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input_cp2k_xc.F
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input_cp2k_xc.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief function that build the xc section of the input
!> \par History
!> 10.2009 moved out of input_cp2k_dft [jgh]
!> \author fawzi
! **************************************************************************************************
MODULE input_cp2k_xc
USE bibliography, ONLY: &
Becke1988, Becke1997, BeckeRoussel1989, Goedecker1996, Grimme2006, Grimme2010, Grimme2011, &
Heyd2004, Kruse2012, Lee1988, Ortiz1994, Perdew1981, Perdew1996, Perdew2008, Proynov2007, &
Tao2003, Tran2013, Vosko1980, Wellendorff2012, Zhang1998
USE cp_output_handling, ONLY: add_last_numeric,&
cp_print_key_section_create,&
high_print_level
USE input_constants, ONLY: &
do_adiabatic_hybrid_mcy3, do_adiabatic_model_pade, fxc_funct_gga, fxc_funct_lda, &
fxc_funct_pade, fxc_none, gaussian, slater, vdw_nl_drsll, vdw_nl_lmkll, vdw_nl_rvv10, &
vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, xc_funct_b3lyp, &
xc_funct_beefvdw, xc_funct_blyp, xc_funct_bp, xc_funct_hcth120, xc_funct_no_shortcut, &
xc_funct_olyp, xc_funct_pade, xc_funct_pbe, xc_funct_pbe0, xc_funct_tpss, xc_none, &
xc_pot_energy_none, xc_pot_energy_sum_eigenvalues, xc_pot_energy_xc_functional, &
xc_vdw_fun_none, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot
USE input_cp2k_hfx, ONLY: create_hfx_section
USE input_cp2k_mp2, ONLY: create_mp2_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: char_t,&
integer_t,&
real_t
USE kinds, ONLY: dp
USE string_utilities, ONLY: s2a
USE xc_input_constants, ONLY: &
c_pw92, c_pw92dmc, c_pw92vmc, c_pz, c_pzdmc, c_pzvmc, do_vwn3, do_vwn5, ke_lc, ke_llp, &
ke_ol1, ke_ol2, ke_pbe, ke_pw86, ke_pw91, ke_t92, pz_orig, xalpha, xc_b97_3c, &
xc_b97_grimme, xc_b97_mardirossian, xc_b97_orig, xc_debug_new_routine, &
xc_default_f_routine, xc_deriv_collocate, xc_deriv_nn10_smooth, xc_deriv_nn50_smooth, &
xc_deriv_pw, xc_deriv_spline2, xc_deriv_spline2_smooth, xc_deriv_spline3, &
xc_deriv_spline3_smooth, xc_pbe_orig, xc_pbe_rev, xc_pbe_sol, xc_rho_nn10, xc_rho_nn50, &
xc_rho_no_smooth, xc_rho_spline2_smooth, xc_rho_spline3_smooth, xc_test_lsd_f_routine, &
xgga_b88x, xgga_ev93, xgga_opt, xgga_pbex, xgga_pw86, xgga_pw91, xgga_revpbe
USE xc_libxc, ONLY: libxc_add_sections
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_xc'
PUBLIC :: create_xc_section, create_xc_fun_section
CONTAINS
! **************************************************************************************************
!> \brief creates the structure of the section needed to select the xc functional
!> \param section the section that will be created
!> \author fawzi
! **************************************************************************************************
SUBROUTINE create_xc_fun_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="xc_functional", &
description="The eXchange-Correlation functional to use.", &
n_keywords=0, n_subsections=4, repeats=.FALSE., &
citations=(/Ortiz1994, Becke1988, Perdew1996, Zhang1998, Lee1988, &
Heyd2004, Vosko1980, Goedecker1996, Perdew1981, &
Tao2003, Wellendorff2012/))
NULLIFY (subsection, keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="Shortcut for the most common functional combinations.", &
usage="&xc_functional BLYP", &
enum_c_vals=s2a("B3LYP", "PBE0", "BLYP", "BP", "PADE", "LDA", "PBE", &
"TPSS", "HCTH120", "OLYP", "BEEFVDW", "NO_SHORTCUT", "NONE"), &
enum_i_vals=(/xc_funct_b3lyp, xc_funct_pbe0, xc_funct_blyp, xc_funct_bp, xc_funct_pade, xc_funct_pade, xc_funct_pbe, &
xc_funct_tpss, xc_funct_hcth120, xc_funct_olyp, xc_funct_beefvdw, xc_funct_no_shortcut, xc_none/), &
enum_desc=s2a("B3LYP", &
"PBE0 (see note in section XC/XC_FUNCTIONAL/PBE)", &
"BLYP", "BP", "PADE", "Alias for PADE", &
"PBE (see note in section XC/XC_FUNCTIONAL/PBE)", &
"TPSS (not available with LSD, use LIBXC version instead)", "HCTH120", "OLYP", &
"BEEFVDW", "NO_SHORTCUT", "NONE"), &
default_i_val=xc_funct_no_shortcut, &
lone_keyword_i_val=xc_funct_no_shortcut)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL section_create(subsection, __LOCATION__, name="BECKE88", &
description="Uses the Becke 88 exchange functional", &
n_keywords=0, n_subsections=0, repeats=.FALSE., &
citations=(/Becke1988/))
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="scale_x", &
description="scales the exchange part of the functional", &
default_r_val=1._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="LYP_ADIABATIC", &
description="Uses the LYP correlation functional in an adiabatic fashion", &
n_keywords=0, n_subsections=0, repeats=.FALSE., &
citations=(/Lee1988/))
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", &
description="Defines the parameter of the adiabatic curve.", &
