce higher symmetry, see KEEP_SYMMETRY.", &
usage="KEEP_ANGLES TRUE", 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="KEEP_SYMMETRY", &
description="Keep the requested initial cell symmetry (e.g. during a cell optimisation). "// &
"The initial symmetry must be specified in the &CELL section.", &
usage="KEEP_SYMMETRY yes", 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="CONSTRAINT", &
description="Imposes a constraint on the pressure tensor by fixing the specified cell components.", &
usage="CONSTRAINT (none|x|y|z|xy|xz|yz)", &
enum_desc=s2a("Fix nothing", &
"Fix only x component", &
"Fix only y component", &
"Fix only z component", &
"Fix x and y component", &
"Fix x and z component", &
"Fix y and z component"), &
enum_c_vals=s2a("NONE", "X", "Y", "Z", "XY", "XZ", "YZ"), &
enum_i_vals=(/fix_none, fix_x, fix_y, fix_z, fix_xy, fix_xz, fix_yz/), &
default_i_val=fix_none)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PRESSURE_TOLERANCE", &
description="Specifies the Pressure tolerance (compared to the external pressure) to achieve "// &
"during the cell optimization.", &
usage="PRESSURE_TOLERANCE {REAL}", unit_str="bar", &
default_r_val=cp_unit_to_cp2k(100.0_dp, "bar"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! Create the PRINT subsection
NULLIFY (subsection)
CALL section_create(subsection, __LOCATION__, name="PRINT", &
description="Controls the printing properties during a geometry optimization run", &
n_keywords=0, n_subsections=1, repeats=.TRUE.)
NULLIFY (print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
description="Controls the printing of basic information during the Geometry Optimization", &
print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "cell", &
description="Controls the printing of the cell eveytime a calculation using a new cell is started.", &
print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__", &
unit_str="angstrom")
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_cell_opt_section
! **************************************************************************************************
!> \brief creates the section for tuning transition states search
!> \param section the section to be created
!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
! **************************************************************************************************
SUBROUTINE create_ts_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_ts_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key, subsection, subsection2, &
subsection3
! Create the Transition State subsection
NULLIFY (section, keyword, subsection, subsection2)
CALL section_create(section, __LOCATION__, name="TRANSITION_STATE", &
description="Specifies parameters to perform a transition state search", &
n_keywords=0, n_subsections=1, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
description="Specify which kind of method to use for locating transition states", &
citations=(/Henkelman1999/), &
usage="TYPE (DIMER)", &
enum_c_vals=s2a("DIMER"), &
enum_desc=s2a("Uses the dimer method to optimize transition states."), &
enum_i_vals=(/default_dimer_method_id/), &
default_i_val=default_dimer_method_id)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL section_create(subsection, __LOCATION__, name="DIMER", &
description="Specifies parameters for Dimer Method", &
n_keywords=0, n_subsections=1, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="DR", &
description="This keyword sets the value for the DR parameter.", &
usage="DR {real}", unit_str='angstrom', &
default_r_val=cp_unit_to_cp2k(0.01_dp, "angstrom"))
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="INTERPOLATE_GRADIENT", &
description="This keyword controls the interpolation of the gradient whenever possible"// &
" during the optimization of the Dimer. The use of this keywords saves 1 evaluation "// &
" of energy/forces.", usage="INTERPOLATE_GRADIENT {logical}", default_l_val=.TRUE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ANGLE_TOLERANCE", &
description="This keyword sets the value of the tolerance angle for the line search "// &
" performed to optimize the orientation of the dimer.", &
usage="ANGLE_TOL {real}", unit_str='rad', &
default_r_val=cp_unit_to_cp2k(5.0_dp, "deg"))
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="K-DIMER", &
description="This keyword activates the constrained k-dimer translation"// &
" J. Chem. Phys. 141, 164111 (2014).", &
citations=(/Henkelman2014/), &
usage="K-DIMER {logica}", &
default_l_val=.FALSE., &
lone_keyword_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BETA", &
description="Exponential factor for the switching function used in K-DIMER", &
usage="BETA {real}", &
default_r_val=5.0_dp, &
lone_keyword_r_val=5.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL create_geoopt_section( &
subsection2, __LOCATION__, label="ROT_OPT", &
description="This section sets the environment for the optimization of the rotation of the Dimer.", &
just_optimizers=.TRUE., &
use_model_hessian=.FALSE.)
NULLIFY (subsection3)
CALL section_create(subsection3, __LOCATION__, name="PRINT", &
description="Controls the printing properties during the dimer rotation optimization run", &
n_keywords=0, n_subsections=1, repeats=.TRUE.)
NULLIFY (print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
description="Controls the printing of basic information during the Geometry Optimization", &
print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(subsection3, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "ROTATIONAL_INFO", &
description="Controls the printing basic info during the cleaning of the "// &
"rotational degrees of freedom.", print_level=low_print_level, &
add_last=add_last_numeric, filename="__STD_OUT__")
CALL keyword_create(keyword, __LOCATION__, name="COORDINATES", &
description="Prints atomic coordinates after rotation", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(subsection3, print_key)
CALL section_release(print_key)
CALL section_add_subsection(subsection2, subsection3)
CALL section_release(subsection3)
CALL section_add_subsection(subsection, subsection2)
CALL section_release(subsection2)
CALL section_create(subsection2, __LOCATION__, name="DIMER_VECTOR", &
description="Specifies the initial dimer vector (used frequently to restart DIMER calculations)."// &
" If not provided the starting orientation of the dimer is chosen randomly.", &
n_keywords=0, n_subsections=1, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="Specify on each line the components of the dimer vector.", repeats=.TRUE., &
usage="{Real} {Real} {Real}", type_of_var=real_t, n_var=-1)
CALL section_add_keyword(subsection2, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(subsection, subsection2)
CALL section_release(subsection2)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_ts_section
! **************************************************************************************************
!> \brief creates the BFGS section
!> \param section the section to be created
!> \param use_model_hessian ...
