libxcifc Module Reference

Functions/Subroutines
subroutine	xcifc_libxc (xctype, n, c_tb09, tempa, rho, rhoup, rhodn, g2rho, g2up, g2dn, grho2, gup2, gdn2, gupdn, tau, tauup, taudn, ex, ec, vx, vc, vxup, vxdn, vcup, vcdn, dxdgr2, dxdgu2, dxdgd2, dxdgud, dcdgr2, dcdgu2, dcdgd2, dcdgud, dxdg2r, dxdg2u, dxdg2d, dcdg2r, dcdg2u, dcdg2d, wx, wxup, wxdn, wc, wcup, wcdn)
subroutine	fxcifc_libxc (fxctype, n, rho, rhoup, rhodn, fxc, fxcuu, fxcud, fxcdd)
subroutine	xcdata_libxc (xctype, xcdescr, xcspin, xcgrad, hybrid, hybridc)

Variables
integer, dimension(3)	libxcv
integer, parameter	xc_mgga_x_tb09 =208

Function/Subroutine Documentation

fxcifc_libxc()

subroutine libxcifc::fxcifc_libxc	(	integer, dimension(3), intent(in)	fxctype,
		integer, intent(in)	n,
		real(8), dimension(n), optional	rho,
		real(8), dimension(n), optional	rhoup,
		real(8), dimension(n), optional	rhodn,
		real(8), dimension(n), optional	fxc,
		real(8), dimension(n), optional	fxcuu,
		real(8), dimension(n), optional	fxcud,
		real(8), dimension(n), optional	fxcdd
	)

Definition at line 42 of file libxcifc_stub.f90.

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xcdata_libxc()

subroutine libxcifc::xcdata_libxc	(	integer, dimension(3)	xctype,
		character(264)	xcdescr,
		integer	xcspin,
		integer	xcgrad,
		logical	hybrid,
		real(8)	hybridc
	)

Definition at line 55 of file libxcifc_stub.f90.

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xcifc_libxc()

subroutine libxcifc::xcifc_libxc	(	integer, dimension(3), intent(in)	xctype,
		integer, intent(in)	n,
		real(8), optional	c_tb09,
		real(8), optional	tempa,
		real(8), dimension(n), optional	rho,
		real(8), dimension(n), optional	rhoup,
		real(8), dimension(n), optional	rhodn,
		real(8), dimension(n), optional	g2rho,
		real(8), dimension(n), optional	g2up,
		real(8), dimension(n), optional	g2dn,
		real(8), dimension(n), optional	grho2,
		real(8), dimension(n), optional	gup2,
		real(8), dimension(n), optional	gdn2,
		real(8), dimension(n), optional	gupdn,
		real(8), dimension(n), optional	tau,
		real(8), dimension(n), optional	tauup,
		real(8), dimension(n), optional	taudn,
		real(8), dimension(n), optional	ex,
		real(8), dimension(n), optional	ec,
		real(8), dimension(n), optional	vx,
		real(8), dimension(n), optional	vc,
		real(8), dimension(n), optional	vxup,
		real(8), dimension(n), optional	vxdn,
		real(8), dimension(n), optional	vcup,
		real(8), dimension(n), optional	vcdn,
		real(8), dimension(n), optional	dxdgr2,
		real(8), dimension(n), optional	dxdgu2,
		real(8), dimension(n), optional	dxdgd2,
		real(8), dimension(n), optional	dxdgud,
		real(8), dimension(n), optional	dcdgr2,
		real(8), dimension(n), optional	dcdgu2,
		real(8), dimension(n), optional	dcdgd2,
		real(8), dimension(n), optional	dcdgud,
		real(8), dimension(n), optional	dxdg2r,
		real(8), dimension(n), optional	dxdg2u,
		real(8), dimension(n), optional	dxdg2d,
		real(8), dimension(n), optional	dcdg2r,
		real(8), dimension(n), optional	dcdg2u,
		real(8), dimension(n), optional	dcdg2d,
		real(8), dimension(n), optional	wx,
		real(8), dimension(n), optional	wxup,
		real(8), dimension(n), optional	wxdn,
		real(8), dimension(n), optional	wc,
		real(8), dimension(n), optional	wcup,
		real(8), dimension(n), optional	wcdn
	)

Definition at line 15 of file libxcifc_stub.f90.

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Variable Documentation

libxcv

integer, dimension(3) libxcifc::libxcv

Definition at line 10 of file libxcifc_stub.f90.

xc_mgga_x_tb09

integer, parameter libxcifc::xc_mgga_x_tb09 =208

Definition at line 11 of file libxcifc_stub.f90.