default_r_val=1._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="BECKE88_LR_ADIABATIC", &
description="Uses the Becke 88 longrange exchange functional in an adiabatic fashion", &
n_keywords=0, n_subsections=0, repeats=.FALSE., &
citations=(/Becke1988/))
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
description="scales the exchange part of the functional", &
default_r_val=1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OMEGA", &
description="Potential parameter in erf(omega*r)/r", &
default_r_val=1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", &
description="Defines the parameter of the adiabatic curve", &
default_r_val=1._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="BECKE88_LR", &
description="Uses the Becke 88 longrange exchange functional", &
n_keywords=0, n_subsections=0, repeats=.FALSE., &
citations=(/Becke1988/))
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
description="scales the exchange part of the functional", &
default_r_val=1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OMEGA", &
description="Potential parameter in erf(omega*r)/r", &
default_r_val=1._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="LYP", &
description="Uses the LYP functional", &
n_keywords=0, n_subsections=0, repeats=.FALSE., &
citations=(/Lee1988/))
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
description="scales the correlation part of the functional", &
default_r_val=1._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="PADE", &
description="Uses the PADE functional", &
n_keywords=0, n_subsections=0, repeats=.FALSE., &
citations=(/Goedecker1996/))
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
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="HCTH", &
description="Uses the HCTH class of functionals", &
n_keywords=0, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_SET", &
description="Which version of the parameters should be used", &
usage="PARAMETER_SET 407", &
enum_c_vals=(/"93 ", "120", "147", "407", "HLE"/), &
enum_i_vals=(/93, 120, 147, 407, 408/), &
default_i_val=120)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
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="OPTX", &
description="Uses the OPTX functional", &
n_keywords=0, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
description="scales the exchange part of the functional", &
default_r_val=1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="a1", &
description="OPTX a1 coefficient", &
default_r_val=1.05151_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="a2", &
description="OPTX a2 coefficient", &
default_r_val=1.43169_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="gamma", &
description="OPTX gamma coefficient", &
default_r_val=0.006_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL libxc_add_sections(section)
CALL section_create(subsection, __LOCATION__, name="CS1", &
description="Uses the CS1 functional", &
n_keywords=0, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
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="XGGA", &
description="Uses one of the XGGA functionals (optimized versions of "// &
"some of these functionals might be available outside this section).", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL", &
description="Which one of the XGGA functionals should be used", &
usage="FUNCTIONAL PW86X", &
enum_c_vals=(/ &
"BECKE88X", &
"PW86X ", &
"PW91X ", &
"PBEX ", &
"REV_PBEX", &
"OPTX ", &
"EV93 "/), &
enum_i_vals=(/xgga_b88x, xgga_pw86, xgga_pw91, xgga_pbex, xgga_revpbe, xgga_opt, xgga_ev93/), &
default_i_val=xgga_b88x)
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="KE_GGA", &
description="Uses one of the KE_GGA functionals (optimized versions of "// &
"some of these functionals might be available outside this section). "// &
"These functionals are needed for the computation of the kinetic "// &
"energy in the Kim-Gordon method.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL", &
description="Which one of the KE_GGA functionals should be used", &
usage="FUNCTIONAL (OL1|OL2|LLP|PW86|PW91|LC|T92|PBE)", &
enum_c_vals=(/"OL1 ", "OL2 ", "LLP ", "PW86", "PW91", "LC ", "T92 ", "PBE "/), &
enum_i_vals=(/ke_ol1, ke_ol2, ke_llp, ke_pw86, ke_pw91, ke_lc, ke_t92, ke_pbe/), &
enum_desc=s2a("Uses first Ou-Yang and Levy functional, currently not producing correct results", &
"Uses second Ou-Yang and Levy functional, currently not producing correct results", &
"Uses Lee, Lee, and Parr functional", &
"Uses Perdew and Wang's 1986 functional", &
"Uses Perdew and Wang's 1991 functional", &
"Uses Lembarki and Chermette functional", &
"Uses Thakkar functional", &
"Uses the 1996 functional of Perdew, Burke and Ernzerhof"), &
default_i_val=ke_llp)
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="P86C", &
