property rtdb fixup

nwchemgit · May 7, 2021 · 241405d · 241405d
1 parent 3e87872
commit 241405d
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Showing 6 changed files with 10 additions and 8 deletions.
diff --git a/src/property/aor_get_giaoints.F b/src/property/aor_get_giaoints.F
@@ -270,7 +270,7 @@ subroutine aor_get_giaoints(rtdb,basis,geom, nspin, lifetime,
      &    call errquit('aor_giaoints: rtdb_put failed',1,RTDB_ERR)
       endif
 
-      call new_giao_2e(geom,basis,nbf,tol2e,
+      call new_giao_2e(rtdb, geom,basis,nbf,tol2e,
      &  g_dens, g_fock, xfac, npol)      
 
       do ispin = 1,npol

diff --git a/src/property/aoresponse_giao_rhs.F b/src/property/aoresponse_giao_rhs.F
@@ -410,7 +410,7 @@ subroutine aoresponse_giao_rhs (rtdb, basis, geom,
 c$$$        if (.not. rtdb_put(rtdb, 'fock_xc:calc_type', mt_int, 1, ifld))
 c$$$     $     call errquit('aorgiao: rtdb_put failed',0,RTDB_ERR)
 c$$$      endif
-c$$$      call new_giao_2e(geom, basis, nbf, tol2e, g_dens, g_fock, xfac)
+c$$$      call new_giao_2e(rtdb, geom, basis, nbf, tol2e, g_dens, g_fock, xfac)
 c$$$      if(use_theory.eq.'dft') then
 c$$$        ifld = 0
 c$$$        if (.not. rtdb_put(rtdb, 'fock_xc:calc_type', mt_int, 1, ifld))
@@ -437,8 +437,9 @@ subroutine aoresponse_giao_rhs (rtdb, basis, geom,
          if (.not. rtdb_put(rtdb, 'fock_xc:calc_type', mt_int, 1, ifld))
      $      call errquit('aor_giao: rtdb_put failed',0,RTDB_ERR)
       endif
-c     call new_giao_2e(geom, basis, nbf, tol2e, g_dens, g_fock, xfac)
-      call new_giao_2e(geom, basis, nbf, tol2e, g_dens, g_fock, xfac, 1) ! FA restrict calc
+c     call new_giao_2e(rtdb, geom, basis, nbf, tol2e, g_dens, g_fock, xfac)
+      call new_giao_2e(rtdb, geom, basis, nbf, tol2e, 
+     &                 g_dens, g_fock, xfac, 1) ! FA restrict calc
       if(use_theory.eq.'dft') then
          ifld = 0
          if (.not. rtdb_put(rtdb, 'fock_xc:calc_type', mt_int, 1, ifld))

diff --git a/src/property/giao_b1_movecs_tools.F b/src/property/giao_b1_movecs_tools.F
@@ -62,7 +62,7 @@ subroutine update_rhs_fock2e(
      $      call errquit('giao_b1: rtdb_put failed',0,RTDB_ERR)
       endif
 
-       call new_giao_2e(geom,basis,nbf,tol2e,
+       call new_giao_2e(rtdb, geom,basis,nbf,tol2e,
      &                  g_dens, !  in: e-denstiy 
      &                  g_fock, ! out: fock matrix
      &                  xfac,

diff --git a/src/property/hnd_giaox.F b/src/property/hnd_giaox.F
@@ -440,7 +440,8 @@ subroutine hnd_giaox(rtdb,basis,geom)
      &   write(*,*) '---- g_rhs-BEF-new_giao_2e -------- END'
        endif
 
-      call new_giao_2e(geom,basis,nbf,tol2e,g_dens,g_fock,xfac,npol)
+      call new_giao_2e(rtdb, geom,basis,nbf,tol2e,
+     &                 g_dens,g_fock,xfac,npol)
 c
       if(use_theory.eq.'dft') then
          ifld = 0

diff --git a/src/property/hnd_giaox_zora.F b/src/property/hnd_giaox_zora.F
@@ -528,7 +528,7 @@ subroutine hnd_giaox_zora(rtdb,basis,geom)
      &                 npol)
 c +++++ Test: getting Coulomb and Exchange contrib separate --- END
       else  ! default
-       call new_giao_2e(geom,basis,nbf,tol2e,
+       call new_giao_2e(rtdb, geom,basis,nbf,tol2e,
      &                 g_dens, !  in: e-denstiy 
      &                 g_fock, ! out: fock matrix
      &                 xfac,

diff --git a/src/property/hnd_gshift_zora.F b/src/property/hnd_gshift_zora.F
@@ -531,7 +531,7 @@ subroutine hnd_gshift_zora(rtdb,basis,geom)
      &                 npol)
 c +++++ Test: getting Coulomb and Exchange contrib separate --- END
       else
-       call new_giao_2e(geom,basis,nbf,tol2e,
+       call new_giao_2e(rtdb, geom,basis,nbf,tol2e,
      &                 g_dens, !  in: e-denstiy 
      &                 g_fock, ! out: fock matrix
      &                 xfac,