!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
! **************************************************************************************************
SUBROUTINE create_bfgs_section(section, use_model_hessian)
TYPE(section_type), POINTER :: section
LOGICAL, INTENT(IN) :: use_model_hessian
CHARACTER(len=*), PARAMETER :: routineN = 'create_bfgs_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key
! create the BFGS subsection
NULLIFY (section, keyword, print_key)
CALL section_create(section, __LOCATION__, name="BFGS", &
description="Provides parameters to tune the BFGS optimization", &
n_keywords=0, n_subsections=1, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="TRUST_RADIUS", &
description="Trust radius used in BFGS. Previously set to 0.1. "// &
"Large values can lead to instabilities", &
usage="TRUST_RADIUS {real}", unit_str='angstrom', &
default_r_val=cp_unit_to_cp2k(0.25_dp, "angstrom"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="USE_MODEL_HESSIAN", &
description="Uses a model Hessian as initial guess instead of a unit matrix."// &
" Should lead in general to improved convergence might be switched off for exotic cases", &
usage="USE_MODEL_HESSIAN", &
default_l_val=use_model_hessian, lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="USE_RAT_FUN_OPT", &
description="Includes a rational function optimization to determine the step."// &
" Previously default but did not improve convergence in many cases", &
usage="USE_RAT_FUN_OPT", &
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="RESTART_HESSIAN", &
description="Controls the reading of the initial Hessian from file.", &
usage="RESTART_HESSIAN", &
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="RESTART_FILE_NAME", &
description="Specifies the name of the file used to read the initial Hessian.", &
usage="RESTART_FILE_NAME {filename}", &
default_lc_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
description="Controls the printing of Hessian Restart file", &
print_level=low_print_level, add_last=add_last_numeric, filename="BFGS", &
common_iter_levels=2)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
END SUBROUTINE create_bfgs_section
! **************************************************************************************************
!> \brief creates the CG section
!> \param section the section to be created
!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
! **************************************************************************************************
SUBROUTINE create_cg_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_cg_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection, subsubsection
! create the CG subsection
NULLIFY (section, subsection, subsubsection, keyword)
CALL section_create(section, __LOCATION__, name="CG", &
description="Provides parameters to tune the conjugate gradient optimization", &
n_keywords=0, n_subsections=1, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="MAX_STEEP_STEPS", &
description="Maximum number of steepest descent steps before starting the"// &
" conjugate gradients optimization.", &
usage="MAX_STEEP_STEPS {integer}", &
default_i_val=0)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RESTART_LIMIT", &
description="Cosine of the angle between two consecutive searching directions."// &
" If the angle during a CG optimization is less than the one corresponding to "// &
" to the RESTART_LIMIT the CG is reset and one step of steepest descent is "// &
" performed.", &
usage="RESTART_LIMIT {real}", &
default_r_val=0.9_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="FLETCHER_REEVES", &
description="Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients", &
usage="FLETCHER-REEVES", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! Line Search section
CALL section_create(subsection, __LOCATION__, name="LINE_SEARCH", &
description="Provides parameters to tune the line search during the conjugate gradient optimization", &
n_keywords=0, n_subsections=1, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
description="1D line search algorithm to be used with the CG optimizer,"// &
" in increasing order of robustness and cost. ", &
usage="TYPE GOLD", &
default_i_val=ls_gold, &
enum_c_vals=s2a("NONE", "2PNT", "3PNT", "GOLD", "FIT"), &
enum_desc=s2a("take fixed lenght steps", &
"extrapolate based on 2 points", &
"extrapolate based on on 3 points", &
"perform 1D golden section search of the minimum (very expensive)", &
"perform 1D fit of a parabola on several evaluation of energy "// &
"(very expensive and more robust vs numerical noise)"), &
enum_i_vals=(/ls_none, ls_2pnt, ls_3pnt, ls_gold, ls_fit/))
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
! 2PNT
NULLIFY (subsubsection)
CALL section_create(subsubsection, __LOCATION__, name="2PNT", &
description="Provides parameters to tune the line search for the two point based line search.", &
n_keywords=0, n_subsections=1, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="MAX_ALLOWED_STEP", &
description="Max allowed value for the line search step.", &
usage="MAX_ALLOWED_STEP {real}", unit_str="internal_cp2k", &
default_r_val=0.25_dp)
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="LINMIN_GRAD_ONLY", &
description="Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).", &
usage="LINMIN_GRAD_ONLY T", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(subsection, subsubsection)
CALL section_release(subsubsection)
! GOLD
NULLIFY (subsubsection)
CALL section_create(subsubsection, __LOCATION__, name="GOLD", &
description="Provides parameters to tune the line search for the gold search.", &
n_keywords=0, n_subsections=1, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="INITIAL_STEP", &
description="Initial step size used, e.g. for bracketing or minimizers. "// &
"Might need to be reduced for systems with close contacts", &
usage="INITIAL_STEP {real}", unit_str="internal_cp2k", &
default_r_val=0.2_dp)
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BRACK_LIMIT", &
description="Limit in 1D bracketing during line search in Conjugate Gradients Optimization.", &
usage="BRACK_LIMIT {real}", unit_str="internal_cp2k", &
default_r_val=100.0_dp)
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BRENT_TOL", &
description="Tolerance requested during Brent line search in Conjugate Gradients Optimization.", &
usage="BRENT_TOL {real}", unit_str="internal_cp2k", &
default_r_val=0.01_dp)
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BRENT_MAX_ITER", &
description="Maximum number of iterations in brent algorithm "// &
"(used for the line search in Conjugated Gradients Optimization)", &
usage="BRENT_MAX_ITER {integer}", &
default_i_val=100)
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)
END SUBROUTINE create_cg_section
! **************************************************************************************************
!> \brief creates the LBFGS section
!> \param section the section to be created
!> \author Teodoro Laino [tlaino] - University of Zurich - 01.2008
! **************************************************************************************************
SUBROUTINE create_lbfgs_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_lbfgs_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
! create the LBFGS section
NULLIFY (section, keyword)
CALL section_create(section, __LOCATION__, name="LBFGS", &
description="Provides parameters to tune the limited memory BFGS (LBFGS) optimization", &
n_keywords=0, n_subsections=1, repeats=.FALSE., &