description="Uses the P86C functional", &
n_keywords=0, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
description="scales the correlation part of the functional", &
default_r_val=1._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="PW92", &
description="Uses the PerdewWang correlation functional.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SCALE", &
description="Scaling of the energy functional", &
default_r_val=1.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PARAMETRIZATION", &
description="Which one of parametrizations should be used", &
usage="PARAMETRIZATION DMC", &
enum_c_vals=(/ &
"ORIGINAL", &
"DMC ", &
"VMC "/), &
enum_i_vals=(/c_pw92, c_pw92dmc, c_pw92vmc/), &
default_i_val=c_pw92)
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="PZ81", &
description="Uses the PZ functional.", &
n_keywords=1, n_subsections=0, repeats=.FALSE., &
citations=(/Perdew1981, Ortiz1994/))
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PARAMETRIZATION", &
description="Which one of parametrizations should be used", &
usage="PARAMETRIZATION DMC", &
enum_c_vals=(/ &
"ORIGINAL", &
"DMC ", &
"VMC "/), &
enum_i_vals=(/c_pz, c_pzdmc, c_pzvmc/), &
default_i_val=pz_orig)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
description="scales the correlation part of the functional", &
default_r_val=1._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="TFW", &
description="Uses the TFW functional", &
n_keywords=0, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
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="TF", &
description="Uses the TF functional", &
n_keywords=0, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
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="VWN", &
description="Uses the VWN functional", &
n_keywords=0, n_subsections=0, repeats=.FALSE., &
citations=(/Vosko1980/))
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
description="scales the correlation part of the functional", &
default_r_val=1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL_TYPE", &
description="Which version of the VWN functional should be used", &
usage="FUNCTIONAL_TYPE VWN5", &
enum_c_vals=s2a("VWN5", "VWN3"), &
enum_i_vals=(/do_vwn5, do_vwn3/), &
enum_desc=s2a("This is the recommended (correct) version of the VWN functional", &
"This version is the default in Gaussian, but not recommended. "// &
"Notice that it is also employed in Gaussian's default version of B3LYP"), &
default_i_val=do_vwn5)
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="XALPHA", &
description="Uses the XALPHA (SLATER) functional.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="XA", &
description="Value of the xa parameter (this does not change the exponent, "// &
"just the mixing)", &
usage="XA 0.7", default_r_val=2._dp/3._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
description="scales the exchange part of the functional", &
default_r_val=1._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="TPSS", &
description="Uses the TPSS functional. Note, that there is no LSD version available. "// &
"In such cases, use the LIBXC version instead.", &
n_keywords=0, n_subsections=0, repeats=.FALSE., &
citations=(/Tao2003/))
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="Activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
description="scales the exchange part of the functional", &
default_r_val=1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
description="scales the correlation part of the functional", &
default_r_val=1._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="PBE", &
description="Uses the PBE functional", &
n_keywords=0, n_subsections=0, repeats=.FALSE., &
citations=(/Perdew1996, Zhang1998, Perdew2008/))
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="parametrization", &
description="switches between the different "// &
"parametrizations of the functional. "// &
"Note: Beta parameters used have only 5 significant digits, "// &
"as published. For higher precision and program comparison "// &
"use section XC/XC_FUNCTIONAL/LIBXC.", &
enum_i_vals=(/xc_pbe_orig, xc_pbe_rev, xc_pbe_sol/), &
enum_c_vals=(/"ORIG ", "revPBE", "PBEsol"/), &
enum_desc=(/"original PBE ", &
"revised PBE (revPBE) ", &
"PBE for solids and surfaces (PBEsol)"/), &
default_i_val=xc_pbe_orig)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
description="scales the exchange part of the functional", &
default_r_val=1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
description="scales the correlation part of the functional", &
default_r_val=1._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="XWPBE", &
description="Uses the short range PBE functional", &
n_keywords=0, n_subsections=0, repeats=.FALSE., &
citations=(/Heyd2004/))
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
