2003-01-20 05:58:50 +08:00
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!
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! Copyright (C) 2001 PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!-----------------------------------------------------------------------
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2003-02-08 00:04:36 +08:00
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subroutine setup_dgc
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2003-01-20 05:58:50 +08:00
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!-----------------------------------------------------------------------
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! Allocate and setup all variable needed in the gradient correction case
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!
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! GGA+LSDA is allowed. AdC (September 1999).
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! GGA+LSDA+NLCC is allowed. AdC (November 1999).
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!
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2004-06-26 01:25:37 +08:00
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#include "f_defs.h"
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2003-01-20 05:58:50 +08:00
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2003-02-08 00:04:36 +08:00
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use pwcom
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2004-01-23 23:08:03 +08:00
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USE kinds, only : DP
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use phcom
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2005-11-04 19:47:42 +08:00
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use funct, only : dft_is_gradient, gcxc, gcx_spin, gcc_spin
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implicit none
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integer :: k, is
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real(DP) :: grho2 (2), rh, zeta, grh2, fac, sx, sc, &
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v1x, v2x, v1c, v2c, vrrx, vsrx, vssx, vrrc, vsrc, vssc, v1xup, &
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v1xdw, v2xup, v2xdw, v1cup, v1cdw, vrrxup, vrrxdw, vrsxup, vrsxdw, &
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vssxup, vssxdw, vrrcup, vrrcdw, vrscup, vrscdw, vrzcup, vrzcdw
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2005-08-28 22:09:42 +08:00
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real (DP), parameter :: epsr = 1.0d-6, epsg = 1.0d-10
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2003-01-20 05:58:50 +08:00
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2005-11-04 19:47:42 +08:00
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if ( .not. dft_is_gradient() ) return
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2003-02-08 00:04:36 +08:00
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allocate (dvxc_rr( nrxx , nspin , nspin))
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allocate (dvxc_sr( nrxx , nspin , nspin))
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allocate (dvxc_ss( nrxx , nspin , nspin))
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allocate (dvxc_s ( nrxx , nspin , nspin))
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allocate (grho ( 3 , nrxx , nspin))
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2003-01-20 05:58:50 +08:00
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2004-03-07 21:47:42 +08:00
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dvxc_rr(:,:,:) = 0.d0
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dvxc_sr(:,:,:) = 0.d0
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dvxc_ss(:,:,:) = 0.d0
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dvxc_s (:,:,:) = 0.d0
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grho (:,:,:) = 0.d0
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2003-01-20 05:58:50 +08:00
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!
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! add rho_core
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!
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General cleanup of intrinsic functions:
conversion to real => DBLE
(including real part of a complex number)
conversion to complex => CMPLX
complex conjugate => CONJG
imaginary part => AIMAG
All functions are uppercase.
CMPLX is preprocessed by f_defs.h and performs an explicit cast:
#define CMPLX(a,b) cmplx(a,b,kind=DP)
This implies that 1) f_defs.h must be included whenever a CMPLX is present,
2) CMPLX should stay in a single line, 3) DP must be defined.
All occurrences of real, float, dreal, dfloat, dconjg, dimag, dcmplx
removed - please do not reintroduce any of them.
Tested only with ifc7 and g95 - beware unintended side effects
Maybe not the best solution (explicit casts everywhere would be better)
but it can be easily changed with a script if the need arises.
The following code might be used to test for possible trouble:
program test_intrinsic
implicit none
integer, parameter :: dp = selected_real_kind(14,200)
real (kind=dp) :: a = 0.123456789012345_dp
real (kind=dp) :: b = 0.987654321098765_dp
complex (kind=dp) :: c = ( 0.123456789012345_dp, 0.987654321098765_dp)
print *, ' A = ', a
print *, ' DBLE(A)= ', DBLE(a)
print *, ' C = ', c
print *, 'CONJG(C)= ', CONJG(c)
print *, 'DBLE(c),AIMAG(C) = ', DBLE(c), AIMAG(c)
print *, 'CMPLX(A,B,kind=dp)= ', CMPLX( a, b, kind=dp)
end program test_intrinsic
Note that CMPLX and REAL without a cast yield single precision numbers on
ifc7 and g95 !!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2133 c92efa57-630b-4861-b058-cf58834340f0
2005-08-27 01:44:42 +08:00
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fac = 1.d0 / DBLE (nspin)
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2003-02-08 00:04:36 +08:00
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if (nlcc_any) then
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do is = 1, nspin
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2006-07-08 04:16:45 +08:00
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rho(:,is) = fac * rho_core(:) + rho(:,is)
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rhog(:,is) = fac * rhog_core(:) + rhog(:,is)
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enddo
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endif
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2003-02-08 00:04:36 +08:00
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do is = 1, nspin
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2006-07-08 04:16:45 +08:00
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call gradrho (nrx1, nrx2, nrx3, nr1, nr2, nr3, nrxx, rhog (1, is), &
