fix more BGJ crap

nwchemgit · May 7, 2021 · 168a31c · 168a31c
1 parent 241405d
commit 168a31c
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Showing 7 changed files with 21 additions and 19 deletions.
diff --git a/src/etrans/et_fock.F b/src/etrans/et_fock.F
@@ -115,7 +115,7 @@ subroutine et_fock(rtdb,geom,basis,
 c Call fock_2e to get symmetrized fock matrices
 c ---------------------------------------------
 c
-      call fock_2e( geom, basis, 4, jfac, kfac,
+      call fock_2e( rtdb, geom, basis, 4, jfac, kfac,
      $     tol2e, .false., g_dens, g_fock, .false.)
 c
 c --------------------------------------------
@@ -177,7 +177,7 @@ subroutine et_fock(rtdb,geom,basis,
 c Call fock_2e then get ANTI-symmetrized fock matrices
 c --------------------------------------------------
 c
-      call fock_2e( geom, basis, 2, jfac, kfac,
+      call fock_2e( rtdb, geom, basis, 2, jfac, kfac,
      $     tol2e, .false., g_dens, g_fock, .true.)
 c
       do i = 1,2

diff --git a/src/mcscf/mcscf_b.F b/src/mcscf/mcscf_b.F
@@ -139,13 +139,14 @@ subroutine mcscf_b( geom, basis, nbf, nclosed, nact, orbsym,
 c
 c  B matrix - AO integral contributions
 c
-      subroutine mcscf_b_ao( geom, basis, nbf, nclosed, nact,
+      subroutine mcscf_b_ao( rtdb, geom, basis, nbf, nclosed, nact,
      $                       oskel, tol2e, dm1, g_vecs0, g_t,
      $                       g_b )
       implicit none
 #include "errquit.fh"
 #include "mafdecls.fh"
 #include "global.fh"
+      integer rtdb
       integer geom
       integer basis
       integer nbf
@@ -249,7 +250,7 @@ subroutine mcscf_b_ao( geom, basis, nbf, nclosed, nact,
       iv_dens(2) = g_d2
       iv_fock(1) = g_f1
       iv_fock(2) = g_f2
-      call fock_2e( geom, basis, nfock, jfac, kfac, tol2e, oskel,
+      call fock_2e(rtdb, geom, basis, nfock, jfac, kfac, tol2e, oskel,
      $              iv_dens, iv_fock, .false. )
       if (oskel) then
         call sym_symmetrize(geom, basis, .false., g_f1)
@@ -571,14 +572,15 @@ subroutine mcscf_K_trace_a( nbf, nclosed, nact, v, x, dm2,
 c   Requires a Fock build.
 c
 c
-      subroutine mcscf_b_trf_ifock( geom, basis, nbf, nclosed, nact,
+      subroutine mcscf_b_trf_ifock( rtdb, geom, basis,
+     $                              nbf, nclosed, nact,
      $                              oskel, tol2e, g_vecs0, g_ifock,
      $                              g_u, odelta_core, g_ifock_new )
       implicit none
 #include "errquit.fh"
 #include "mafdecls.fh"
 #include "global.fh"      
-      integer geom, basis                              ! [input]  Handles
+      integer rtdb, geom, basis                        ! [input]  Handles
       integer nbf, nclosed, nact                       ! [input]  Orbital parameters
       logical oskel                                    ! [input]  Symmetry toggle
       double precision tol2e                           ! [input]  AO integral tolerance
@@ -647,7 +649,7 @@ subroutine mcscf_b_trf_ifock( geom, basis, nbf, nclosed, nact,
         call ga_zero(g_f1)
         iv_dens(1) = g_d1
         iv_fock(1) = g_f1
-        call fock_2e( geom, basis, nfock, jfac, kfac, tol2e, oskel,
+        call fock_2e(rtdb, geom, basis, nfock, jfac, kfac, tol2e, oskel,
      $                iv_dens, iv_fock, .false. )
         if (oskel) call sym_symmetrize(geom, basis, .false., g_f1)
 c     

diff --git a/src/mcscf/mcscf_etr.F b/src/mcscf/mcscf_etr.F
@@ -3,7 +3,7 @@
 c  This follows closely "mcscf_fock"
 c
 c
-       subroutine mcscf_etrace( geom, basis, nbf, nclosed, nact,
+       subroutine mcscf_etrace( rtdb, geom, basis, nbf, nclosed, nact,
      $                          oact, oskel, tol2e, dm1, dm2,
      $                          g_movecs, g_coul, eone, etwo, ecore )
 *
@@ -18,7 +18,7 @@ subroutine mcscf_etrace( geom, basis, nbf, nclosed, nact,
 #include "bas.fh"
 #include "util.fh"
 #include "geom.fh"
-       integer geom, basis                            ! [input] Geometry and basis handles
+       integer rtdb, geom, basis                      ! [input] Geometry and basis handles
        integer nbf                                    ! [input] Number of basis functions
        integer nclosed                                ! [input] Number of closed shells
        integer nact                                   ! [input] Number of open shells
@@ -71,7 +71,7 @@ subroutine mcscf_etrace( geom, basis, nbf, nclosed, nact,
 c
        iv_dens(1) = g_cdens
        iv_fock(1) = g_ifock
-       call fock_2e( geom, basis, nset, jfac, kfac, tol2e, oskel,
+       call fock_2e(rtdb, geom, basis, nset, jfac, kfac, tol2e, oskel,
      $               iv_dens, iv_fock, .false. )
 c
 c  Symmetrize Fock AO components
@@ -195,7 +195,7 @@ subroutine mcscf_etrace( geom, basis, nbf, nclosed, nact,
 c$$$c
 c$$$       iv_dens(1) = g_cdens
 c$$$       iv_fock(1) = g_ifock
-c$$$       call fock_2e( geom, basis, nset, jfac, kfac, tol2e, oskel,
+c$$$       call fock_2e(rtdb, geom, basis, nset, jfac, kfac, tol2e, oskel,
 c$$$     $               iv_dens, iv_fock, .false. )
 c$$$c
 c$$$c  Symmetrize Fock AO components