citations=(/Byrd1995/))
CALL keyword_create(keyword, __LOCATION__, name="MAX_H_RANK", &
description="Maximum rank (and consequently size) of the "// &
"approximate Hessian matrix used by the LBFGS optimizer. "// &
"Larger values (e.g. 30) will accelerate the convergence behaviour "// &
"at the cost of a larger memory consumption.", &
usage="MAX_H_RANK {integer}", &
default_i_val=5)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_F_PER_ITER", &
description="Maximum number of force evaluations per iteration"// &
"(used for the line search)", &
usage="MAX_F_PER_ITER {integer}", &
default_i_val=20)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="WANTED_PROJ_GRADIENT", &
description="Convergence criterion (overrides the general ones):"// &
"Requested norm threshold of the gradient multiplied "// &
"by the approximate Hessian.", &
usage="WANTED_PROJ_GRADIENT {real}", unit_str="internal_cp2k", &
default_r_val=1.0E-16_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="WANTED_REL_F_ERROR", &
description="Convergence criterion (overrides the general ones):"// &
"Requested relative error on the objective function"// &
"of the optimizer (the energy)", &
usage="WANTED_REL_F_ERROR {real}", unit_str="internal_cp2k", &
default_r_val=1.0E-16_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="TRUST_RADIUS", &
description="Trust radius used in LBFGS. Not completely in depth tested. Negativ values means no trust radius is used.", &
usage="TRUST_RADIUS {real}", unit_str='angstrom', &
default_r_val=-1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_lbfgs_section
! **************************************************************************************************
!> \brief creates the flexible_partitioning section
!> \param section the section to be created
!> \author Joost VandeVondele [04.2006]
! **************************************************************************************************
SUBROUTINE create_fp_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_fp_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="FLEXIBLE_PARTITIONING", &
description="This section sets up flexible_partitioning", &
n_keywords=1, n_subsections=1, repeats=.FALSE.)
NULLIFY (keyword, print_key)
CALL keyword_create(keyword, __LOCATION__, name="CENTRAL_ATOM", &
description="Specifies the central atom.", &
usage="CENTRAL_ATOM {integer}", &
n_var=1, type_of_var=integer_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="INNER_ATOMS", &
description="Specifies the list of atoms that should remain close to the central atom.", &
usage="INNER_ATOMS {integer} {integer} .. {integer}", &
n_var=-1, type_of_var=integer_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OUTER_ATOMS", &
description="Specifies the list of atoms that should remain far from the central atom.", &
usage="OUTER_ATOMS {integer} {integer} .. {integer}", &
n_var=-1, type_of_var=integer_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="INNER_RADIUS", &
description="radius of the inner wall", &
usage="INNER_RADIUS {real} ", type_of_var=real_t, &
n_var=1, unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OUTER_RADIUS", &
description="radius of the outer wall", &
usage="OUTER_RADIUS {real} ", type_of_var=real_t, &
n_var=1, unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
description="Sets the force constant of the repulsive harmonic potential", &
usage="STRENGTH 1.0", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BIAS", &
description="If a bias potential counter-acting the weight term should be applied (recommended).", &
usage="BIAS F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
description="Sets the temperature parameter that is used in the baising potential."// &
"It is recommended to use the actual simulation temperature", &
usage="TEMPERATURE 300", default_r_val=300.0_dp, unit_str='K')
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SMOOTH_WIDTH", &
description="Sets the width of the smooth counting function.", &
usage="SMOOTH_WIDTH 0.2", default_r_val=0.02_dp, unit_str='angstrom')
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL cp_print_key_section_create(print_key, __LOCATION__, "WEIGHTS", &
description="Controls the printing of FP info during flexible partitioning simulations.", &
print_level=low_print_level, common_iter_levels=1, &
filename="FLEXIBLE_PARTIONING")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "CONTROL", &
description="Controls the printing of FP info at startup", &
print_level=low_print_level, common_iter_levels=1, &
filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
END SUBROUTINE create_fp_section
! **************************************************************************************************
!> \brief ...
!> \param section will contain the driver section
!> \author mceriotti
! **************************************************************************************************
SUBROUTINE create_driver_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_driver_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="DRIVER", &
description="This section defines the parameters needed to run in i-PI driver mode.", &
citations=(/Ceriotti2014, Kapil2016/), &
n_keywords=3, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="unix", &
description="Use a UNIX socket rather than an INET socket.", &
usage="unix LOGICAL", &
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="port", &
description="Port number for the i-PI server.", &
usage="port <INTEGER>", &
default_i_val=12345)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="host", &
description="Host name for the i-PI server.", &
usage="host <HOSTNAME>", &
default_c_val="localhost")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SLEEP_TIME", &
description="Sleeping time while waiting for for driver commands [s].", &
usage="SLEEP_TIME 0.1", &
default_r_val=0.01_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_driver_section
! **************************************************************************************************
!> \brief creates the section for a path integral run
!> \param section will contain the pint section
!> \author fawzi
! **************************************************************************************************
SUBROUTINE create_pint_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_pint_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key, subsection, subsubsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="PINT", &
description="The section that controls a path integral run", &
n_keywords=13, n_subsections=9, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="p", &
description="Specify number beads to use", repeats=.FALSE., &
default_i_val=3)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="proc_per_replica", &
description="Specify number of processors to use for each replica", &
repeats=.FALSE., default_i_val=0)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="num_steps", &
description="Number of steps (if MAX_STEP is not explicitly given"// &
" the program will perform this number of steps)", repeats=.FALSE., &
default_i_val=3)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_STEP", &
description="Maximum step number (the program will stop if"// &
" ITERATION >= MAX_STEP even if NUM_STEPS has not been reached)", &
repeats=.FALSE., default_i_val=10)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="iteration", &
description="Specify the iteration number from which it should be "// &
