mirror of https://gitlab.com/QEF/q-e.git
531 lines
19 KiB
Fortran
531 lines
19 KiB
Fortran
!! Copyright (C) 2003-2006 M. Marques, A. Castro, A. Rubio, G. Bertsch
|
|
!!
|
|
!! This program is free software; you can redistribute it and/or modify
|
|
!! it under the terms of the GNU Lesser General Public License as published by
|
|
!! the Free Software Foundation; either version 2, or (at your option)
|
|
!! any later version.
|
|
!!
|
|
!! This program is distributed in the hope that it will be useful,
|
|
!! but WITHOUT ANY WARRANTY; without even the implied warranty of
|
|
!! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
|
!! GNU Lesser General Public License for more details.
|
|
!!
|
|
!! You should have received a copy of the GNU Lesser General Public License
|
|
!! along with this program; if not, write to the Free Software
|
|
!! Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
|
|
!! 02110-1301, USA.
|
|
!!
|
|
!! $Id: libxc.f90 3550 2007-11-19 14:32:49Z marques $
|
|
# 27 "/home/micael/devel/libxc/svn/tags/2.2.0/src/libxc_master.F90"
|
|
!-------------------------------------------------------------------
|
|
module xc_f90_types_m
|
|
|
|
|
|
|
|
integer, public, parameter :: xc_f90_kind = selected_real_kind(14)
|
|
|
|
|
|
type xc_f90_pointer_t
|
|
private
|
|
integer, pointer :: buffer
|
|
end type xc_f90_pointer_t
|
|
|
|
end module xc_f90_types_m
|
|
|
|
|
|
!-------------------------------------------------------------------
|
|
module xc_f90_lib_m
|
|
|
|
use xc_f90_types_m
|
|
|
|
implicit none
|
|
|
|
public
|
|
|
|
! Families of xc functionals
|
|
integer, parameter :: &
|
|
XC_FAMILY_UNKNOWN = -1, &
|
|
XC_FAMILY_NONE = 0, &
|
|
XC_FAMILY_LDA = 1, &
|
|
XC_FAMILY_GGA = 2, &
|
|
XC_FAMILY_MGGA = 4, &
|
|
XC_FAMILY_LCA = 8, &
|
|
XC_FAMILY_OEP = 16, &
|
|
XC_FAMILY_HYB_GGA = 32, &
|
|
XC_FAMILY_HYB_MGGA = 64
|
|
|
|
integer, parameter :: &
|
|
XC_UNPOLARIZED = 1, & ! Spin unpolarized
|
|
XC_POLARIZED = 2 ! Spin polarized
|
|
|
|
integer, parameter :: &
|
|
XC_NON_RELATIVISTIC = 0, & ! Functional includes or not relativistic
|
|
XC_RELATIVISTIC = 1 ! corrections. Only available in some functionals.
|
|
|
|
! Kinds
|
|
integer, parameter :: &
|
|
XC_EXCHANGE = 0, &
|
|
XC_CORRELATION = 1, &
|
|
XC_EXCHANGE_CORRELATION = 2, &
|
|
XC_KINETIC = 3
|
|
|
|
integer, parameter :: &
|
|
XC_FLAGS_HAVE_EXC = 1, &
|
|
XC_FLAGS_HAVE_VXC = 2, &
|
|
XC_FLAGS_HAVE_FXC = 4, &
|
|
XC_FLAGS_HAVE_KXC = 8, &
|
|
XC_FLAGS_HAVE_LXC = 16, &
|
|
XC_FLAGS_1D = 32, &
|
|
XC_FLAGS_2D = 64, &
|
|
XC_FLAGS_3D = 128, &
|
|
XC_FLAGS_STABLE = 512, &
|
|
XC_FLAGS_DEVELOPMENT = 1024
|
|
|
|
! These are old names keep for compatibility, and that should disappear soon
|
|
integer, parameter :: XC_GGA_XC_LB = 160
|
|
integer, parameter :: XC_GGA_K_ABSR1 = 506
|
|
integer, parameter :: XC_GGA_K_ABSR2 = 507
|
|
|
|
!----------------------------------------------------------------
|
|
interface
|
|
subroutine xc_f90_version(major, minor)
|
|
integer, intent(out) :: major, minor
|
|
end subroutine xc_f90_version
|
|
end interface
|
|
|
|
!----------------------------------------------------------------
|
|
interface
|
|
integer function xc_f90_info_number(info)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: info
|
|
end function xc_f90_info_number
|
|
|
|
integer function xc_f90_info_kind(info)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: info
|
|
end function xc_f90_info_kind
|
|
|
|
subroutine xc_f90_info_name(info, s)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: info
