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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2019 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \par History
!> - taken out of input_cp2k_motion
!> \author Ole Schuett
! **************************************************************************************************
MODULE input_cp2k_neb
USE bibliography, ONLY: Elber1987,&
Jonsson1998,&
Jonsson2000_1,&
Jonsson2000_2,&
Wales2004
USE cp_output_handling, ONLY: add_last_numeric,&
cp_print_key_section_create,&
high_print_level,&
low_print_level,&
medium_print_level
USE cp_units, ONLY: cp_unit_to_cp2k
USE input_constants, ONLY: &
band_diis_opt, band_md_opt, do_b_neb, do_ci_neb, do_d_neb, do_eb, do_it_neb, &
do_rep_blocked, do_rep_interleaved, do_sm, pot_neb_fe, pot_neb_full, pot_neb_me
USE input_cp2k_thermostats, ONLY: create_coord_section,&
create_velocity_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: 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_neb'
PUBLIC :: create_band_section
CONTAINS
! **************************************************************************************************
!> \brief creates the section for a BAND run
!> \param section will contain the pint section
!> \author Teodoro Laino 09.2006 [tlaino]
! **************************************************************************************************
SUBROUTINE create_band_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_band_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="band", &
description="The section that controls a BAND run", &
n_keywords=1, n_subsections=0, repeats=.FALSE., &
citations=(/Elber1987, Jonsson1998, Jonsson2000_1, Jonsson2000_2, Wales2004/))
NULLIFY (keyword, print_key, subsection, subsubsection)
CALL keyword_create(keyword, __LOCATION__, name="NPROC_REP", &
description="Specify the number of processors to be used per replica "// &
"environment (for parallel runs)", &
default_i_val=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PROC_DIST_TYPE", &
description="Specify the topology of the mapping of processors into replicas.", &
usage="PROC_DIST_TYPE (INTERLEAVED|BLOCKED)", &
enum_c_vals=s2a("INTERLEAVED", &
"BLOCKED"), &
enum_desc=s2a("Interleaved distribution", &
"Blocked distribution"), &
enum_i_vals=(/do_rep_interleaved, do_rep_blocked/), &
default_i_val=do_rep_blocked)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BAND_TYPE", &
description="Specifies the type of BAND calculation", &
usage="BAND_TYPE (B-NEB|IT-NEB|CI-NEB|D-NEB|SM|EB)", &
default_i_val=do_it_neb, &
enum_c_vals=s2a("B-NEB", &
"IT-NEB", &
"CI-NEB", &
"D-NEB", &
"SM", &
"EB"), &
enum_desc=s2a("Bisection nudged elastic band", &
"Improved tangent nudged elastic band", &
"Climbing image nudged elastic band", &
"Doubly nudged elastic band", &
"String Method", &
"Elastic band (Hamiltonian formulation)"), &
enum_i_vals=(/do_b_neb, do_it_neb, do_ci_neb, do_d_neb, do_sm, do_eb/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NUMBER_OF_REPLICA", &
description="Specify the number of Replica to use in the BAND", &
default_i_val=10)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="USE_COLVARS", &
description="Uses a version of the band scheme projected in a subspace of colvars.", &
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="POT_TYPE", &
description="Specifies the type of potential used in the BAND calculation", &
usage="POT_TYPE (FULL|FE|ME)", &
default_i_val=pot_neb_full, &
enum_c_vals=s2a("FULL", &
"FE", &
"ME"), &
enum_desc=s2a("Full potential (no projections in a subspace of colvars)", &
"Free energy (requires a projections in a subspace of colvars)", &
"Minimum energy (requires a projections in a subspace of colvars)"), &
enum_i_vals=(/pot_neb_full, pot_neb_fe, pot_neb_me/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ROTATE_FRAMES", &
description="Compute at each BAND step the RMSD and rotate the frames in order"// &
" to minimize it.", &
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="ALIGN_FRAMES", &
description="Enables the alignment of the frames at the beginning of a BAND calculation. "// &
"This keyword does not affect the rotation of the replicas during a BAND calculation.", &
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="K_SPRING", &
variants=(/"K"/), &
description="Specify the value of the spring constant", &
default_r_val=0.02_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! Convergence_control
CALL section_create(subsection, __LOCATION__, name="CONVERGENCE_CONTROL", &
description="Setup parameters to control the convergence criteria for BAND", &
repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="MAX_DR", &
description="Tolerance on the maximum value of the displacement on the BAND.", &
usage="MAX_DR {real}", &
default_r_val=0.0002_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_FORCE", &
description="Tolerance on the maximum value of Forces on the BAND.", &
usage="MAX_FORCE {real}", &
default_r_val=0.00045_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RMS_DR", &
description="Tolerance on RMS displacements on the BAND.", &
