From 5a51ead3db78a4416291513a38385c143d1e03e3 Mon Sep 17 00:00:00 2001 From: fabrizio22 Date: Mon, 17 Jun 2019 16:23:21 +0200 Subject: [PATCH] minor fixes on rho signs --- CPV/src/exch_corr.f90 | 2 +- atomic/src/vxcgc.f90 | 10 ++++------ 2 files changed, 5 insertions(+), 7 deletions(-) diff --git a/CPV/src/exch_corr.f90 b/CPV/src/exch_corr.f90 index 221a565c5..c0ecacaf1 100644 --- a/CPV/src/exch_corr.f90 +++ b/CPV/src/exch_corr.f90 @@ -477,7 +477,7 @@ subroutine exch_corr_cp(nnr,nspin,grhor,rhor,etxc) v(k,1) = v(k,1) + e2 * (v1x(k,1) + v1c(k,1)) ! HERE h contains D(rho*Exc)/D(|grad rho|) / |grad rho| h(k, 1, 1) = e2 * (v2x(k,1) + v2c(k,1)) - etxc = etxc + e2 * (sx(k) + sc(k)) * SIGN( 1.d0, rhor(k,1) ) + etxc = etxc + e2 * (sx(k) + sc(k)) enddo ! else diff --git a/atomic/src/vxcgc.f90 b/atomic/src/vxcgc.f90 index a26956452..6ec666f39 100644 --- a/atomic/src/vxcgc.f90 +++ b/atomic/src/vxcgc.f90 @@ -90,7 +90,7 @@ subroutine vxcgc( ndm, mesh, nspin, r, r2, rho, rhoc, vgc, egc, & integer :: i, is, ierr real(DP) :: sx, sc, v2c, v1x, v2x, v1c ! - REAL(DP) :: grho_v(3,mesh,nspin), sign_v(mesh) + REAL(DP) :: grho_v(3,mesh,nspin) REAL(DP), ALLOCATABLE, DIMENSION(:) :: sx_v, sc_v, v2c_ud REAL(DP), ALLOCATABLE, DIMENSION(:,:) :: v1x_v, v2x_v, v1c_v, v2c_v ! @@ -172,13 +172,11 @@ subroutine vxcgc( ndm, mesh, nspin, r, r2, rho, rhoc, vgc, egc, & ! ! GGA case ! - sign_v = SIGN( 1.0_DP, rhoaux(:,1) ) - ! CALL xc_gcx( mesh, nspin, rhoaux, grho_v, sx_v, sc_v, v1x_v, v2x_v, v1c_v, v2c_v ) ! - egc(1:mesh) = ( sx_v + sc_v ) * sign_v - vgc(:,1) = ( v1x_v(:,1) + v1c_v(:,1) ) !* ABS(sign_v) - h(:,1) = ( v2x_v(:,1) + v2c_v(:,1) ) * grho(:,1)*r2(:) !*ABS(sign_v(:)) + egc(1:mesh) = sx_v + sc_v + vgc(:,1) = v1x_v(:,1) + v1c_v(:,1) + h(:,1) = ( v2x_v(:,1) + v2c_v(:,1) ) * grho(:,1)*r2(:) ! END IF !