description="scales the exchange part of the functional", &
default_r_val=1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_x0", &
description="scales the exchange part of the original hole PBE-functional", &
default_r_val=0.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="omega", &
description="screening parameter", &
default_r_val=1._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="BECKE97", &
description="Uses the Becke 97 exchange correlation functional", &
n_keywords=0, n_subsections=0, repeats=.FALSE., &
citations=(/Becke1997, Grimme2006/))
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
description="scales the exchange part of the functional, if -1 the default for the given parametrization is used", &
default_r_val=-1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
description="scales the correlation part of the functional", &
default_r_val=1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="parametrization", &
description="switches between the B97 and Grimme parametrization ", &
enum_i_vals=(/xc_b97_orig, xc_b97_grimme, xc_b97_grimme, xc_b97_mardirossian, xc_b97_3c/), &
enum_c_vals=(/"ORIG ", "B97GRIMME ", "B97_GRIMME", "wB97X-V ", "B97-3c "/), &
default_i_val=xc_b97_orig)
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="BECKE_ROUSSEL", &
description="Becke Roussel exchange hole model. Can be used "// &
"as long range correction with a truncated coulomb potential", &
n_keywords=0, n_subsections=0, repeats=.FALSE., &
citations=(/BeckeRoussel1989, Proynov2007/))
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
description="scales the exchange part of the functional", &
default_r_val=1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
description="Defines the cutoff radius for the truncation. "// &
"If put to zero, the standard full range potential will be used", &
usage="CUTOFF_RADIUS 2.0", default_r_val=0.0_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="GAMMA", &
description="Parameter in the exchange hole. "// &
"Usually this is put to 1.0 or 0.8", &
usage="GAMMA 0.8", 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="LDA_HOLE_T_C_LR", &
description="LDA exchange hole model in truncated coulomb potential", &
n_keywords=0, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SCALE_X", &
description="scales the exchange part of the functional", &
default_r_val=1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
description="Defines cutoff for lower integration boundary", &
default_r_val=0.0_dp, unit_str="angstrom")
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="PBE_HOLE_T_C_LR", &
description="PBE exchange hole model in trucanted coulomb potential", &
n_keywords=0, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SCALE_X", &
description="scales the exchange part of the functional", &
default_r_val=1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
description="Defines cutoff for lower integration boundary", &
default_r_val=1.0_dp, unit_str="angstrom")
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="GV09", &
description="Combination of three different exchange hole models", &
n_keywords=0, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SCALE_X", &
description="scales the exchange part of the functional", &
default_r_val=1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
description="Defines cutoff for lower integration boundary", &
default_r_val=0.0_dp, unit_str="angstrom")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="GAMMA", &
description="Parameter for Becke Roussel hole", &
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="BEEF", & !rk: BEEF Exchange
description="Uses the BEEFvdW exchange functional", &
n_keywords=0, n_subsections=0, repeats=.FALSE., &
citations=(/Wellendorff2012/))
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
description="scales the exchange part of the functional", &
default_r_val=1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_xc_fun_section
! **************************************************************************************************
!> \brief creates the structure of the section needed to select an xc potential
!> \param section the section that will be created
!> \author thomas chassaing
! **************************************************************************************************
SUBROUTINE create_xc_potential_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="xc_potential", &
description="The xc potential to use (CAREFUL: xc potential here refers "// &
"to potentials that are not derived from an xc functional, but rather are "// &
"modelled directly. Therefore there is no consistent xc energy available. "// &
"To still get an energy expression, see ENERGY below", &
n_keywords=1, n_subsections=1, repeats=.FALSE.)