usage="RMS_DR {real}", &
default_r_val=0.0001_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RMS_FORCE", &
description="Tolerance on RMS Forces on the BAND.", &
usage="RMS_FORCE {real}", &
default_r_val=0.00030_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
NULLIFY (subsection, subsubsection)
! CI-NEB section
CALL section_create(subsection, __LOCATION__, name="CI_NEB", &
description="Controls parameters for CI-NEB type calculation only.", &
repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="NSTEPS_IT", &
description="Specify the number of steps of IT-NEB to perform before "// &
"switching on the CI algorithm", &
default_i_val=5)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! String Method section
CALL section_create(subsection, __LOCATION__, name="STRING_METHOD", &
description="Controls parameters for String Method type calculation only.", &
repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="SPLINE_ORDER", &
description="Specify the oder of the spline used in the String Method.", &
default_i_val=1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SMOOTHING", &
description="Smoothing parameter for the reparametrization of the frames.", &
default_r_val=0.2_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! Optimization section
CALL section_create(subsection, __LOCATION__, name="optimize_band", &
description="Specify the optimization method for the band", &
repeats=.TRUE.)
CALL create_opt_band_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! replica section: to specify coordinates and velocities (possibly) of the
! different replica used in the BAND
CALL section_create(subsection, __LOCATION__, name="replica", &
description="Specify coordinates and velocities (possibly) of the replica", &
repeats=.TRUE.)
! Colvar
CALL keyword_create(keyword, __LOCATION__, name="COLLECTIVE", &
description="Specifies the value of the collective variables used in the projected"// &
" BAND method. The order of the values is the order of the COLLECTIVE section in the"// &
" constraints/restraints section", &
usage="COLLECTIVE {real} .. {real}", &
type_of_var=real_t, n_var=-1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
! Coordinates read through an external file
CALL keyword_create(keyword, __LOCATION__, name="COORD_FILE_NAME", &
description="Name of the xyz file with coordinates (alternative to &COORD section)", &
usage="COORD_FILE_NAME <CHAR>", &
default_lc_val="")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
! Coordinates and velocities
CALL create_coord_section(subsubsection, "BAND")
CALL section_add_subsection(subsection, subsubsection)
CALL section_release(subsubsection)
CALL create_velocity_section(subsubsection, "BAND")
CALL section_add_subsection(subsection, subsubsection)
CALL section_release(subsubsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! Print key section
CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
description="Controls the printing basic info about the BAND run", &
print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL keyword_create(keyword, __LOCATION__, name="INITIAL_CONFIGURATION_INFO", &
description="Print information for the setup of the initial configuration.", &
usage="INITIAL_CONFIGURATION_INFO <LOGICAL>", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "convergence_info", &
description="Controls the printing of the convergence criteria during a BAND run", &
print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "replica_info", &
description="Controls the printing of each replica info during a BAND run", &
print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGY", &
description="Controls the printing of the ENER file in a BAND run", &
print_level=low_print_level, common_iter_levels=1, &
filename="")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "BANNER", &
description="Controls the printing of the BAND banner", &
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_band_section
! **************************************************************************************************
!> \brief creates the optimization section for a BAND run
!> \param section will contain the pint section
!> \author Teodoro Laino 02.2007 [tlaino]
! **************************************************************************************************
SUBROUTINE create_opt_band_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_opt_band_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key, subsection, subsubsection
CPASSERT(ASSOCIATED(section))
NULLIFY (keyword, print_key, subsection, subsubsection)
CALL keyword_create(keyword, __LOCATION__, name="OPT_TYPE", &
description="Specifies the type optimizer used for the band", &
usage="OPT_TYPE (MD|DIIS)", &
default_i_val=band_diis_opt, &
enum_c_vals=s2a("MD", &
"DIIS"), &
enum_desc=s2a("Molecular dynamics-based optimizer", &
"Coupled steepest descent / direct inversion in the iterative subspace"), &
enum_i_vals=(/band_md_opt, band_diis_opt/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE_END_POINTS", &
