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|
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2018 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Set disperson types for DFT calculations
!> \author JGH (04.2014)
! **************************************************************************************************
MODULE qs_dispersion_utils
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE input_constants, ONLY: vdw_nl_DRSLL,&
vdw_nl_LMKLL,&
vdw_nl_RVV10,&
vdw_pairpot_dftd2,&
vdw_pairpot_dftd3,&
vdw_pairpot_dftd3bj,&
xc_vdw_fun_nonloc,&
xc_vdw_fun_pairpot
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: dp
USE physcon, ONLY: bohr,&
kjmol
USE qs_dispersion_pairpot, ONLY: qs_scaling_dftd3,&
qs_scaling_dftd3bj,&
qs_scaling_init
USE qs_dispersion_types, ONLY: qs_atom_dispersion_type,&
qs_dispersion_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_kind_types, ONLY: get_qs_kind,&
qs_kind_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dispersion_utils'
PUBLIC :: qs_dispersion_env_set, qs_write_dispersion
! **************************************************************************************************
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param dispersion_env ...
!> \param xc_section ...
! **************************************************************************************************
SUBROUTINE qs_dispersion_env_set(dispersion_env, xc_section)
TYPE(qs_dispersion_type), POINTER :: dispersion_env
TYPE(section_vals_type), POINTER :: xc_section
CHARACTER(len=*), PARAMETER :: routineN = 'qs_dispersion_env_set', &
routineP = moduleN//':'//routineN
LOGICAL :: exfun, explicit
REAL(dp), POINTER :: params(:), scal(:)
TYPE(section_vals_type), POINTER :: nl_section, pp_section, vdw_section, &
xc_fun_section
CPASSERT(ASSOCIATED(dispersion_env))
! set general defaults
dispersion_env%doabc = .FALSE.
dispersion_env%c9cnst = .FALSE.
dispersion_env%lrc = .FALSE.
dispersion_env%srb = .FALSE.
dispersion_env%verbose = .FALSE.
NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist)
NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
dispersion_env%d2y_dx2)
NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
NULLIFY (dispersion_env%dftd_section)
NULLIFY (vdw_section, xc_fun_section)
vdw_section => section_vals_get_subs_vals(xc_section, "vdw_potential")
xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
CALL section_vals_val_get(vdw_section, "POTENTIAL_TYPE", i_val=dispersion_env%type)
IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
NULLIFY (pp_section)
pp_section => section_vals_get_subs_vals(vdw_section, "PAIR_POTENTIAL")
CALL section_vals_val_get(pp_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
CALL section_vals_val_get(pp_section, "TYPE", i_val=dispersion_env%pp_type)
IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
! functional parameters for Grimme D2 type
CALL section_vals_val_get(pp_section, "EXP_PRE", r_val=dispersion_env%exp_pre)
CALL section_vals_val_get(pp_section, "SCALING", explicit=explicit)
IF (.NOT. explicit) THEN
CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
CPASSERT(exfun)
CALL qs_scaling_init(dispersion_env%scaling, vdw_section)
ELSE
CALL section_vals_val_get(pp_section, "SCALING", r_val=dispersion_env%scaling)
END IF
ELSE
dispersion_env%exp_pre = 0._dp
dispersion_env%scaling = 0._dp
END IF
IF (dispersion_env%pp_type == vdw_pairpot_dftd3 .OR. &
dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
! functional parameters for Grimme DFT-D3 type
CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn)
CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
CALL section_vals_val_get(pp_section, "REFERENCE_C9_TERM", l_val=dispersion_env%c9cnst)
CALL section_vals_val_get(pp_section, "LONG_RANGE_CORRECTION", l_val=dispersion_env%lrc)
CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION", l_val=dispersion_env%srb)
! KG corrections
CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION", l_val=dispersion_env%domol)
CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION_C8", r_val=dispersion_env%kgc8)
IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
CALL section_vals_val_get(pp_section, "D3_SCALING", explicit=explicit)
ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
CALL section_vals_val_get(pp_section, "D3BJ_SCALING", explicit=explicit)
END IF
IF (.NOT. explicit) THEN
CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
CPASSERT(exfun)
IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, dispersion_env%s8, vdw_section)
ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
CALL qs_scaling_dftd3bj(dispersion_env%s6, dispersion_env%a1, dispersion_env%s8, &
dispersion_env%a2, vdw_section)
END IF
ELSE
IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
! zero damping
CALL section_vals_val_get(pp_section, "D3_SCALING", r_vals=scal)
dispersion_env%s6 = scal(1)
dispersion_env%sr6 = scal(2)
dispersion_env%s8 = scal(3)
dispersion_env%a1 = 0.0_dp
dispersion_env%a2 = 0.0_dp
ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
! BJ damping
CALL section_vals_val_get(pp_section, "D3BJ_SCALING", r_vals=scal)
dispersion_env%s6 = scal(1)
dispersion_env%a1 = scal(2)
dispersion_env%s8 = scal(3)
dispersion_env%a2 = scal(4)
dispersion_env%sr6 = 0.0_dp
END IF
END IF
ELSE
dispersion_env%s6 = 0._dp
dispersion_env%sr6 = 0._dp
dispersion_env%s8 = 0._dp
dispersion_env%a1 = 0._dp
dispersion_env%a2 = 0._dp
dispersion_env%eps_cn = 0._dp
END IF
CALL section_vals_val_get(pp_section, "R_CUTOFF", r_val=dispersion_env%rc_disp)
CALL section_vals_val_get(pp_section, "PARAMETER_FILE_NAME", &
c_val=dispersion_env%parameter_file_name)
! set DFTD section for output handling
dispersion_env%dftd_section => pp_section
ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
NULLIFY (nl_section)
nl_section => section_vals_get_subs_vals(vdw_section, "NON_LOCAL")
CALL section_vals_val_get(nl_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
CALL section_vals_val_get(nl_section, "KERNEL_FILE_NAME", &
c_val=dispersion_env%kernel_file_name)
CALL section_vals_val_get(nl_section, "TYPE", i_val=dispersion_env%nl_type)
CALL section_vals_val_get(nl_section, "CUTOFF", r_val=dispersion_env%pw_cutoff)
dispersion_env%pw_cutoff = 0.5_dp*dispersion_env%pw_cutoff
CALL section_vals_val_get(nl_section, "PARAMETERS", r_vals=params)
dispersion_env%b_value = params(1)
dispersion_env%c_value = params(2)
END IF
END SUBROUTINE qs_dispersion_env_set
! **************************************************************************************************
! **************************************************************************************************
!> \brief ...
