From 794d1cb3653bec6e285acdfbeadc458584cb8207 Mon Sep 17 00:00:00 2001 From: Ricky Kendall Date: Wed, 14 Jul 1999 00:29:13 +0000 Subject: [PATCH] changes for semi-automatic dimesioning of nwchem --- src/NWints/api/cando_sp.F | 8 +- src/NWints/api/exact_mem.F | 12 ++- src/NWints/api/exactd_mem.F | 5 +- src/NWints/api/int_1cg.F | 3 +- src/NWints/api/int_1e3ov.F | 3 +- src/NWints/api/int_2e2c.F | 3 +- src/NWints/api/int_2e3c.F | 3 +- src/NWints/api/int_2e4c.F | 3 +- src/NWints/api/int_chk_sh.F | 3 +- src/NWints/api/int_func_c.F | 6 +- src/NWints/api/int_hf1sp.F | 4 +- src/NWints/api/int_init.F | 3 +- src/NWints/api/int_l1e3ov.F | 3 +- src/NWints/api/int_l1eall.F | 3 +- src/NWints/api/int_l1eh1.F | 3 +- src/NWints/api/int_l1eke.F | 3 +- src/NWints/api/int_l1eov.F | 3 +- src/NWints/api/int_l1epe.F | 3 +- src/NWints/api/int_l2e2c.F | 3 +- src/NWints/api/int_l2e3c.F | 3 +- src/NWints/api/int_l2e4c.F | 3 +- src/NWints/api/int_lgen1e.F | 3 +- src/NWints/api/int_mpole.F | 3 +- src/NWints/api/int_mpolel.F | 3 +- src/NWints/api/int_nbf.fh | 4 +- src/NWints/api/int_nint.F | 6 +- src/NWints/api/int_pgen1e.F | 3 +- src/NWints/api/int_projpole.F | 3 +- src/NWints/api/intb_2e4c.F | 4 +- src/NWints/api/intb_init4c.F | 3 +- src/NWints/api/intbd_2e4c.F | 4 +- src/NWints/api/intd_1e3ov.F | 3 +- src/NWints/api/intd_1eh1.F | 4 +- src/NWints/api/intd_1eke.F | 3 +- src/NWints/api/intd_1eov.F | 3 +- src/NWints/api/intd_2e2c.F | 3 +- src/NWints/api/intd_2e3c.F | 3 +- src/NWints/api/intd_2e4c.F | 4 +- src/NWints/api/intd_init.F | 3 +- src/NWints/api/intd_mpolel.F | 3 +- src/NWints/api/intdd_1eh1.F | 4 +- src/NWints/api/intdd_1eov.F | 3 +- src/NWints/api/intdd_2e2c.F | 3 +- src/NWints/api/intdd_2e3c.F | 3 +- src/NWints/api/intdd_2e4c.F | 3 +- src/NWints/api/intdd_init.F | 3 +- src/NWints/api/intp_1e1cpe.F | 3 +- src/NWints/api/intp_1eke.F | 3 +- src/NWints/api/intp_1eov.F | 3 +- src/NWints/api/intp_1epe.F | 3 +- src/NWints/api/intp_2e2c.F | 3 +- src/NWints/api/intp_2e3c.F | 3 +- src/NWints/api/intp_2e3ct.F | 3 +- src/NWints/api/intp_mpole.F | 3 +- src/NWints/api/intp_mpolel.F | 3 +- src/NWints/api/intp_txyz.F | 3 +- src/NWints/api/intpd_1e1cpe.F | 3 +- src/NWints/api/intpd_1eke.F | 3 +- src/NWints/api/intpd_1eov.F | 3 +- src/NWints/api/intpd_1epe.F | 3 +- src/NWints/api/intpd_2e2c.F | 3 +- src/NWints/api/intpd_2e3c.F | 3 +- src/NWints/api/intpd_2e3ct.F | 3 +- src/NWints/api/intpd_mpolel.F | 3 +- src/NWints/api/intso_1e.F | 3 +- src/NWints/auxil/int_norm.F | 3 +- src/NWints/auxil/int_norm_2c.F | 3 +- src/NWints/ecp/int_ecp.F | 4 +- src/NWints/hondo/hnd_dd1emem.F | 3 +- src/NWints/ints_sp/genr70.F | 3 +- src/NWints/texas/texas_face.F | 7 +- src/atomscf/atomz.fh | 4 +- src/atomscf/atscf_ecp.F | 3 +- src/basis/bas_blas.F | 8 +- src/basis/bas_blasP.F | 10 ++- src/basis/bas_checksum.F | 3 +- src/basis/bas_input.F | 12 ++- src/basis/bas_staticP.fh | 18 ++-- src/basis/basis.F | 63 ++++++++++++- src/basis/basisP.F | 18 +++- src/basis/libcheck.F | 5 +- src/ddscf/ao_replicated.F | 9 +- src/ddscf/fock_2e_a.F | 7 +- src/ddscf/fock_2e_task.F | 5 +- src/ddscf/localize.F | 24 +++-- src/develop/kgdtest.F | 3 +- src/develop/rak20.F | 12 ++- src/develop/rak23.F | 1 + src/develop/rak25.F | 3 +- src/develop/rak26.F | 3 +- src/develop/rak27.F | 3 +- src/develop/rak30.F | 1 + src/develop/raktest.F | 9 +- src/driver/coptopt.fh | 2 +- src/driver/driver_input.F | 1 + src/driver/opt_drv.F | 28 +++++- src/geom/geom.F | 84 +++++++++++++++-- src/geom/geomP.fh | 6 +- src/geom/geom_1d.F | 3 +- src/geom/geom_2d.F | 3 +- src/geom/geom_3d.F | 3 +- src/geom/geom_checksum.F | 3 +- src/geom/geom_hnd.F | 52 +++++++---- src/geom/geom_input.F | 72 +++++++++------ src/geom/geom_input2.F | 9 ++ src/geom/geom_numcore.F | 3 +- src/geom/geom_print_ecce.F | 3 +- src/gradients/grad_force.F | 4 +- src/hessian/analytic/nucdd_cont.F | 3 +- src/hessian/rhf_hessian.F | 144 ++++++++++++++++++++---------- src/nwchem.nw | 79 ++++++++++------ src/nwdft/include/cdft.fh | 5 +- src/property/prp.F | 125 +++++++++++++++++--------- src/rtdb/rtdb_f2c.c | 7 +- src/stepper/stpr_walk.F | 7 +- src/symmetry/sym_ap_cart.F | 3 +- src/symmetry/sym_apply_op.F | 3 +- src/symmetry/sym_cent_map.F | 3 +- src/symmetry/sym_g_sym.F | 7 +- src/symmetry/sym_geom_prj.F | 3 +- src/symmetry/sym_get_cart.F | 3 +- src/symmetry/sym_grp_name.F | 3 +- src/symmetry/sym_inv_op.F | 4 +- src/symmetry/sym_num_ops.F | 3 +- src/symmetry/sym_nwc.F | 7 +- src/symmetry/sym_ops_get.F | 3 +- src/symmetry/sym_pr_all.F | 3 +- src/symmetry/sym_put_geom.F | 3 +- src/symmetry/sym_sh_pair.F | 8 +- src/util/GNUmakefile | 4 +- src/util/nwc_const.fh | 105 ++++++++++++++++++++++ src/vib/vib_bcalc.F | 7 +- src/vib/vib_zmatin.F | 5 +- 133 files changed, 956 insertions(+), 338 deletions(-) create mode 100644 src/util/nwc_const.fh diff --git a/src/NWints/api/cando_sp.F b/src/NWints/api/cando_sp.F index e3c7e7e154..0e912d63bb 100644 --- a/src/NWints/api/cando_sp.F +++ b/src/NWints/api/cando_sp.F @@ -1,4 +1,4 @@ -c $Id: cando_sp.F,v 1.35 1999-07-08 19:10:48 d3e129 Exp $ +c $Id: cando_sp.F,v 1.36 1999-07-14 00:28:38 d3e129 Exp $ * *********************************************************************** c:tex-% part of API Internal Routines @@ -18,6 +18,7 @@ c because it is only called by routines that do this. c c #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "candoP.fh" @@ -103,6 +104,7 @@ c because it only called by routines that do this. c c #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" @@ -171,6 +173,7 @@ c this routine does not check the shell and int_init c because it only called by routines that do this. c #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" @@ -254,6 +257,7 @@ c:tex-for all 2e permutations. #endif c #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" @@ -316,6 +320,7 @@ c this routine does not check the shell and int_init c because it only called by routines that do this. c #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" @@ -376,6 +381,7 @@ c because it is only called by routines that do this. c #include "apiP.