description="Performs also an optimization of the end points of the band.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! MD optimization section
CALL section_create(subsection, __LOCATION__, name="MD", &
description="Activate the MD based optimization procedure for BAND", &
repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="MAX_STEPS", &
description="Specify the maximum number of MD steps", &
default_i_val=100)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, &
name="timestep", &
description="The length of an integration step", &
usage="timestep 1.0", &
default_r_val=cp_unit_to_cp2k(value=0.5_dp, &
unit_str="fs"), &
unit_str="fs")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
description="Specify the initial temperature", &
default_r_val=cp_unit_to_cp2k(value=0.0_dp, &
unit_str="K"), &
unit_str="K")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
! Temp_control
CALL section_create(subsubsection, __LOCATION__, name="TEMP_CONTROL", &
description="Setup parameters to control the temperature during a BAND MD run.", &
repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
description="Specify the target temperature", &
type_of_var=real_t, unit_str="K")
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="TEMP_TOL", &
description="Specify the tolerance on the temperature for rescaling", &
default_r_val=cp_unit_to_cp2k(value=0.0_dp, &
unit_str="K"), &
unit_str="K")
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="TEMP_TOL_STEPS", &
description="Specify the number of steps to apply a temperature control", &
default_i_val=0)
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(subsection, subsubsection)
CALL section_release(subsubsection)
! Vel_control
CALL section_create(subsubsection, __LOCATION__, name="VEL_CONTROL", &
description="Setup parameters to control the velocity during a BAND MD run.", &
repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="ANNEALING", &
description="Specify the annealing coefficient", &
default_r_val=1.0_dp)
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PROJ_VELOCITY_VERLET", &
description="Uses a Projected Velocity Verlet instead of a normal Velocity Verlet."// &
" Every time the cosine between velocities and forces is < 0 velocities are"// &
" zeroed.", &
usage="PROJ_VELOCITY_VERLET <LOGICAL>", &
default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsubsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SD_LIKE", &
description="Zeros velocity at each MD step emulating a steepest descent like"// &
"(SD_LIKE) approach", &
usage="SD_LIKE <LOGICAL>", &
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)
! End of MD
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! DIIS optimization section
CALL section_create(subsection, __LOCATION__, name="DIIS", &
description="Activate the DIIS based optimization procedure for BAND", &
repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="MAX_SD_STEPS", &
description="Specify the maximum number of SD steps to perform"// &
" before switching on DIIS (the minimum number will always be equal to N_DIIS).", &
default_i_val=1)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_STEPS", &
description="Specify the maximum number of optimization steps", &
default_i_val=100)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="N_DIIS", &
variants=(/"NDIIS"/), &
description="Number of history vectors to be used with DIIS", &
usage="N_DIIS 4", &
default_i_val=7)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="STEPSIZE", &
description="Initial stepsize used for the line search, sometimes this parameter"// &
"can be reduced to stablize DIIS", &
usage="STEPSIZE <REAL>", &
default_r_val=1.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_STEPSIZE", &
description="Maximum stepsize used for the line search, sometimes this parameter"// &
"can be reduced to stablize the LS for particularly difficult initial geometries", &
usage="MAX_STEPSIZE <REAL>", &
default_r_val=2.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NP_LS", &
description="Number of points used in the line search SD.", &
usage="NP_LS <INTEGER>", &
default_i_val=2)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NO_LS", &
description="Does not perform LS during SD. Useful in combination with a proper STEPSIZE"// &
" for particularly out of equilibrium starting geometries.", &
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="CHECK_DIIS", &
description="Performes a series of checks on the DIIS solution in order to accept the DIIS step."// &
" If set to .FALSE. the only check performed is that the angle between the DIIS solution and the"// &
" reference vector is less than Pi/2. Can be useful if many DIIS steps are rejected.", &
default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL cp_print_key_section_create(print_key, __LOCATION__, "diis_info", &
description="Controls the printing of DIIS info during a BAND run", &
print_level=high_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_opt_band_section
END MODULE input_cp2k_neb
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