"counted", default_i_val=0)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="Temp", &
description="The temperature you want to simulate", &
default_r_val=cp_unit_to_cp2k(300._dp, "K"), &
unit_str="K")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="T_tol", variants=(/"temp_to"/), &
description="threshold for the oscillations of the temperature "// &
"excedeed which the temperature is rescaled. 0 means no rescaling.", &
default_r_val=0._dp, unit_str="K")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="dt", &
description="timestep (might be subdivised in nrespa subtimesteps", &
repeats=.FALSE., &
default_r_val=cp_unit_to_cp2k(1.0_dp, "fs"), &
usage="dt 1.0", unit_str="fs")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="HARM_INT", &
description="integrator scheme for integrating the harmonic bead springs.", &
usage="HARM_INT (NUMERIC|EXACT)", &
default_i_val=integrate_numeric, &
enum_c_vals=s2a("NUMERIC", "EXACT"), &
enum_i_vals=(/integrate_numeric, integrate_exact/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="nrespa", &
description="number of respa steps for the bead for each md step", &
repeats=.FALSE., default_i_val=5)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="transformation", &
description="Specifies the coordinate transformation to use", &
usage="TRANSFORMATION (NORMAL|STAGE)", &
default_i_val=transformation_normal, &
enum_c_vals=s2a("NORMAL", "STAGE"), &
enum_i_vals=(/transformation_normal, transformation_stage/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="propagator", &
description="Specifies the real time propagator to use", &
usage="PROPAGATOR (PIMD|RPMD)", &
default_i_val=propagator_pimd, &
enum_c_vals=s2a("PIMD", "RPMD"), &
enum_i_vals=(/propagator_pimd, propagator_rpmd/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="FIX_CENTROID_POS", &
description="Propagate all DOF but the centroid - "// &
"useful for equilibration of the non-centroid modes "// &
"(activated only if TRANSFORMATION==NORMAL)", &
repeats=.FALSE., default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (subsection, subsubsection)
CALL section_create(subsection, __LOCATION__, name="NORMALMODE", &
description="Controls the normal mode transformation", &
n_keywords=3, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="Q_CENTROID", &
description="Value of the thermostat mass of centroid degree of freedom", &
repeats=.FALSE., default_r_val=-1.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="Q_BEAD", &
description="Value of the thermostat mass of non-centroid degrees of freedom", &
repeats=.FALSE., default_r_val=-1.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MODEFACTOR", &
description="mass scale factor for non-centroid degrees of freedom", &
repeats=.FALSE., default_r_val=1.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL section_create(subsection, __LOCATION__, name="staging", &
description="The section that controls the staging transformation", &
n_keywords=2, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="j", &
description="Value of the j parameter for the staging transformation", &
repeats=.FALSE., default_i_val=2)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="Q_END", &
description="Value of the nose-hoover mass for the endbead (Q_end)", &
repeats=.FALSE., default_i_val=2)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL section_create(subsection, __LOCATION__, name="BEADS", &
description="Sets positions and velocities of the beads", &
n_keywords=0, n_subsections=2, &
repeats=.FALSE.)
CALL create_coord_section(subsubsection, "BEADS")
CALL section_add_subsection(subsection, subsubsection)
CALL section_release(subsubsection)
CALL create_velocity_section(subsubsection, "BEADS")
CALL section_add_subsection(subsection, subsubsection)
CALL section_release(subsubsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL section_create(subsection, __LOCATION__, name="NOSE", &
description="Controls the Nose-Hoover thermostats", &
n_keywords=1, n_subsections=2, &
repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="nnos", &
description="length of nose-hoover chain. 0 means no thermostat", &
repeats=.FALSE., default_i_val=2)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL create_coord_section(subsubsection, "NOSE")
CALL section_add_subsection(subsection, subsubsection)
CALL section_release(subsubsection)
CALL create_velocity_section(subsubsection, "NOSE")
CALL section_add_subsection(subsection, subsubsection)
CALL section_release(subsubsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_gle_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL section_create(subsection, __LOCATION__, name="PILE", &
description="Controls the PI Langevin Equation thermostat."// &
" Needs the exact harmonic integrator."// &
" May lead to unphysical motions if constraint e.g. FIXED_ATOMS, is applied."// &
" RESTART_HELIUM section has to be .FALSE. when restarting the PIGLET job.", &
citations=(/Ceriotti2010/), &
n_keywords=2, n_subsections=1, &
repeats=.FALSE.)
CALL create_rng_section(subsubsection)
CALL section_add_subsection(subsection, subsubsection)
CALL section_release(subsubsection)
CALL keyword_create(keyword, __LOCATION__, name="TAU", &
description="Time constant for centroid motion. "// &
"If zero or negative the centroid is not thermostated.", &
usage="TAU {real}", type_of_var=real_t, &
unit_str="fs", n_var=1, default_r_val=1000.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", &
description="Scaling of friction to mode coupling", &
usage="LAMBDA {real}", type_of_var=real_t, &
n_var=1, default_r_val=0.5_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL section_create(subsection, __LOCATION__, name="PIGLET", &
description="Controls the PI Generalized Langevin Equation thermostat."// &
" Needs the exact harmonic integrator", &
citations=(/Ceriotti2012/), &
n_keywords=3, n_subsections=2, &
repeats=.FALSE.)
CALL create_rng_section(subsubsection)
CALL section_add_subsection(subsection, subsubsection)
CALL section_release(subsubsection)
CALL section_create(subsubsection, __LOCATION__, name="EXTRA_DOF", &
description="Additional degrees of freedom to ensure Markovian Dynamics.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="Restart values for additional degrees of freedom" &
//" (only for restarts, do not set explicitly)", &
repeats=.FALSE., &
type_of_var=real_t, n_var=-1)
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(subsection, subsubsection)
CALL section_release(subsubsection)
CALL keyword_create(keyword, __LOCATION__, name="NEXTRA_DOF", &
description="Number of extra degrees of freedom to ensure markovian dynamics", &
repeats=.FALSE., default_i_val=8)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MATRICES_FILE_NAME", &
description="Filename containig the raw matrices from "// &
"https://gle4md.org/index.html?page=matrix", &
repeats=.FALSE., default_lc_val="PIGLET.MAT")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SMATRIX_INIT", &
description="Select algorithm to initialize piglet S-matrices", &
usage="SMATRIX_INIT (CHOLESKY|DIAGONAL)", &
default_i_val=matrix_init_cholesky, &
enum_c_vals=s2a("CHOLESKY", "DIAGONAL"), &
enum_i_vals=(/matrix_init_cholesky, matrix_init_diagonal/))
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL section_create(subsection, __LOCATION__, name="QTB", &
description="Controls the QTB-PILE thermostat."// &
" Needs the exact harmonic integrator", &
citations=(/Brieuc2016/), &
n_keywords=6, n_subsections=1, &
repeats=.FALSE.)