|
|
character(len=*), intent(out) :: s
|
|
end subroutine xc_f90_info_name
|
|
|
|
integer function xc_f90_info_family(info)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: info
|
|
end function xc_f90_info_family
|
|
|
|
integer function xc_f90_info_flags(info)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: info
|
|
end function xc_f90_info_flags
|
|
|
|
subroutine xc_f90_info_refs(info, number, str, s)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: info
|
|
integer, intent(inout) :: number ! number of the reference. Must be 0 in the first call
|
|
type(xc_f90_pointer_t), intent(inout) :: str ! this will hold a (char **) pointer
|
|
character(len=*), intent(out) :: s ! the string that is output
|
|
end subroutine xc_f90_info_refs
|
|
|
|
subroutine xc_f90_functional_get_name(func_number, func_string)
|
|
integer, intent(in) :: func_number
|
|
character(len=256), intent(out) :: func_string
|
|
end subroutine xc_f90_functional_get_name
|
|
|
|
integer function xc_f90_functional_get_number(func_string)
|
|
character(len=*), intent(in) :: func_string
|
|
end function xc_f90_functional_get_number
|
|
|
|
integer function xc_f90_family_from_id(id)
|
|
use xc_f90_types_m
|
|
integer, intent(in) :: id
|
|
end function xc_f90_family_from_id
|
|
end interface
|
|
|
|
|
|
!----------------------------------------------------------------
|
|
interface
|
|
subroutine xc_f90_func_init(p, info, functional, nspin)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(out) :: p
|
|
type(xc_f90_pointer_t), intent(out) :: info
|
|
integer, intent(in) :: functional
|
|
integer, intent(in) :: nspin
|
|
end subroutine xc_f90_func_init
|
|
|
|
subroutine xc_f90_func_end(p)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(inout) :: p
|
|
end subroutine xc_f90_func_end
|
|
end interface
|
|
|
|
|
|
! LDAs
|
|
!----------------------------------------------------------------
|
|
interface
|
|
subroutine xc_f90_lda(p, np, rho, zk, vrho, fxc, kxc)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density
|
|
real(xc_f90_kind), intent(out) :: zk ! the energy per unit particle
|
|
real(xc_f90_kind), intent(out) :: vrho ! v(nspin) the potential
|
|
real(xc_f90_kind), intent(out) :: fxc ! v(nspin,nspin) the xc kernel
|
|
real(xc_f90_kind), intent(out) :: kxc ! v(nspin,nspin,nspin) the derivative of xc kernel
|
|
end subroutine xc_f90_lda
|
|
|
|
subroutine xc_f90_lda_exc(p, np, rho, zk)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density
|
|
real(xc_f90_kind), intent(out) :: zk ! the energy per unit particle
|
|
end subroutine xc_f90_lda_exc
|
|
|
|
subroutine xc_f90_lda_exc_vxc(p, np, rho, e, v)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density
|
|
real(xc_f90_kind), intent(out) :: e ! the energy per unit particle
|
|
real(xc_f90_kind), intent(out) :: v ! v(nspin) the potential
|
|
end subroutine xc_f90_lda_exc_vxc
|
|
|
|
subroutine xc_f90_lda_vxc(p, np, rho, v)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density
|
|
real(xc_f90_kind), intent(out) :: v ! v(nspin) the potential
|
|
end subroutine xc_f90_lda_vxc
|
|
|
|
subroutine xc_f90_lda_fxc(p, np, rho, fxc)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density
|
|
real(xc_f90_kind), intent(out) :: fxc ! v(nspin,nspin) the xc kernel
|
|
end subroutine xc_f90_lda_fxc
|
|
|
|
subroutine xc_f90_lda_kxc(p, np, rho, kxc)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density
|
|
real(xc_f90_kind), intent(out) :: kxc
|
|
end subroutine xc_f90_lda_kxc
