more BGJ fixes

src/nwdft/scf_dft_cg/dft_roks_hessv.F

@@ -6,10 +6,16 @@ subroutine dft_roks_hessv( acc, g_x, g_ax )
 c     
 c     $Id$
 c
+      integer rtdb
       integer g_x, g_ax
       double precision acc
 c     
       integer gtype,grow,gcol,growp,gcolp
+c
+      integer scf_get_rtdb
+      external scf_get_rtdb
+c
+      rtdb = scf_get_rtdb()
 c     
 c     Check
 c     
@@ -30,7 +36,7 @@ subroutine dft_roks_hessv( acc, g_x, g_ax )
 c     
 c     Call internal routine
 c     
-      call dft_roks_hessv_xx( basis, geom, nbf, nmo,
+      call dft_roks_hessv_xx( rtdb, basis, geom, nbf, nmo,
      $     nclosed, nopen,
      $     pflg, g_movecs, oskel, 
      $     crohf_g_fcv, crohf_g_fpv, crohf_g_fcp,

src/nwdft/scf_dft_cg/dft_roks_hessv_2e.F

@@ -1,4 +1,4 @@
-      subroutine dft_roks_hessv_2e( basis, geom, nbf, nmo, nclosed,
+      subroutine dft_roks_hessv_2e(rtdb, basis, geom, nbf, nmo, nclosed,
      $                      nopen, g_movec, oskel, g_x, acc, g_ax )
 C     $Id$
       implicit none
@@ -12,7 +12,7 @@ subroutine dft_roks_hessv_2e( basis, geom, nbf, nmo, nclosed,
 c     
 c     Return the ROKS orbital 2e-Hessian vector product, g_ax = A * g_x
 c     
-      integer basis, geom       ! basis & geom handle
+      integer rtdb, basis, geom       ! basis & geom handle
       integer nbf, nclosed, nopen ! Basis size and occupation
       integer nmo               ! No. of linearly dependent MOs
       integer g_movec           ! MO coefficients
@@ -41,7 +41,7 @@ subroutine dft_roks_hessv_2e( basis, geom, nbf, nmo, nclosed,
       integer dims(3), chnk(3)
       integer alo(3), ahi(3), blo(3), bhi(3), clo(3), chi(3)
       integer g_dd, g_ff
-      integer rtdb, calc_type
+      integer calc_type
 c
       integer ga_create_atom_blocked
       external ga_create_atom_blocked

src/nwdft/scf_dft_cg/dft_roks_hessv_xx.F

@@ -1,4 +1,4 @@
-      subroutine dft_roks_hessv_xx( basis, geom, nbf, 
+      subroutine dft_roks_hessv_xx( rtdb, basis, geom, nbf, 
      $     nmo, nclosed, nopen, 
      $     pflg,
      $     g_movecs, oskel, g_fcv, g_fpv, g_fcp,
@@ -9,9 +9,9 @@ subroutine dft_roks_hessv_xx( basis, geom, nbf,
 #include "global.fh"
 #include "mafdecls.fh"
 #include "rtdb.fh"
-#include "bgj.fh"
+!#include "bgj.fh"
 c     
-      integer basis, geom
+      integer rtdb, basis, geom
       integer nbf, nmo, nclosed, nopen
       integer pflg
       integer g_movecs
@@ -33,7 +33,8 @@ subroutine dft_roks_hessv_xx( basis, geom, nbf,
      $        g_x, g_ax )
       endif
       if (pflg .gt. 1) then
-         call dft_roks_hessv_2e( basis, geom, nbf, nmo, nclosed, nopen,
+         call dft_roks_hessv_2e( rtdb, basis, geom, 
+     $        nbf, nmo, nclosed, nopen,
      $        g_movecs, oskel, g_x, acc, ! was min(1d-6,acc)
      $        g_ax )
       endif

src/nwdft/scf_dft_cg/dft_roks_search_precond.F

@@ -82,6 +82,11 @@ subroutine dft_roks_search_precond(rtdb, g_grad, g_work)
       endif
 c
       call ga_zero(g_work)      ! ESSENTIAL
+!
+! this is required to make rtdb available to dft_roks_hessv
+! without changing the function signature
+!
+      call scf_set_rtdb(rtdb)
 c     
 c     Attempt to solve the damned equations
 c

src/nwdft/scf_dft_cg/dft_uks_hessv.F

@@ -12,11 +12,17 @@ subroutine dft_uks_hessv(acc, g_x, g_ax)
 #include "global.fh"
 
 c     
+      integer rtdb
       double precision acc      ! [input] required accuracy of products
       integer g_x               ! [input] handle to input vectors
       integer g_ax              ! [input] handle to output products
 c
       integer gtype, vlen, nvec, nvecp, g_tmp
+c
+      integer scf_get_rtdb
+      external scf_get_rtdb
+c
+      rtdb = scf_get_rtdb()
 c
 c     Multiply a set of vectors by the level-shifted UHF hessian.
 c     

src/nwdft/scf_dft_cg/dft_uks_search_precond.F

@@ -93,6 +93,11 @@ subroutine dft_uks_search_precond(rtdb, g_grad, g_work)
 *      call uhf_precond(g_work, 0.0d0)
 c
       call ga_zero(g_work)      ! ESSENTIAL
+!
+! this is required to make rtdb available to dft_roks_hessv
+! without changing the function signature
+!
+      call scf_set_rtdb(rtdb)
 c     
 c     Attempt to solve the damned equations
 c