CALL create_rng_section(subsubsection)
CALL section_add_subsection(subsection, subsubsection)
CALL section_release(subsubsection)
CALL keyword_create(keyword, __LOCATION__, name="TAU", &
description="Time constant for centroid motion. ", &
usage="TAU {real}", type_of_var=real_t, &
unit_str="fs", n_var=1, default_r_val=1000.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", &
description="Scaling of friction to ring polymer NM freq.", &
usage="LAMBDA {real}", type_of_var=real_t, &
n_var=1, default_r_val=0.5_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="FP", &
description="Defines which version to use "// &
"0: f_P^(0), 1: f_P^(1)", &
usage="FP {integer}", type_of_var=integer_t, &
n_var=1, default_i_val=1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="TAUCUT", &
description="Inverse of cutoff freq. for the centroid mode", &
usage="TAUCUT {real}", type_of_var=real_t, &
unit_str="fs", n_var=1, default_r_val=0.5_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LAMBCUT", &
description="Scaling of cutoff freq. to ring polymer NM freq.", &
usage="LAMBCUT {real}", type_of_var=real_t, &
n_var=1, default_r_val=2.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NF", &
description="Number of points used for the convolution product.", &
usage="NF {integer}", type_of_var=integer_t, &
n_var=1, default_i_val=128)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL section_create(subsection, __LOCATION__, name="INIT", &
description="Controls the initialization if the beads are not present", &
repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="LEVY_POS_SAMPLE", &
description="Sample bead positions assuming free particle "// &
"behavior (performs a Levy random walk of length P around "// &
"the classical position of each atom at the physical "// &
"temperature defined in PINT%TEMP)", &
repeats=.FALSE., default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LEVY_CORRELATED", &
description="Use the same Levy path for all atoms, though "// &
"with mass-dependent variances (might help at very low T)", &
repeats=.FALSE., default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LEVY_TEMP_FACTOR", &
description="Multiplicative correction factor for the "// &
"temperature at which the Levy walk is performed "// &
"(correction is due to the interactions that modify "// &
"the spread of a free particle)", &
repeats=.FALSE., default_r_val=1.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LEVY_SEED", &
description="Initial seed for the (pseudo)random number "// &
"generator that controls Levy walk for bead positions.", &
usage="LEVY_SEED <INTEGER>", default_i_val=1234, &
repeats=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="THERMOSTAT_SEED", &
description="Initial seed for the (pseudo)random number "// &
"generator that controls the PILE and PIGLET thermostats.", &
usage="THERMOSTAT_SEED <INTEGER>", default_i_val=12345, &
repeats=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RANDOMIZE_POS", &
description="add gaussian noise to the positions of the beads", &
repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CENTROID_SPEED", &
description="adds random velocity component to the centroid modes "// &
"(useful to correct for the averaging out of the speed of various beads)", &
repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="VELOCITY_QUENCH", &
description="set the initial velocities to zero", &
repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="VELOCITY_SCALE", &
description="scale initial velocities to the temperature given in MOTION%PINT%TEMP", &
repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_helium_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL section_create(subsection, __LOCATION__, name="PRINT", &
description="Controls the path integral-specific output", &
n_keywords=2, n_subsections=0, repeats=.FALSE.)
NULLIFY (print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY", &
description="Controls the output of the path integral energies", &
print_level=low_print_level, common_iter_levels=1)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "ACTION", &
description="Controls the output of the path integral action", &
print_level=medium_print_level, common_iter_levels=1)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "CENTROID_POS", &
description="Controls the output of the centroid's position", &
unit_str="angstrom", &
print_level=low_print_level, common_iter_levels=1)
CALL add_format_keyword(keyword, print_key, pos=.TRUE., &
description="Output file format for the positions of centroid")
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "CENTROID_VEL", &
description="Controls the output of the centroid's velocity", &
unit_str="bohr*au_t^-1", &
print_level=low_print_level, common_iter_levels=1)
CALL add_format_keyword(keyword, print_key, pos=.FALSE., &
description="Output file format for the velocity of centroid")
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "CENTROID_GYR", &
description="Controls the output of the centroid's radii of gyration", &
unit_str="angstrom", &
print_level=low_print_level, common_iter_levels=1)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "COM", &
description="Controls the output of the center of mass", &
print_level=high_print_level, common_iter_levels=1)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL keyword_create(keyword, __LOCATION__, name="IMAGINARY_TIME_STRIDE", &
description="Prints only every nth bead trajectory", &
repeats=.FALSE., default_i_val=1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_pint_section
! ***************************************************************************
!> \brief Create the input section for superfluid helium solvent.
!> \author Lukasz Walewski
! ***************************************************************************
! **************************************************************************************************
!> \brief ...
!> \param section ...