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ngm, g, nl, grho (1, 1, is) )
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enddo
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do k = 1, nrxx
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grho2 (1) = grho (1, k, 1) **2 + grho (2, k, 1) **2 + grho (3, k, 1) **2
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if (nspin == 1) then
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if (abs (rho (k, 1) ) > epsr .and. grho2 (1) > epsg) then
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2005-11-02 23:42:06 +08:00
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call gcxc (rho (k, nspin), grho2(1), sx, sc, v1x, v2x, v1c, v2c)
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call dgcxc (rho (k, nspin), grho2, vrrx, vsrx, vssx, vrrc, &
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vsrc, vssc)
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2003-02-08 00:04:36 +08:00
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dvxc_rr (k, 1, 1) = e2 * (vrrx + vrrc)
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dvxc_sr (k, 1, 1) = e2 * (vsrx + vsrc)
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dvxc_ss (k, 1, 1) = e2 * (vssx + vssc)
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dvxc_s (k, 1, 1) = e2 * (v2x + v2c)
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endif
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else
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grho2 (2) = grho (1, k, 2) **2 + grho (2, k, 2) **2 + grho (3, &
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k, 2) **2
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rh = rho (k, 1) + rho (k, 2)
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grh2 = (grho (1, k, 1) + grho (1, k, 2) ) **2 + (grho (2, k, 1) &
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+ grho (2, k, 2) ) **2 + (grho (3, k, 1) + grho (3, k, 2) ) ** 2
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2003-01-20 05:58:50 +08:00
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call gcx_spin (rho (k, 1), rho (k, 2), grho2 (1), grho2 (2), &
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sx, v1xup, v1xdw, v2xup, v2xdw)
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call dgcxc_spin (rho (k, 1), rho (k, 2), grho (1, k, 1), &
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grho (1, k, 2), vrrxup, vrrxdw, vrsxup, vrsxdw, vssxup, vssxdw, &
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vrrcup, vrrcdw, vrscup, vrscdw, vssc, vrzcup, vrzcdw)
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2004-03-07 21:47:42 +08:00
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if (rh > epsr) then
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zeta = (rho (k, 1) - rho (k, 2) ) / rh
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call gcc_spin (rh, zeta, grh2, sc, v1cup, v1cdw, v2c)
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dvxc_rr (k, 1, 1) = e2 * (vrrxup + vrrcup + vrzcup * &
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(1.d0 - zeta) / rh)
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2004-03-07 21:47:42 +08:00
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dvxc_rr (k, 1, 2) = e2 * (vrrcup - vrzcup * (1.d0 + zeta) / rh)
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dvxc_rr (k, 2, 1) = e2 * (vrrcdw + vrzcdw * (1.d0 - zeta) / rh)
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2003-01-20 05:58:50 +08:00
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dvxc_rr (k, 2, 2) = e2 * (vrrxdw + vrrcdw - vrzcdw * &
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(1.d0 + zeta) / rh)
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2003-02-08 00:04:36 +08:00
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dvxc_s (k, 1, 1) = e2 * (v2xup + v2c)
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dvxc_s (k, 1, 2) = e2 * v2c
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dvxc_s (k, 2, 1) = e2 * v2c
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dvxc_s (k, 2, 2) = e2 * (v2xdw + v2c)
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else
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dvxc_rr (k, 1, 1) = 0.d0
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dvxc_rr (k, 1, 2) = 0.d0
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dvxc_rr (k, 2, 1) = 0.d0
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dvxc_rr (k, 2, 2) = 0.d0
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dvxc_s (k, 1, 1) = 0.d0
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dvxc_s (k, 1, 2) = 0.d0
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dvxc_s (k, 2, 1) = 0.d0
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dvxc_s (k, 2, 2) = 0.d0
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endif
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dvxc_sr (k, 1, 1) = e2 * (vrsxup + vrscup)
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dvxc_sr (k, 1, 2) = e2 * vrscup
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dvxc_sr (k, 2, 1) = e2 * vrscdw
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dvxc_sr (k, 2, 2) = e2 * (vrsxdw + vrscdw)
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dvxc_ss (k, 1, 1) = e2 * (vssxup + vssc)
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dvxc_ss (k, 1, 2) = e2 * vssc
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dvxc_ss (k, 2, 1) = e2 * vssc
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dvxc_ss (k, 2, 2) = e2 * (vssxdw + vssc)
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2003-01-20 05:58:50 +08:00
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endif
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enddo
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2003-02-08 00:04:36 +08:00
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if (nlcc_any) then
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do is = 1, nspin
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2006-07-08 04:16:45 +08:00
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rho(:,is) = rho(:,is) - fac * rho_core(:)
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rhog(:,is) = rhog(:,is) - fac * rhog_core(:)
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2003-01-20 05:58:50 +08:00
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enddo
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endif
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2004-03-07 21:47:42 +08:00
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2003-02-08 00:04:36 +08:00
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return
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2003-01-20 05:58:50 +08:00
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end subroutine setup_dgc
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