|
|
end interface
|
|
|
|
|
|
interface
|
|
subroutine xc_f90_lda_x_1d_set_par(p, interaction, bb)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(inout) :: p
|
|
integer, intent(in) :: interaction
|
|
real(xc_f90_kind), intent(in) :: bb
|
|
end subroutine xc_f90_lda_x_1d_set_par
|
|
|
|
subroutine xc_f90_lda_c_xalpha_set_par(p, alpha)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(inout) :: p
|
|
real(xc_f90_kind), intent(in) :: alpha
|
|
end subroutine xc_f90_lda_c_xalpha_set_par
|
|
|
|
subroutine xc_f90_lda_x_set_par(p, alpha, relativistic, omega)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(inout) :: p
|
|
real(xc_f90_kind), intent(in) :: alpha ! of Xalpha, set to 4/3 to obtain standard LDA
|
|
integer, intent(in) :: relativistic
|
|
real(xc_f90_kind), intent(in) :: omega
|
|
end subroutine xc_f90_lda_x_set_par
|
|
|
|
subroutine xc_f90_lda_c_1d_csc_set_par(p, interaction, bb)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(inout) :: p
|
|
integer, intent(in) :: interaction
|
|
real(xc_f90_kind), intent(in) :: bb
|
|
end subroutine xc_f90_lda_c_1d_csc_set_par
|
|
|
|
subroutine xc_f90_lda_c_2d_prm_set_par(p, N)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(inout) :: p
|
|
real(xc_f90_kind), intent(in) :: N
|
|
end subroutine xc_f90_lda_c_2d_prm_set_par
|
|
end interface
|
|
|
|
! GGAs
|
|
!----------------------------------------------------------------
|
|
interface
|
|
subroutine xc_f90_gga(p, np, rho, sigma, zk, vrho, vsigma, &
|
|
v2rho2, v2rhosigma, v2sigma2, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho
|
|
real(xc_f90_kind), intent(in) :: sigma
|
|
real(xc_f90_kind), intent(out) :: zk
|
|
real(xc_f90_kind), intent(out) :: vrho
|
|
real(xc_f90_kind), intent(out) :: vsigma
|
|
real(xc_f90_kind), intent(out) :: v2rho2
|
|
real(xc_f90_kind), intent(out) :: v2rhosigma
|
|
real(xc_f90_kind), intent(out) :: v2sigma2
|
|
real(xc_f90_kind), intent(out) :: v3rho3
|
|
real(xc_f90_kind), intent(out) :: v3rho2sigma
|
|
real(xc_f90_kind), intent(out) :: v3rhosigma2
|
|
real(xc_f90_kind), intent(out) :: v3sigma3
|
|
end subroutine xc_f90_gga
|
|
|
|
subroutine xc_f90_gga_exc(p, np, rho, sigma, zk)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho
|
|
real(xc_f90_kind), intent(in) :: sigma
|
|
real(xc_f90_kind), intent(out) :: zk
|
|
end subroutine xc_f90_gga_exc
|
|
|
|
subroutine xc_f90_gga_exc_vxc(p, np, rho, sigma, zk, vrho, vsigma)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho
|
|
real(xc_f90_kind), intent(in) :: sigma
|
|
real(xc_f90_kind), intent(out) :: zk
|
|
real(xc_f90_kind), intent(out) :: vrho
|
|
real(xc_f90_kind), intent(out) :: vsigma
|
|
end subroutine xc_f90_gga_exc_vxc
|
|
|
|
subroutine xc_f90_gga_vxc(p, np, rho, sigma, vrho, vsigma)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho
|
|
real(xc_f90_kind), intent(in) :: sigma
|
|
real(xc_f90_kind), intent(out) :: vrho
|
|
real(xc_f90_kind), intent(out) :: vsigma
|
|
end subroutine xc_f90_gga_vxc
|
|
|
|
subroutine xc_f90_gga_fxc(p, np, rho, sigma, v2rho2, v2rhosigma, v2sigma2)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho
|
|
real(xc_f90_kind), intent(in) :: sigma
|
|
real(xc_f90_kind), intent(out) :: v2rho2
|
|
real(xc_f90_kind), intent(out) :: v2rhosigma
|
|
real(xc_f90_kind), intent(out) :: v2sigma2
|
|
end subroutine xc_f90_gga_fxc
|
|
|
|
subroutine xc_f90_gga_kxc(p, np, rho, sigma, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho
|
|
real(xc_f90_kind), intent(in) :: sigma
|
|
real(xc_f90_kind), intent(out) :: v3rho3