! **************************************************************************************************
SUBROUTINE create_helium_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_helium_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key, subsection, subsubsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="HELIUM", &
description="The section that controls optional helium solvent"// &
" environment (highly experimental, not for general use yet)", &
n_keywords=31, n_subsections=9, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="Whether or not to actually use this section", &
usage="silent", 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="HELIUM_ONLY", &
description="Simulate helium solvent only, "// &
"disregard solute entirely", &
repeats=.FALSE., 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="INTERACTION_POT_SCAN", &
description="Scan solute-helium interaction potential, "// &
"cubefile parameters set in subsection RHO", &
repeats=.FALSE., 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="NUM_ENV", &
description="Number of independent helium environments", &
repeats=.FALSE., default_i_val=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_FILE_NAME", &
description="Name of the Helium interaction potential file", &
repeats=.FALSE., default_lc_val="HELIUM.POT")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="GET_FORCES", &
description="Get average MC forces or last MC forces to propagate MD", &
usage="GET_FORCES (AVERAGE|LAST)", &
default_i_val=helium_forces_average, &
enum_c_vals=s2a("AVERAGE", "LAST"), &
enum_i_vals=(/helium_forces_average, helium_forces_last/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SOLUTE_INTERACTION", &
description="Interaction potential between helium and the solute", &
usage="SOLUTE_INTERACTION (NONE | MWATER)", &
default_i_val=helium_solute_intpot_none, &
enum_c_vals=s2a("NONE", "MWATER"), &
enum_i_vals=(/ &
helium_solute_intpot_none, &
helium_solute_intpot_mwater/), &
enum_desc=s2a( &
"No interaction with solute", &
"Test interaction with wrong Water"))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NATOMS", &
description="Number of helium atoms", &
repeats=.FALSE., default_i_val=64)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NBEADS", &
description="Number of helium path integral beads", &
repeats=.FALSE., default_i_val=25)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RNG_SEED", &
description="Initial seed for the (pseudo)random number "// &
"generator that controls helium coordinate generation and propagation.", &
usage="RNG_SEED <INTEGER>", default_i_val=12345, &
repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="N_INNER", &
variants=s2a("INOROT"), &
description="Number of MC iterations at the same time slice(s) "// &
"(number of inner MC loop iterations)", &
repeats=.FALSE., default_i_val=6600)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="N_OUTER", &
variants=s2a("IROT"), &
description="how often to reselect the time slice(s) to work on "// &
"(number of outer MC loop iterations)", &
repeats=.FALSE., default_i_val=300)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SAMPLING_METHOD", &
description="Choose between Ceperley or the worm algorithm", &
usage="SAMPLING_METHOD (CEPERLEY|WORM)", &
default_i_val=helium_sampling_ceperley, &
enum_c_vals=s2a("CEPERLEY", "WORM"), &
enum_i_vals=(/helium_sampling_ceperley, helium_sampling_worm/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="COORD_INIT_TEMP", &
description="Temperature for thermal gaussian initialization of the helium."// &
"Negative values correspond to a hot start.", &
default_r_val=cp_unit_to_cp2k(300._dp, "K"), &
unit_str="K")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SOLUTE_RADIUS", &
description="Radius of the solute molecule for prevention of"// &
"coordinate collision during initialization", &
default_r_val=cp_unit_to_cp2k(0.0_dp, "angstrom"), &
repeats=.FALSE., type_of_var=real_t, unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (subsection)
CALL section_create(subsection, __LOCATION__, name="CEPERLEY", &
description="Enables sampling with Ceperley's algorithm", &
n_keywords=2, n_subsections=1, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="BISECTION", &
description="how many time slices to change at once (+1). "// &
"Must be a power of 2 currently", &
repeats=.FALSE., default_i_val=8)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_PERM_CYCLE", &
description="how large cyclic permutations to try", &
repeats=.FALSE., default_i_val=6)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
NULLIFY (subsubsection)
CALL section_create(subsubsection, __LOCATION__, name="M-SAMPLING", &
description="Permutation cycle length sampling settings", &
n_keywords=3, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTION-TYPE", &
description="Distribution from which the cycle length m is sampled", &
usage="DISTRIBUTION-TYPE (SINGLEV|UNIFORM|LINEAR|QUADRATIC|EXPONENTIAL|GAUSSIAN)", &
default_i_val=helium_mdist_uniform, &
enum_c_vals=s2a( &
"SINGLEV", &
"UNIFORM", &
"LINEAR", &
"QUADRATIC", &
"EXPONENTIAL", &
"GAUSSIAN"), &
enum_i_vals=(/ &
helium_mdist_singlev, &
helium_mdist_uniform, &
helium_mdist_linear, &
helium_mdist_quadratic, &
helium_mdist_exponential, &
helium_mdist_gaussian/))
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="M-VALUE", &
description="Value of m treated in a special way "// &
"(specific behavior depends on the distribution type chosen)", &
repeats=.FALSE., &
default_i_val=1)
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="M-RATIO", &
description="Probability ratio betw M-VALUE and other cycle lengths", &
repeats=.FALSE., &
default_r_val=1.0_dp)
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) ! release CEPERLEY subsection
! worm algorithm parameters:
NULLIFY (subsection)
CALL section_create(subsection, __LOCATION__, name="WORM", &
description="Enables sampling with the worm algorithm by Bonisegni", &
n_keywords=13, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="CENTROID_MOVE_DRMAX", &
description="Maximum displacement allowed for the centroid moves", &
repeats=.FALSE., default_r_val=0.5_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CENTROID_MOVE_FREQ", &
description="Moves are performed each CENTROID_MOVE_FREQ steps", &
repeats=.FALSE., default_i_val=20)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="STAGING_MOVE_L", &
description="L-1 beads will be moved", &
