allow zora scf when called from cphf for hnd_hyperfine_zora #244

nwchemgit · Oct 6, 2020 · 82a9985 · 82a9985
1 parent 90ab479
commit 82a9985
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Showing 2 changed files with 13 additions and 3 deletions.
diff --git a/src/ddscf/rohf_fock.F b/src/ddscf/rohf_fock.F
@@ -67,7 +67,7 @@ subroutine rohf_fock(rtdb, geom, basis, nclosed, nopen, nmo,
 c     JEM DIM/QM
       integer g_vdim
       logical ldimqm
-
+      logical noskew_uhf
 c
 c     Initialise
 c     
@@ -149,7 +149,12 @@ subroutine rohf_fock(rtdb, geom, basis, nclosed, nopen, nmo,
       call ga_zero(g_hcore)
       call int_1e_ga(basis, basis, g_hcore, 'kinetic', oskel) ! kinetic
       if (do_zora .and. .not. (do_NonRel)) then
-        call errquit(' ZORA not available yet for SCF ',0,CAPMIS_ERR)
+c     is rohf() called from cphf_solve2 (say from hnd_hyperfine_zora)?
+c     hack: use 'cphf:skew' to check this condition
+         if (.not. rtdb_get(rtdb, 'cphf:skew', mt_log, 1,
+     $        noskew_uhf)) then
+            call errquit('ZORA not available yet for SCF ',0,CAPMIS_ERR)
+         endif
         call ga_dadd(1.d0,g_hcore,1.d0,g_zora_Kinetic(1),g_hcore) ! zora kinetic
       endif
       call int_1e_ga(basis, basis, g_hcore, 'potential', oskel) ! potential

diff --git a/src/ddscf/uhf.F b/src/ddscf/uhf.F
@@ -925,7 +925,12 @@ subroutine uhf_energy(rtdb, g_vecs, eone, etwo, enrep, ecosmo,
 c
       call int_1e_ga(basis, basis, g_a_hcore, 'kinetic', oskel)  ! kinetic
       if (do_zora .and. .not.(do_NonRel)) then
-        call errquit(' ZORA not available yet for SCF ',0,CAPMIS_ERR)
+c     is uhf() called from cphf_solve2 (say from hnd_hyperfine_zora)?
+c     hack: use 'cphf:skew' to check this condition
+         if (.not. rtdb_get(rtdb, 'cphf:skew', mt_log, 1,
+     $        noskew_uhf)) then
+            call errquit('ZORA not available yet for SCF ',0,CAPMIS_ERR)
+         endif
         call ga_dadd(1.d0,g_a_hcore,1.d0,g_zora_Kinetic(1),g_a_hcore) ! zora kinetic
       endif