diff --git a/src/ccsd/ccsd_driver.F b/src/ccsd/ccsd_driver.F index 4d5aa53893..99e12b9df3 100644 --- a/src/ccsd/ccsd_driver.F +++ b/src/ccsd/ccsd_driver.F @@ -1,6 +1,6 @@ subroutine ccsd_driver( rtdb, geom, basis, movecs_in, $ oconverged) -C $Id: ccsd_driver.F,v 2.32 2000-10-26 19:22:45 edo Exp $ +C $Id: ccsd_driver.F,v 2.33 2000-10-30 21:37:50 windus Exp $ implicit none #include "mafdecls.fh" #include "global.fh" @@ -440,7 +440,7 @@ c integer g_EPair, Alo, Ahi, Ijlo, Ijhi, ld, $ idum2, idum3, idum4, idum5, idum6 double precision a(Alo:Alo+ld-1,ijlo:ijhi), EMP2 - integer i, j + integer j do j=ijlo,ijhi emp2 = emp2 + a(alo,J) enddo diff --git a/src/ddscf/riscf_fock.F b/src/ddscf/riscf_fock.F index f1d600803b..0ebc42cc32 100644 --- a/src/ddscf/riscf_fock.F +++ b/src/ddscf/riscf_fock.F @@ -1,6 +1,6 @@ subroutine riscf_fock_2e(geom1, ao_basis, ri_basis, nfock, $ fcoul, fexch, tol2e1, oskeleton, g_dens, g_fock) -C$Id: riscf_fock.F,v 1.12 2000-10-23 15:51:39 windus Exp $ +C$Id: riscf_fock.F,v 1.13 2000-10-30 21:37:51 windus Exp $ C calculate the coulomb and exchange contribution to the Fock matrix C from the density matrix and the transformed three-center ERIs @@ -32,11 +32,13 @@ C g_three can be GA or DA handle !!! integer Nff, nsh, lsq, lhalf, npair, n_t, nt, nocc, in, il, $ l_indx, k_indx, l_three, k_three, l_sthree, k_sthree, $ ifirst, ifirst1, ifirst2, ilast, ilast1, ilast2, ifk, mxbf, - $ mxints, nloop, nrest, nproc, nt_dim, req, ic, - $ g_three_io, first_t, last_t, num_t, istat, iarray, iarray2, - $ g_three_sq, next_t + $ mxints, nloop, nrest, nproc, nt_dim, ic, last_t, g_three_sq +#ifdef RISCF_USE_DRA + integer req, g_three_io, first_t, num_t, istat, iarray, + $ iarray2, next_t dimension g_three_io(2), req(2) +#endif double precision mone, zero, one, sq2, W, factor diff --git a/src/ddscf/riscf_init.F b/src/ddscf/riscf_init.F index 76cb80d2e9..9c75c17877 100644 --- a/src/ddscf/riscf_init.F +++ b/src/ddscf/riscf_init.F @@ -1,6 +1,6 @@ logical function riscf_init (rtdb, geom, ao_basis, ri_basis, $ tol2e) -C$Id: riscf_init.F,v 1.14 2000-02-04 20:06:53 mg201 Exp $ +C$Id: riscf_init.F,v 1.15 2000-10-30 21:37:51 windus Exp $ C calculate three center ERIs, transform them with V**(-1/2) C (V-approximation: V(i,j)=(i|j)) @@ -35,11 +35,14 @@ C integer k_T_tmp, l_T_tmp, k_V_row, l_V_row, nsh, nsh_F, npair, $ nsqhalf, nbf, Nff, lbuf, l_buf, k_buf, l_scr, k_scr, lscr, - $ max_bf_ao, max_bf_ri, g_three, istat, nstore + $ max_bf_ao, max_bf_ri, g_three, nstore C g_three is either GA or DA handle for transformed integrals C (depending on odisk) +#ifdef RISCF_USE_DRA + integer istat character*64 filename +#endif C logical int_normalize external int_normalize diff --git a/src/ddscf/riscf_tidy.F b/src/ddscf/riscf_tidy.F index d68397b3f1..0fb6c6eb9a 100644 --- a/src/ddscf/riscf_tidy.F +++ b/src/ddscf/riscf_tidy.F @@ -1,5 +1,5 @@ subroutine riscf_tidy ( geom, basis, riscf_basis ) -C$Id: riscf_tidy.F,v 1.5 1996-10-03 23:54:46 vg038 Exp $ +C$Id: riscf_tidy.F,v 1.6 2000-10-30 21:37:51 windus Exp $ implicit none #include "geom.fh" @@ -15,7 +15,9 @@ c and destroys basis and geometry (and DAs) c integer geom, basis, riscf_basis +#ifdef RISCF_USE_DRA integer istat +#endif logical status, riscf_del_3c_ints status = riscf_del_3c_ints(-1) diff --git a/src/ddscf/riscf_trans.F b/src/ddscf/riscf_trans.F index 63682b3341..ab1da927a9 100644 --- a/src/ddscf/riscf_trans.F +++ b/src/ddscf/riscf_trans.F @@ -2,7 +2,7 @@ $ bfsquare, npair, ri_basis, nsh_F, Nff, max_bf_ri, g_Vsqrt, $ tol2e, g_indx, V_row, T_tmp, buf, lbuf, scr, lscr, odisk) -C$Id: riscf_trans.F,v 1.6 1999-06-16 00:10:14 d3e129 Exp $ +C$Id: riscf_trans.F,v 1.7 2000-10-30 21:37:51 windus Exp $ implicit none #include "mafdecls.fh" @@ -29,8 +29,11 @@ C$Id: riscf_trans.F,v 1.6 1999-06-16 00:10:14 d3e129 Exp $ integer icount, i, j, ifirst, ilast, jfirst, jlast, nfi, nfj, nfs, $ ij, nij, next, indx, nproc, ic, is, nsqhalf, ndone, g_tmp, - $ req, ! request handle for dra - $ mycount, istat + $ mycount + +#ifdef RISCF_USE_DRA + integer istat, req +#endif logical status, IeqJ diff --git a/src/rtdb/rtdb_seq.c b/src/rtdb/rtdb_seq.c index c5a169980a..b70b3f4a3a 100644 --- a/src/rtdb/rtdb_seq.c +++ b/src/rtdb/rtdb_seq.c @@ -1,4 +1,4 @@ -/*$Id: rtdb_seq.c,v 1.13 1999-11-13 03:04:57 bjohnson Exp $*/ +/*$Id: rtdb_seq.c,v 1.14 2000-10-30 21:37:52 windus Exp $*/ #include #include #include @@ -428,7 +428,11 @@ int rtdb_seq_first(const int handle, const int namelen, char *name) hdbm db; #endif int status; - DBT key, value; + DBT key; + +#ifdef USE_DB + DBT value; +#endif if (!check_handle(handle)) { (void) fprintf(stderr, "rdtb_first: handle (%d) is invalid\n", handle); @@ -492,9 +496,13 @@ int rtdb_seq_delete(const int handle, const char *name) hdbm db = rtdb[handle].db; #endif DBT key, info_key; - int flags = 0, status; + int status; char info_buf[256]; +#ifdef USE_DB + int flags = 0; +#endif + if (!check_handle(handle)) { (void) fprintf(stderr, "rdtb_delete: handle (%d) is invalid\n", handle); return 0; @@ -552,7 +560,11 @@ int rtdb_seq_next(const int handle, const int namelen, char *name) hdbm db = rtdb[handle].db; #endif int status; - DBT key, value; + DBT key; + +#ifdef USE_DB + DBT value; +#endif if (!check_handle(handle)) { (void) fprintf(stderr, "rdtb_close: handle (%d) is invalid\n", handle); diff --git a/src/selci/couple.c b/src/selci/couple.c index 6303d85f92..a68da33550 100644 --- a/src/selci/couple.c +++ b/src/selci/couple.c @@ -1,5 +1,5 @@ /* - $Id: couple.c,v 1.8 1999-11-13 03:09:06 bjohnson Exp $ + $Id: couple.c,v 1.9 2000-10-30 21:37:52 windus Exp $ */ #include @@ -321,7 +321,12 @@ static void MakeAxialDistances(int ns, int f[nsmax+1][nfmax+1], g[j][i] = sqrt(1-p[j][i]^2) */ { - int i, j, k, jb, test; + int i, j, k, jb; + +#ifdef DEBUG + int test; +#endif + for (i=1; i<=nf; i++) { for (j=1; j