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Cleanup. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5791 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2009-08-01 14:52:34 +00:00
parent f1918a978f
commit f3cd434235
4 changed files with 6 additions and 6 deletions
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2
PH/addnlcc.f90
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@ -93,7 +93,7 @@ subroutine addnlcc (imode0, drhoscf, npe)
if ( dft_is_gradient() ) & if ( dft_is_gradient() ) &
call dgradcorr (rho%of_r, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, & call dgradcorr (rho%of_r, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, &
drhoscf (1, 1, ipert), nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, & drhoscf (1, 1, ipert), nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, &
nspin, nspin_gga, nl, ngm, g, alat, omega, dvaux) nspin, nspin_gga, nl, ngm, g, alat, dvaux)
do is = 1, nspin_lsda do is = 1, nspin_lsda
call DAXPY (nrxx, - fac, rho_core, 1, rho%of_r(1, is), 1) call DAXPY (nrxx, - fac, rho_core, 1, rho%of_r(1, is), 1)
call DAXPY (2 * nrxx, - fac, drhoc, 1, drhoscf (1, is, ipert), 1) call DAXPY (2 * nrxx, - fac, drhoc, 1, drhoscf (1, is, ipert), 1)

2
PH/addnlcc_zstar_eu_us.f90
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@ -82,7 +82,7 @@ SUBROUTINE addnlcc_zstar_eu_us( drhoscf )
IF ( dft_is_gradient() ) & IF ( dft_is_gradient() ) &
CALL dgradcorr (rho%of_r, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, & CALL dgradcorr (rho%of_r, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, &
xq, drhoscf (1, 1, ipert), nr1, nr2, nr3, nrx1, nrx2, & xq, drhoscf (1, 1, ipert), nr1, nr2, nr3, nrx1, nrx2, &
nrx3, nrxx, nspin, nspin_gga, nl, ngm, g, alat, omega, dvaux) nrx3, nrxx, nspin, nspin_gga, nl, ngm, g, alat, dvaux)
DO is = 1, nspin_lsda DO is = 1, nspin_lsda
rho%of_r(:,is) = rho%of_r(:,is) - fac * rho_core rho%of_r(:,is) = rho%of_r(:,is) - fac * rho_core

4
PH/dgradcorr.f90
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@ -9,7 +9,7 @@
!-------------------------------------------------------------------- !--------------------------------------------------------------------
subroutine dgradcorr (rho, grho, dvxc_rr, dvxc_sr, dvxc_ss, & subroutine dgradcorr (rho, grho, dvxc_rr, dvxc_sr, dvxc_ss, &
dvxc_s, xq, drho, nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, nspin, & dvxc_s, xq, drho, nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, nspin, &
nspin0, nl, ngm, g, alat, omega, dvxc) nspin0, nl, ngm, g, alat, dvxc)
! =================== ! ===================
!-------------------------------------------------------------------- !--------------------------------------------------------------------
! Add Gradient Correction contribution to dvxc ! Add Gradient Correction contribution to dvxc
@ -28,7 +28,7 @@ subroutine dgradcorr (rho, grho, dvxc_rr, dvxc_sr, dvxc_ss, &
real(DP) :: rho (nrxx, nspin), grho (3, nrxx, nspin0), & real(DP) :: rho (nrxx, nspin), grho (3, nrxx, nspin0), &
dvxc_rr(nrxx, nspin0, nspin0), dvxc_sr (nrxx, nspin0, nspin0), & dvxc_rr(nrxx, nspin0, nspin0), dvxc_sr (nrxx, nspin0, nspin0), &
dvxc_ss (nrxx,nspin0, nspin0), dvxc_s (nrxx, nspin0, nspin0),& dvxc_ss (nrxx,nspin0, nspin0), dvxc_s (nrxx, nspin0, nspin0),&
g (3, ngm), xq(3), alat, omega g (3, ngm), xq(3), alat
complex(DP) :: drho (nrxx, nspin), dvxc (nrxx, nspin) complex(DP) :: drho (nrxx, nspin), dvxc (nrxx, nspin)
real(DP), parameter :: epsr = 1.0d-6, epsg = 1.0d-10 real(DP), parameter :: epsr = 1.0d-6, epsg = 1.0d-10

4
PH/dv_of_drho.f90
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@ -18,7 +18,7 @@ subroutine dv_of_drho (mode, dvscf, flag)
USE constants, ONLY : e2, fpi USE constants, ONLY : e2, fpi
USE gvect, ONLY : nrxx, nr1, nr2, nr3, nrx1, nrx2, nrx3, & USE gvect, ONLY : nrxx, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nl, ngm, g nl, ngm, g
USE cell_base, ONLY : alat, omega, tpiba2 USE cell_base, ONLY : alat, tpiba2
USE lsda_mod, ONLY : nspin USE lsda_mod, ONLY : nspin
USE noncollin_module, ONLY : nspin_gga, nspin_lsda USE noncollin_module, ONLY : nspin_gga, nspin_lsda
USE funct, ONLY : dft_is_gradient USE funct, ONLY : dft_is_gradient
@ -87,7 +87,7 @@ subroutine dv_of_drho (mode, dvscf, flag)
if ( dft_is_gradient() ) call dgradcorr & if ( dft_is_gradient() ) call dgradcorr &
(rho%of_r, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, & (rho%of_r, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, &
dvscf, nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, nspin, nspin_gga, & dvscf, nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, nspin, nspin_gga, &
nl, ngm, g, alat, omega, dvaux) nl, ngm, g, alat, dvaux)
if (nlcc_any.and.flag) then if (nlcc_any.and.flag) then
do is = 1, nspin_lsda do is = 1, nspin_lsda
rho%of_r(:, is) = rho%of_r(:, is) - fac * rho_core (:) rho%of_r(:, is) = rho%of_r(:, is) - fac * rho_core (:)