diff --git a/src/etrans/et_fock.F b/src/etrans/et_fock.F index 78e6cf9f5de..7a32e6bebc3 100644 --- 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 index c5cec9d3f98..e722d94616d 100644 --- 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 index 62d3444362f..1381a7e9a89 100644 --- 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 index 546c5ab50a2..0e45131c338 100644 --- 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 index cccfa7b636f..79d6af7b333 100644 --- 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 index 539467a1314..ecc1f2da0e7 100644 --- 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 index 1e1d95e83b5..aea628867bd 100644 --- 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