|
|
real(xc_f90_kind), intent(out) :: v3rho2sigma
|
|
real(xc_f90_kind), intent(out) :: v3rhosigma2
|
|
real(xc_f90_kind), intent(out) :: v3sigma3
|
|
end subroutine xc_f90_gga_kxc
|
|
end interface
|
|
|
|
!----------------------------------------------------------------
|
|
interface
|
|
subroutine xc_f90_gga_lb_set_par(p, modified, threshold, ip, qtot)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: modified ! should we use the modified version
|
|
real(xc_f90_kind), intent(in) :: threshold ! if so, the threshold to use the asymtotic version
|
|
real(xc_f90_kind), intent(in) :: ip ! ionization potential
|
|
real(xc_f90_kind), intent(in) :: qtot ! total charge
|
|
end subroutine xc_f90_gga_lb_set_par
|
|
end interface
|
|
|
|
|
|
!----------------------------------------------------------------
|
|
interface
|
|
subroutine xc_f90_gga_lb_modified(p, np, rho, grho, r, dedd)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density
|
|
real(xc_f90_kind), intent(in) :: grho ! grho(3,nspin) the gradient of the density
|
|
real(xc_f90_kind), intent(in) :: r ! distance from center of finite system
|
|
real(xc_f90_kind), intent(out) :: dedd
|
|
end subroutine xc_f90_gga_lb_modified
|
|
end interface
|
|
|
|
|
|
!----------------------------------------------------------------
|
|
interface
|
|
subroutine xc_f90_gga_x_wpbeh_set_par(p, omega)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
real(xc_f90_kind), intent(in) :: omega ! range separation
|
|
end subroutine xc_f90_gga_x_wpbeh_set_par
|
|
end interface
|
|
|
|
!----------------------------------------------------------------
|
|
interface
|
|
subroutine xc_f90_gga_x_hjs_set_par(p, omega)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
real(xc_f90_kind), intent(in) :: omega ! range separation
|
|
end subroutine xc_f90_gga_x_hjs_set_par
|
|
end interface
|
|
|
|
!----------------------------------------------------------------
|
|
interface
|
|
subroutine xc_f90_gga_ak13_get_asymptotic(homo, asymp)
|
|
use xc_f90_types_m
|
|
real(xc_f90_kind), intent(in) :: homo
|
|
real(xc_f90_kind), intent(out) :: asymp
|
|
end subroutine xc_f90_gga_ak13_get_asymptotic
|
|
end interface
|
|
|
|
!----------------------------------------------------------------
|
|
interface
|
|
subroutine xc_f90_hyb_exx_coef(p, coef)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
real(xc_f90_kind), intent(out) :: coef
|
|
end subroutine xc_f90_hyb_exx_coef
|
|
|
|
subroutine xc_f90_hyb_cam_coef(p, omega, alpha, beta)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
real(xc_f90_kind), intent(out) :: omega, alpha, beta
|
|
end subroutine xc_f90_hyb_cam_coef
|
|
end interface
|
|
|
|
|
|
!----------------------------------------------------------------
|
|
interface
|
|
subroutine xc_f90_hyb_gga_xc_hse_set_par(p, beta, omega)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
real(xc_f90_kind), intent(in) :: beta ! mixing
|
|
real(xc_f90_kind), intent(in) :: omega ! range separation
|
|
end subroutine xc_f90_hyb_gga_xc_hse_set_par
|
|
|
|
subroutine xc_f90_hyb_gga_xc_pbeh_set_par(p, alpha)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
real(xc_f90_kind), intent(in) :: alpha ! mixing
|
|
end subroutine xc_f90_hyb_gga_xc_pbeh_set_par
|
|
end interface
|
|
|
|
|
|
! the meta-GGAs
|
|
!----------------------------------------------------------------
|
|
interface
|
|
subroutine xc_f90_mgga(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, &
|
|
v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, &