NULLIFY (subsection, keyword)
CALL section_create(subsection, __LOCATION__, name="SAOP", &
description="Uses the SAOP potential", &
n_keywords=3, n_subsections=0, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
description="Value of the alpha parameter (default = 1.19).", &
usage="ALPHA 1.19", default_r_val=1.19_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BETA", &
description="Value of the beta parameter (default = 0.01).", &
usage="BETA 0.01", default_r_val=0.01_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="K_RHO", &
description="Value of the K_rho parameter (default = 0.42).", &
usage="ALPHA 0.42", default_r_val=0.42_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL keyword_create(keyword, __LOCATION__, name="ENERGY", &
description="How to determine the total energy.", &
usage="ENERGY [NONE,XC_FUNCTIONAL,SUM_EIGENVALUES", &
enum_c_vals=s2a("NONE", "XC_FUNCTIONAL", "FUNCTIONAL", "SUM_EIGENVALUES", "SOE"), &
enum_i_vals=(/xc_pot_energy_none, &
xc_pot_energy_xc_functional, &
xc_pot_energy_xc_functional, &
xc_pot_energy_sum_eigenvalues, &
xc_pot_energy_sum_eigenvalues/), &
default_i_val=xc_pot_energy_none)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_xc_potential_section
! **************************************************************************************************
!> \brief creates the structure of the section needed to select an xc kernel
!> \param section the section that will be created
!> \author JGH
! **************************************************************************************************
SUBROUTINE create_xc_kernel_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="XC_KERNEL", &
description="The xc kernel to use (CAREFUL: xc kernel here refers "// &
"to kernels that are not derived from an xc functional, but rather are "// &
"modelled directly. This kernel will be used in a TDDFPT calculation. "// &
"Cannot be combined with XC_FUNCTIONAL or XC_POTENTIAL.", &
n_keywords=1, n_subsections=1, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="Selection of kernel functionals.", &
usage="&XC_KERNEL LDAfxc", &
enum_c_vals=s2a("PADEfxc", "LDAfxc", "GGAfxc", "NONE"), &
enum_i_vals=(/fxc_funct_pade, fxc_funct_lda, fxc_funct_gga, fxc_none/), &
enum_desc=s2a("Fxc based on LDA PADE approximation", &
"Fxc based on LDA functionals", &
"Fxc model from fit to PBE functional", &
"NONE"), &
default_i_val=fxc_none, &
lone_keyword_i_val=fxc_none)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PARAMETER", &
description="List of parameters specific to the kernel function", &
usage="PARAMETER <REAL> .. <REAL>", &
type_of_var=real_t, n_var=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="GAMMA", &
description="B97 GAMMA parameters [gx, gab, gaa]", &
usage="GAMMA <REAL> <REAL> <REAL>", &
default_r_vals=(/0.004_dp, 0.006_dp, 0.2_dp/), &
type_of_var=real_t, n_var=3)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="C_XAA", &
description="B97 C parameters for exchange", &
usage="C_XAA <REAL> <REAL> <REAL>", &
default_r_vals=(/1.0_dp, 0.63_dp, 0.94_dp/), &
type_of_var=real_t, n_var=3)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="C_CAB", &
description="B97 C parameters for same spin correlation.", &
usage="C_CAB <REAL> <REAL> <REAL>", &
default_r_vals=(/1.0_dp, 0.75_dp, -4.60_dp/), &
type_of_var=real_t, n_var=3)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="C_CAA", &
description="B97 C parameters for opposite spin correlation.", &
usage="C_CAB <REAL> <REAL> <REAL>", &
default_r_vals=(/0.17_dp, 2.35_dp, -2.55_dp/), &
type_of_var=real_t, n_var=3)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SCALE_X", &
description="Scaling parameter for exchange kernel.", &
usage="SCALE_X 0.2", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SCALE_C", &
description="Scaling parameter for correlation kernel.", &
usage="SCALE_C 0.2", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_xc_kernel_section
! **************************************************************************************************
!> \brief creates the structure of the section needed to select an hfx kernel
!> \param section the section that will be created
!> \author JGH
! **************************************************************************************************
SUBROUTINE create_hfx_kernel_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="HFX_KERNEL", &
description="The hfx kernel to use. Cannot be combined with HF section.", &
n_keywords=1, n_subsections=2, repeats=.FALSE.)