repeats=.FALSE., default_i_val=5)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="STAGING_MOVE_REP", &
description="Number of repetitions for staging moves", &
repeats=.FALSE., default_i_val=10)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OPEN_CLOSE_MOVE_C", &
description="Open/Close acceptance adjustment parameter", &
repeats=.FALSE., default_r_val=0.01_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OPEN_CLOSE_MOVE_LMAX", &
description="1 to OPEN_CLOSE_MOVE_LMAX-1 beads"// &
"will be moved in Open/Close moves", &
repeats=.FALSE., default_i_val=5)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="HEAD_TAIL_MOVE_LMAX", &
description="1 to HEAD_TAIL_MOVE_LMAX-1 beads"// &
"will be moved in head/tail moves", &
repeats=.FALSE., default_i_val=5)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SWAP_MOVE_LMAX", &
description="1 to SWAP_MOVE_LMAX-1 beads"// &
"will be moved in Swap moves", &
repeats=.FALSE., default_i_val=5)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="G-SECTOR_MOVE_REP", &
description="Repetitions of G-sector moves", &
repeats=.FALSE., default_i_val=20)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="G-SECTOR_MOVE", &
description="Switch on/off G-sector moves, i.e.,"// &
"switch on/off bosonic symmetry", &
repeats=.FALSE., default_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="WRITE", &
description="Switch on/off writing"// &
"statistics of the different moves", &
repeats=.FALSE., default_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ATOM", &
description="WORM ATOM", &
repeats=.TRUE., usage="<INT> <INT> .. <INT>", &
type_of_var=integer_t, n_var=-1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="COORD", &
description="WORM ATOM COORDINATES", &
repeats=.TRUE., usage="<REAL> <REAL> .. <REAL>", &
type_of_var=real_t, n_var=-1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection) ! release WORM subsection
! end of worm parameters
CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
description="Use periodic boundary conditions for helium", &
repeats=.FALSE., default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CELL_SIZE", &
description="PBC unit cell size (NOTE 1: density, number of atoms"// &
" and volume are interdependent - give only two of them; "// &
"NOTE 2: for small cell sizes specify NATOMS instead)", &
repeats=.FALSE., type_of_var=real_t, unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CELL_SHAPE", &
description="PBC unit cell shape for helium", &
usage="CELL_SHAPE (CUBE|OCTAHEDRON)", &
default_i_val=helium_cell_shape_cube, &
enum_c_vals=s2a("CUBE", "OCTAHEDRON"), &
enum_i_vals=(/helium_cell_shape_cube, helium_cell_shape_octahedron/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DROPLET_RADIUS", &
description="Reject a move if any of the new positions does not lie within"// &
" this range from the center of gravity", &
repeats=.FALSE., type_of_var=real_t, default_r_val=HUGE(1.0_dp), &
unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
description="trial density of helium for determining the helium "// &
"box size", &
repeats=.FALSE., &
default_r_val=cp_unit_to_cp2k(0.02186_dp, "angstrom^-3"), &
unit_str="angstrom^-3")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PRESAMPLE", &
description="Presample He coordinates before first PIMD step", &
repeats=.FALSE., default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL section_create(subsection, __LOCATION__, name="RDF", &
description="Radial distribution settings", &
n_keywords=4, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="Whether or not to actually calculate this property", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAXR", &
description="Maximum RDF range, defaults to unit cell size", &
repeats=.FALSE., type_of_var=real_t, &
unit_str="angstrom")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NBIN", &
description="Number of bins", &
repeats=.FALSE., &
default_i_val=250)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CENTERS_FILE_NAME", &
description="Calculate RDFs wrt centers read from a file", &
repeats=.FALSE., default_lc_val="centers.xyz")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
NULLIFY (subsection)
CALL section_create(subsection, __LOCATION__, name="RHO", &
description="Spatial distribution settings", &
n_keywords=10, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="Whether or not to actually calculate densities "// &
"(requires significant amount of memory, depending on the value of NBIN)", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NBIN", &
description="Number of grid points in each direction for density binning", &
repeats=.FALSE., &
default_i_val=100)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
!
CALL keyword_create(keyword, __LOCATION__, name="MIN_CYCLE_LENGTHS_WDG", &
description="Density of winding paths "// &
"not shorter than the given length", &
repeats=.FALSE., usage="<INT> <INT> .. <INT>", &
type_of_var=integer_t, n_var=-1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
!
CALL keyword_create(keyword, __LOCATION__, name="MIN_CYCLE_LENGTHS_NON", &
description="Density of non-winding paths "// &
"not shorter than the given length", &
repeats=.FALSE., usage="<INT> <INT> .. <INT>", &
type_of_var=integer_t, n_var=-1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
!
CALL keyword_create(keyword, __LOCATION__, name="MIN_CYCLE_LENGTHS_ALL", &
description="Density of all paths "// &
"not shorter than the given length", &
repeats=.FALSE., usage="<INT> <INT> .. <INT>", &
type_of_var=integer_t, n_var=-1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
!
CALL keyword_create(keyword, __LOCATION__, name="ATOM_NUMBER", &
description="Atom number density", &
repeats=.FALSE., &
type_of_var=logical_t, &
default_l_val=.TRUE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
!
CALL keyword_create(keyword, __LOCATION__, name="PROJECTED_AREA_2", &
description="Projected area squared density, A*A(r)", &
repeats=.FALSE., &
type_of_var=logical_t, &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
!
CALL keyword_create(keyword, __LOCATION__, name="WINDING_NUMBER_2", &
description="Winding number squared density, W*W(r)", &
repeats=.FALSE., &
type_of_var=logical_t, &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
!
CALL keyword_create(keyword, __LOCATION__, name="WINDING_CYCLE_2", &
description="Winding number squared density, W^2(r)", &
repeats=.FALSE., &
type_of_var=logical_t, &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
!
