allocate temporary gradients

efa283d7 · Matthias Redies · d1562780 · efa283d7
Commit efa283d7 authored Oct 05, 2018 by Matthias Redies
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vgen/vmt_xc.F90 vgen/vmt_xc.F90 +4 -1

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--- a/vgen/vmt_xc.F90
+++ b/vgen/vmt_xc.F90
@@ -81,7 +81,10 @@ CONTAINS

      nsp=(atoms%lmaxd+1+MOD(atoms%lmaxd+1,2))*(2*atoms%lmaxd+1)
      ALLOCATE(ch(nsp*atoms%jmtd,input%jspins))
-      IF (xcpot%needs_grad()) CALL xcpot%alloc_gradients(SIZE(ch,1),input%jspins,grad)
+      IF (xcpot%needs_grad()) THEN
+         CALL xcpot%alloc_gradients(SIZE(ch,1),input%jspins,grad)
+         CALL xcpot%alloc_gradients(SIZE(ch,1),input%jspins,tmp_grad)
+      ENDIF

      CALL init_mt_grid(nsp,input%jspins,atoms,sphhar,xcpot,sym)