NULLIFY (subsection, keyword)
CALL keyword_create(keyword, __LOCATION__, name="DO_HFXSR", &
description="Switch to use the HFXSR (short range) kernel.", &
usage="DO_HFXSR T/F", default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (subsection, keyword)
CALL keyword_create(keyword, __LOCATION__, name="HFXSR_PRIMBAS", &
description="Default ADMM basis in HFXSR is primitive", &
usage="HFXSR_PRIMBAS T/F", default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL create_hfx_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL section_create(subsection, __LOCATION__, name="HFXLR", &
description="Uses the HFXLR (long range) kernel", &
n_keywords=2, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
description="Value of lower range cutoff of interaction [Bohr]", &
usage="RCUT 5.00", default_r_val=6.00_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SCALE", &
description="Scaling parameter for HFX kernel.", &
usage="SCALE 0.25", default_r_val=1.00_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_hfx_kernel_section
! **************************************************************************************************
!> \brief creates the structure of the section needed for vdW potentials
!> \param section the section that will be created
!> \author jgh
! **************************************************************************************************
SUBROUTINE create_vdw_potential_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key, subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="vdw_potential", &
description="This section combines all possible additional dispersion "// &
"corrections to the normal XC functionals. This can be more functionals "// &
"or simple empirical pair potentials. ", &
citations=(/grimme2006, Tran2013/), &
n_keywords=1, n_subsections=1, repeats=.FALSE.)
NULLIFY (subsection, keyword)
CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_TYPE", &
variants=s2a("DISPERSION_FUNCTIONAL"), &
description="Type of dispersion/vdW functional or potential to use", &
usage="POTENTIAL_TYPE (NONE|PAIR_POTENTIAL|NON_LOCAL)", &
enum_c_vals=s2a("NONE", "PAIR_POTENTIAL", "NON_LOCAL"), &
enum_i_vals=(/xc_vdw_fun_none, xc_vdw_fun_pairpot, xc_vdw_fun_nonloc/), &
enum_desc=s2a("No dispersion/van der Waals functional", &
"Pair potential van der Waals density functional", &
"Nonlocal van der Waals density functional"), &
default_i_val=xc_vdw_fun_none)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL section_create(subsection, __LOCATION__, name="PAIR_POTENTIAL", &
description="Information on the pair potential to calculate dispersion", &
n_keywords=5, n_subsections=0, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, name="R_CUTOFF", &
description="Range of potential. The cutoff will be 2 times this value", &
usage="R_CUTOFF 24.0", default_r_val=20.0_dp, &
unit_str="angstrom")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
description="Type of potential", &
citations=(/grimme2006, grimme2010, grimme2011/), &
usage="TYPE (DFTD2|DFTD3|DFTD3(BJ))", &
enum_c_vals=s2a("DFTD2", "DFTD3", "DFTD3(BJ)"), &
enum_i_vals=(/vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj/), &
enum_desc=s2a("Grimme D2 method", &
"Grimme D3 method (zero damping)", &
"Grimme D3 method (Becke-Johnson damping)"), &
default_i_val=vdw_pairpot_dftd3)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_FILE_NAME", &
description="Name of the parameter file, may include a path", &
usage="PARAMETER_FILE_NAME <FILENAME>", &
default_lc_val="DISPERSION_PARAMETERS")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_FUNCTIONAL", &
description="Use parameters for this specific density functional. "// &
"For available D3 and D3(BJ) parameters see: "// &
"<https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3>.", &
usage="REFERENCE_FUNCTIONAL <functional>", &
type_of_var=char_t)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SCALING", &
description="XC Functional dependent scaling parameter, if set to zero CP2K attempts"// &
" to guess the xc functional that is in use and sets the associated scaling parameter.", &
usage="SCALING 0.2", default_r_val=0._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EXP_PRE", &
description="Prefactor in exponential damping factor (DFT-D2 potential)", &
usage="EXP_PRE 20.", default_r_val=20._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EPS_CN", &
description="Cutoff value for coordination number function (DFT-D3 method)", &
usage="EPS_CN 1.e-6_dp", default_r_val=1.e-6_dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="D3_SCALING", &
description="XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method,"// &
" if set to zero CP2K attempts"// &
" to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.", &
usage="D3_SCALING 1.0 1.0 1.0", n_var=3, &
default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/))
CALL section_add_keyword(subsection, keyword)