CALL keyword_create(keyword, __LOCATION__, name="MOMENT_OF_INERTIA", &
description="Moment of inertia density", &
repeats=.FALSE., &
type_of_var=logical_t, &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! end of subsection RHO
CALL create_coord_section(subsection, "HELIUM")
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL section_create(subsection, __LOCATION__, name="PERM", &
description="Permutation state used for restart", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="Specify particle index permutation for every "// &
"helium atom", repeats=.TRUE., usage="<INT> <INT> .. <INT>", &
type_of_var=integer_t, n_var=-1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL section_create(subsection, __LOCATION__, name="AVERAGES", &
description="Average properties (used for restarts)", &
n_keywords=7, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="PROJECTED_AREA", &
description="Projected area vector for all environments", &
repeats=.TRUE., usage="<REAL> <REAL> .. <REAL>", &
type_of_var=real_t, n_var=-1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PROJECTED_AREA_2", &
description="Projected area vector squared for all environments", &
repeats=.TRUE., usage="<REAL> <REAL> .. <REAL>", &
type_of_var=real_t, n_var=-1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="WINDING_NUMBER_2", &
description="Winding number vector squared for all environments", &
repeats=.TRUE., usage="<REAL> <REAL> .. <REAL>", &
type_of_var=real_t, n_var=-1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MOMENT_OF_INERTIA", &
description="Moment of inertia vector for all environments", &
repeats=.TRUE., usage="<REAL> <REAL> .. <REAL>", &
type_of_var=real_t, n_var=-1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RDF", &
description="Radial distributions averaged over all environments", &
repeats=.TRUE., usage="<REAL> <REAL> .. <REAL>", &
type_of_var=real_t, n_var=-1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RHO", &
description="Spatial distributions averaged over all environments", &
repeats=.TRUE., usage="<REAL> <REAL> .. <REAL>", &
type_of_var=real_t, n_var=-1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="IWEIGHT", &
description="Weight for the restarted quantities "// &
"(number of MC steps used to calculate the accumulated averages)", &
repeats=.FALSE., &
default_i_val=0)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL section_create(subsection, __LOCATION__, name="FORCE", &
description="Forces exerted by the helium on the solute system"// &
" (used for restarts)", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="Number of real values should be 3 * "// &
"<num_solute_atoms> * <num_solute_beads>", repeats=.TRUE., &
usage="<REAL> <REAL> .. <REAL>", type_of_var=real_t, &
n_var=-1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL section_create(subsection, __LOCATION__, name="RNG_STATE", &
description="Random number generator state for all processors", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
description="Three real arrays of DIMENSION(3,2) times two RNG "// &
"streams - 36 real values per processor", &
repeats=.TRUE., usage="automatically filled, do not edit by hand", &
type_of_var=real_t, n_var=-1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL section_create(subsection, __LOCATION__, name="PRINT", &
description="The section that controls the output of the helium code", &
n_keywords=16, n_subsections=0, repeats=.FALSE.)
! *************************************************************************
!> Printkeys for properites output
! *************************************************************************
NULLIFY (print_key)
! Properties printed at SILENT print level
!
! Properties printed at LOW print level
!
CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY", &
description="Controls the output of helium energies"// &
" (averaged over MC step)", &
print_level=low_print_level, common_iter_levels=1)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
!
CALL cp_print_key_section_create(print_key, __LOCATION__, "PROJECTED_AREA_2_AVG", &
description="Controls the output of the average projected area squared vector", &
print_level=low_print_level, common_iter_levels=1)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
!
CALL cp_print_key_section_create(print_key, __LOCATION__, "WINDING_NUMBER_2_AVG", &
description="Controls the output of the average winding number vector squared", &
print_level=low_print_level, common_iter_levels=1)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
!
CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENT_OF_INERTIA_AVG", &
description="Controls the output of the average moment of inertia vector", &
print_level=low_print_level, common_iter_levels=1)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
! Properties printed at MEDIUM print level
!
CALL cp_print_key_section_create(print_key, __LOCATION__, "RDF", &
description="Controls the output of helium radial distribution functions", &
print_level=medium_print_level, common_iter_levels=1)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "RHO", &
description="Controls the output of the helium density "// &
"(Gaussian cube file format)", &
each_iter_names=s2a("PINT"), each_iter_values=(/100/), &
print_level=medium_print_level, common_iter_levels=1, &
add_last=add_last_numeric)
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(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
!
CALL cp_print_key_section_create(print_key, __LOCATION__, "PROJECTED_AREA", &
description="Controls the output of the projected area vector", &
print_level=medium_print_level, common_iter_levels=1)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
!
CALL cp_print_key_section_create(print_key, __LOCATION__, "WINDING_NUMBER", &
description="Controls the output of the winding number vector", &
print_level=medium_print_level, common_iter_levels=1)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
!
CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENT_OF_INERTIA", &
description="Controls the output of the moment of inertia vector", &
print_level=medium_print_level, common_iter_levels=1)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
!
CALL cp_print_key_section_create(print_key, __LOCATION__, "PLENGTH", &
description="Controls the output of the helium permutation length", &
print_level=medium_print_level, common_iter_levels=1)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "ACTION", &
description="Controls the output of the total helium action", &
print_level=medium_print_level, common_iter_levels=1)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
! Properties printed at HIGH print level
!
CALL cp_print_key_section_create(print_key, __LOCATION__, "COORDINATES", &
description="Controls the output of helium coordinates", &
print_level=high_print_level, common_iter_levels=1)
CALL keyword_create(keyword, __LOCATION__, name="FORMAT", &
description="Output file format for the coordinates", &
usage="FORMAT (PDB|XYZ)", &
default_i_val=fmt_id_pdb, &
enum_c_vals=s2a("PDB", "XYZ"), &
enum_i_vals=(/fmt_id_pdb, fmt_id_xyz/), &
enum_desc=s2a("Bead coordinates and connectivity is written in PDB format", &
"Only bead coordinates are written in XYZ format"))
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
!
CALL cp_print_key_section_create(print_key, __LOCATION__, "PERM", &
description="Controls the output of the helium permutation state", &
print_level=high_print_level, common_iter_levels=1)
CALL keyword_create(keyword, __LOCATION__, name="FORMAT", &
description="Output format for the permutation", &
usage="FORMAT (CYCLE|PLAIN)", &
default_i_val=perm_cycle, &
enum_c_vals=s2a("CYCLE", "PLAIN"), &
enum_i_vals=(/perm_cycle, perm_plain/), &
enum_desc=s2a( &
"Cycle notation with winding cycles enclosed"// &
" in '[...]' and non-winding ones enclosed in '(...)'", &
"Plain permutation output, i.e. P(1) ... P(N)"))
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "FORCES", &
description="Controls the output of the helium forces on the solute", &
print_level=high_print_level, common_iter_levels=1)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
! Properties printed at DEBUG print level
!
CALL cp_print_key_section_create(print_key, __LOCATION__, "ACCEPTS", &
description="Controls the output of the helium acceptance data", &
print_level=debug_print_level, common_iter_levels=1)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
!
CALL cp_print_key_section_create(print_key, __LOCATION__, "FORCES_INST", &
description="Controls the output of the instantaneous helium forces on the solute", &
print_level=debug_print_level, common_iter_levels=1)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
RETURN
END SUBROUTINE create_helium_section
END MODULE input_cp2k_motion
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