!> \param qs_env ...
!> \param dispersion_env ...
!> \param ounit ...
! **************************************************************************************************
SUBROUTINE qs_write_dispersion(qs_env, dispersion_env, ounit)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(qs_dispersion_type), POINTER :: dispersion_env
INTEGER, INTENT(in), OPTIONAL :: ounit
CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_write_dispersion', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=2) :: symbol
INTEGER :: i, ikind, nkind, output_unit
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_logger_type), POINTER :: logger
TYPE(qs_atom_dispersion_type), POINTER :: disp
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(section_vals_type), POINTER :: dft_section
IF (PRESENT(ounit)) THEN
output_unit = ounit
ELSE
NULLIFY (logger)
logger => cp_get_default_logger()
dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
output_unit = cp_print_key_unit_nr(logger, dft_section, &
"PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
END IF
IF (output_unit > 0) THEN
! vdW type specific output
IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T67,'Pair Potential')")
! Pair potentials
IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Potential Form: S. Grimme, JCC 27: 1787 (2006)')")
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Scaling Factor:',T73,F8.4)") dispersion_env%scaling
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Exp Prefactor for Damping:',T73,F8.1)") dispersion_env%exp_pre
CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set)
nkind = SIZE(atomic_kind_set)
DO ikind = 1, nkind
CALL get_atomic_kind(atomic_kind_set(ikind), element_symbol=symbol)
CALL get_qs_kind(qs_kind_set(ikind), dispersion=disp)
IF (disp%defined) THEN
WRITE (output_unit, fmt="(' vdW PARAMETER| ',T18,'Atom=',A2,"// &
"T28,'C6[J*nm^6*mol^-1]=',F8.4,T63,'r(vdW)[A]=',F8.4)") &
symbol, disp%c6/(1000._dp*bohr**6/kjmol), disp%vdw_radii/bohr
ELSE
WRITE (output_unit, fmt="(' vdW PARAMETER| ',T20,'Atom=',A2,T70,'not defined')")
END IF
END DO
ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Zero Damping')")
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'sr6 Scaling Factor:',T73,F8.4)") dispersion_env%sr6
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)')")
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a1 Damping Factor:',T73,F8.4)") dispersion_env%a1
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a2 Damping Factor:',T73,F8.4)") dispersion_env%a2
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
END IF
ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T61,'Non-local Functional')")
WRITE (output_unit, &
fmt="(' vdW POTENTIAL| ','Implementation: G. Roman-Perez, J. Soler, PRL 103: 096102 (2009)')")
WRITE (output_unit, &
fmt="(' vdW POTENTIAL| ',T38,' T. Thonhauser et al, PRB 76: 125112 (2007)')")
WRITE (output_unit, &
fmt="(' vdW POTENTIAL| ',T22,' R. Sabatini et al, J.Phys:Condens Matter 24: 424209 (2012)')")
WRITE (output_unit, &
fmt="(' vdW POTENTIAL| ',T16,' Based on QE implementation by Brian Kolb, Timo Thonhauser (2009)')")
SELECT CASE (dispersion_env%nl_type)
CASE DEFAULT
! unknown functional
CPABORT("")
CASE (vdw_nl_DRSLL)
WRITE (output_unit, &
fmt="(' vdW POTENTIAL| ','DRSLL Functional: M. Dion et al, PRL 92: 246401 (2004)')")
CASE (vdw_nl_LMKLL)
WRITE (output_unit, &
fmt="(' vdW POTENTIAL| ','LMKLL Functional: K. Lee et al, PRB 82: 081101 (2010)')")
CASE (vdw_nl_RVV10)
WRITE (output_unit, &
fmt="(' vdW POTENTIAL| ','RVV10 Functional: R. Sabatini et al, PRB 87: 041108(R) (2013)')")
END SELECT
IF (dispersion_env%verbose) THEN
WRITE (output_unit, &
fmt="(' vdW POTENTIAL| ',' Carrying out vdW-DF run using the following parameters:')")
WRITE (output_unit, fmt="(' vdW POTENTIAL| ','Nqs =',I8,' Nr_points =',I8,' r_max =',F10.3)") &
dispersion_env%nqs, dispersion_env%nr_points, dispersion_env%r_max
WRITE (output_unit, fmt="(' vdW POTENTIAL| ','q_mesh =')")
WRITE (output_unit, fmt="(8X,4F18.8)") (dispersion_env%q_mesh(i), i=1, dispersion_env%nqs)
WRITE (output_unit, &
fmt="(' vdW POTENTIAL| ','Density cutoff for comvolution:',T68,F10.1,' Ry')") &
2.0_dp*dispersion_env%pw_cutoff
END IF
END IF
END IF
IF (.NOT. PRESENT(ounit)) THEN
CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
"PRINT%DFT_CONTROL_PARAMETERS")
END IF
END SUBROUTINE qs_write_dispersion
! **************************************************************************************************
END MODULE qs_dispersion_utils
|
