From 3009ecb002f93ac5dfa2bb1e8c2bf959ce7b1947 Mon Sep 17 00:00:00 2001
From: Gregor Michalicek <g.michalicek@fz-juelich.de>
Date: Tue, 22 Oct 2019 14:40:39 +0200
Subject: [PATCH] Bugfix for hybrid functionals + LOs in hybrid/subvxc.F90

The factors in the l=0 component of the vr array were wrong for LOs.
---
 hybrid/subvxc.F90 | 10 ++++++----
 1 file changed, 6 insertions(+), 4 deletions(-)

diff --git a/hybrid/subvxc.F90 b/hybrid/subvxc.F90
index 2b79a0ca..2eafcf66 100644
--- a/hybrid/subvxc.F90
+++ b/hybrid/subvxc.F90
@@ -90,6 +90,11 @@ CONTAINS
 #endif
 
       CALL timestart("subvxc")
+
+      integ = 0.0
+      bas1 = 0.0
+      bas2 = 0.0
+
       vxc = 0
 
       ! Calculate radial functions
@@ -306,7 +311,7 @@ CONTAINS
                DO i = 1, atoms%jri(itype)
                   IF (l == 0) THEN
                      ! vr(i,0)= vrtot(i,0,itype)*sfp/rmsh(i,itype) -  vrcou(i,0,itype,jsp)
-                     vr(i, 0) = vx%mt(i, 0, itype, jsp)*sfp_const/atoms%rmsh(i, itype)
+                     vr(i, 0) = vx%mt(i, 0, itype, jsp) !*sfp_const/atoms%rmsh(i, itype)
                   ELSE ! vxc = vtot - vcoul
                      vr(i, l) = vx%mt(i, l, itype, jsp)                    !
                      ! vr(i,l)=  vrtot(i,l,itype)-vrcou(i,l,itype,jsp)
@@ -498,9 +503,6 @@ CONTAINS
             i = i + 1
             IF (hmat%l_real) THEN
                hmat%data_r(nn, n) = hmat%data_r(nn, n) - a_ex*REAL(vxc(i))
-               IF ((n <= 5) .AND. (nn <= 5)) THEN
-                  WRITE (1235, '(2i7,3f15.8)') n, nn, hmat%data_r(n, nn), hmat%data_r(nn, n), REAL(vxc(i))
-               END IF
             ELSE
                hmat%data_c(nn, n) = hmat%data_c(nn, n) - a_ex*vxc(i)
             ENDIF
-- 
2.24.1