|
|
v2sigmalapl, v2sigmatau, v2lapltau)
|
|
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho
|
|
real(xc_f90_kind), intent(in) :: sigma
|
|
real(xc_f90_kind), intent(in) :: lapl
|
|
real(xc_f90_kind), intent(in) :: tau
|
|
real(xc_f90_kind), intent(out) :: zk
|
|
real(xc_f90_kind), intent(out) :: vrho
|
|
real(xc_f90_kind), intent(out) :: vsigma
|
|
real(xc_f90_kind), intent(out) :: vlapl
|
|
real(xc_f90_kind), intent(out) :: vtau
|
|
real(xc_f90_kind), intent(out) :: v2rho2
|
|
real(xc_f90_kind), intent(out) :: v2sigma2
|
|
real(xc_f90_kind), intent(out) :: v2lapl2
|
|
real(xc_f90_kind), intent(out) :: v2tau2
|
|
real(xc_f90_kind), intent(out) :: v2rhosigma
|
|
real(xc_f90_kind), intent(out) :: v2rholapl
|
|
real(xc_f90_kind), intent(out) :: v2rhotau
|
|
real(xc_f90_kind), intent(out) :: v2sigmalapl
|
|
real(xc_f90_kind), intent(out) :: v2sigmatau
|
|
real(xc_f90_kind), intent(out) :: v2lapltau
|
|
end subroutine xc_f90_mgga
|
|
|
|
subroutine xc_f90_mgga_exc(p, np, rho, sigma, lapl, tau, zk)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho
|
|
real(xc_f90_kind), intent(in) :: sigma
|
|
real(xc_f90_kind), intent(in) :: lapl
|
|
real(xc_f90_kind), intent(in) :: tau
|
|
real(xc_f90_kind), intent(out) :: zk
|
|
end subroutine xc_f90_mgga_exc
|
|
|
|
subroutine xc_f90_mgga_exc_vxc(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho
|
|
real(xc_f90_kind), intent(in) :: sigma
|
|
real(xc_f90_kind), intent(in) :: lapl
|
|
real(xc_f90_kind), intent(in) :: tau
|
|
real(xc_f90_kind), intent(out) :: zk
|
|
real(xc_f90_kind), intent(out) :: vrho
|
|
real(xc_f90_kind), intent(out) :: vsigma
|
|
real(xc_f90_kind), intent(out) :: vlapl
|
|
real(xc_f90_kind), intent(out) :: vtau
|
|
end subroutine xc_f90_mgga_exc_vxc
|
|
|
|
subroutine xc_f90_mgga_vxc(p, np, rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho
|
|
real(xc_f90_kind), intent(in) :: sigma
|
|
real(xc_f90_kind), intent(in) :: lapl
|
|
real(xc_f90_kind), intent(in) :: tau
|
|
real(xc_f90_kind), intent(out) :: vrho
|
|
real(xc_f90_kind), intent(out) :: vsigma
|
|
real(xc_f90_kind), intent(out) :: vlapl
|
|
real(xc_f90_kind), intent(out) :: vtau
|
|
end subroutine xc_f90_mgga_vxc
|
|
|
|
subroutine xc_f90_mgga_fxc(p, np, rho, sigma, lapl, tau, &
|
|
v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, &
|
|
v2sigmalapl, v2sigmatau, v2lapltau)
|
|
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(in) :: p
|
|
integer, intent(in) :: np
|
|
real(xc_f90_kind), intent(in) :: rho
|
|
real(xc_f90_kind), intent(in) :: sigma
|
|
real(xc_f90_kind), intent(in) :: lapl
|
|
real(xc_f90_kind), intent(in) :: tau
|
|
real(xc_f90_kind), intent(out) :: v2rho2
|
|
real(xc_f90_kind), intent(out) :: v2sigma2
|
|
real(xc_f90_kind), intent(out) :: v2lapl2
|
|
real(xc_f90_kind), intent(out) :: v2tau2
|
|
real(xc_f90_kind), intent(out) :: v2rhosigma
|
|
real(xc_f90_kind), intent(out) :: v2rholapl
|
|
real(xc_f90_kind), intent(out) :: v2rhotau
|
|
real(xc_f90_kind), intent(out) :: v2sigmalapl
|
|
real(xc_f90_kind), intent(out) :: v2sigmatau
|
|
real(xc_f90_kind), intent(out) :: v2lapltau
|
|
end subroutine xc_f90_mgga_fxc
|
|
end interface
|
|
|
|
interface
|
|
subroutine xc_f90_mgga_x_tb09_set_par(p, cc)
|
|
use xc_f90_types_m
|
|
type(xc_f90_pointer_t), intent(inout) :: p
|
|
real(xc_f90_kind), intent(in) :: cc
|
|
end subroutine xc_f90_mgga_x_tb09_set_par
|
|
end interface
|
|
|
|
|
|
end module xc_f90_lib_m
|
|
|
|
!! Local Variables:
|
|
!! mode: f90
|
|
!! coding: utf-8
|
|
!! End:
|