diff --git a/src/mcscf/mcscf_fcore.F b/src/mcscf/mcscf_fcore.F
@@ -132,7 +132,7 @@ subroutine mcscf_fcore01( nbf, nclosed, nact, t, u, fact,
 c  (see mcscf_fock)
 c
 c
-       subroutine mcscf_ifock( geom, basis, nbf, nclosed, nact,
+       subroutine mcscf_ifock( rtdb, geom, basis, nbf, nclosed, nact,
      $                         oskel, tol2e, g_movecs, eone, etwo,
      $                         ecore, g_ifock )
        implicit none
@@ -144,7 +144,7 @@ subroutine mcscf_ifock( geom, basis, nbf, nclosed, nact,
 #include "bas.fh"
 #include "util.fh"
 #include "geom.fh"
-       integer geom, basis                            ! [input] Geometry and basis handles
+       integer rtdb, geom, basis                      ! [input] Geometry and basis handles
        integer nbf                                    ! [input] Number of basis functions
        integer nclosed                                ! [input] Number of closed shells
        integer nact                                   ! [input] Number of open shells
@@ -187,7 +187,7 @@ subroutine mcscf_ifock( geom, basis, nbf, nclosed, nact,
        call ga_zero(g_tmp)
        iv_dens(1) = g_cdens
        iv_fock(1) = g_tmp
-       call fock_2e( geom, basis, nset, jfac, kfac, tol2e, oskel,
+       call fock_2e(rtdb, geom, basis, nset, jfac, kfac, tol2e, oskel,
      $               iv_dens, iv_fock, .false. )
 c
 c  Symmetrize Fock AO components

diff --git a/src/mcscf/mcscf_fock.F b/src/mcscf/mcscf_fock.F
@@ -6,7 +6,7 @@
 c     inactive, active and generalized
 c     
 c     
-      subroutine mcscf_fock( geom, basis, nbf, nclosed, nact,
+      subroutine mcscf_fock( rtdb, geom, basis, nbf, nclosed, nact,
      $     oskel, tol2e, dm1, dm2, g_movecs,
      $     g_coul, eone, etwo, ecore,
      $     g_ifock, g_afock, g_gfock )
@@ -50,7 +50,7 @@ subroutine mcscf_fock( geom, basis, nbf, nclosed, nact,
 c          above. However, it seems to match the subject matter best of
 c          whatever I could find. HvD)
 c     
-      integer geom, basis       ! [input] Geometry and basis handles
+      integer rtdb, geom, basis ! [input] Geometry and basis handles
       integer nbf               ! [input] Number of basis functions
       integer nclosed           ! [input] Number of closed shells
       integer nact              ! [input] Number of open shells
@@ -110,7 +110,7 @@ subroutine mcscf_fock( geom, basis, nbf, nclosed, nact,
       iv_dens(2) = g_adens
       iv_fock(1) = g_tmp2
       iv_fock(2) = g_tmp3
-      call fock_2e( geom, basis, nset, jfac, kfac, tol2e, oskel,
+      call fock_2e(rtdb, geom, basis, nset, jfac, kfac, tol2e, oskel,
      $     iv_dens, iv_fock, .false. )
 c     
 c     

diff --git a/src/mcscf/mcscf_ohvao.F b/src/mcscf/mcscf_ohvao.F
@@ -214,7 +214,7 @@ subroutine mcscf_hessv_2e_ao( geom, basis, nbf, nclosed, nact,
        iv_fock(4) = g_f4
        iv_fock(5) = g_f5
        iv_fock(6) = g_f6
-       call fock_2e( geom, basis, nn, jfac, kfac, tol2e, oskel,
+       call fock_2e(rtdb, geom, basis, nn, jfac, kfac, tol2e, oskel,
      $               iv_dens, iv_fock, .false. )
 c
 c  Symmetrize AO Fock matrices

diff --git a/src/nwdft/scf_dft_cg/dft_roks_hessv_2e.F b/src/nwdft/scf_dft_cg/dft_roks_hessv_2e.F
@@ -252,7 +252,7 @@ subroutine dft_roks_hessv_2e( basis, geom, nbf, nmo, nclosed,
 c
       if(util_print('dft timings', print_high))
      &      time1_2e=util_cpusec()   ! start 2e build time
-      call fock_2e( geom, basis, nfock, jfac, kfac,
+      call fock_2e(rtdb, geom, basis, nfock, jfac, kfac,
      $     tol2e, oskel, iv_dens, iv_fock,.false.)
       if(util_print('dft timings', print_high))
      &      time2_2e=util_cpusec()   ! end 2e build time