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" diff --git a/src/NWints/api/exact_mem.F b/src/NWints/api/exact_mem.F index 5976156cd9..a1005572ea 100644 --- a/src/NWints/api/exact_mem.F +++ b/src/NWints/api/exact_mem.F @@ -1,4 +1,4 @@ -c $Id: exact_mem.F,v 1.33 1998-12-10 23:48:04 d3e129 Exp $ +c $Id: exact_mem.F,v 1.34 1999-07-14 00:28:38 d3e129 Exp $ * *********************************************************************** c:tex-% part of API Internal Routines @@ -155,6 +155,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "mafdecls.fh" @@ -282,6 +283,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "mafdecls.fh" @@ -410,6 +412,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "mafdecls.fh" @@ -581,6 +584,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "mafdecls.fh" @@ -697,6 +701,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "mafdecls.fh" @@ -818,6 +823,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "mafdecls.fh" @@ -1000,6 +1006,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none c +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "stdio.fh" @@ -1086,6 +1093,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "basdeclsP.fh" +#include "nwc_const.fh" #include "basP.fh" c:tex-\begin{verbatim} integer basisin ! [input] basis set handle @@ -1105,6 +1113,7 @@ c logical function api_is_atomic_basis(basisin) implicit none #include "basdeclsP.fh" +#include "nwc_const.fh" #include "basP.fh" integer basisin ! [input] basis set handle * returns true if basis set is an atomic style basis @@ -1120,6 +1129,7 @@ c logical function api_is_so_basis(basisin) implicit none #include "basdeclsP.fh" +#include "nwc_const.fh" #include "basP.fh" integer basisin ! [input] basis set handle * returns true if basis set is an so style basis diff --git a/src/NWints/api/exactd_mem.F b/src/NWints/api/exactd_mem.F index ed0b2bb16d..33c2e4e9eb 100644 --- a/src/NWints/api/exactd_mem.F +++ b/src/NWints/api/exactd_mem.F @@ -1,4 +1,4 @@ -c $Id: exactd_mem.F,v 1.25 1999-05-07 21:11:10 windus Exp $ +c $Id: exactd_mem.F,v 1.26 1999-07-14 00:28:38 d3e129 Exp $ * *********************************************************************** c:tex-% part of the API Internal Routines @@ -130,6 +130,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" @@ -259,6 +260,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" @@ -481,6 +483,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" diff --git a/src/NWints/api/int_1cg.F b/src/NWints/api/int_1cg.F index c44784317c..aeafe0ea0a 100644 --- a/src/NWints/api/int_1cg.F +++ b/src/NWints/api/int_1cg.F @@ -1,4 +1,4 @@ -c $Id: int_1cg.F,v 1.11 1998-12-10 23:48:05 d3e129 Exp $ +c $Id: int_1cg.F,v 1.12 1999-07-14 00:28:38 d3e129 Exp $ * ********************************************************************** c:tex-% This is part of the API Standard Integral routines @@ -14,6 +14,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "apiP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/int_1e3ov.F b/src/NWints/api/int_1e3ov.F index 600206868c..d289db0e8a 100644 --- a/src/NWints/api/int_1e3ov.F +++ b/src/NWints/api/int_1e3ov.F @@ -1,4 +1,4 @@ -c $Id: int_1e3ov.F,v 1.14 1998-12-10 23:48:06 d3e129 Exp $ +c $Id: int_1e3ov.F,v 1.15 1999-07-14 00:28:38 d3e129 Exp $ * c:tex-% this is part of the API Standard Integral routines. c:tex-\subsection{int\_1e3ov} @@ -13,6 +13,7 @@ c:tex-\begin{verbatim} c c:tex-\end{verbatim} implicit none +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" diff --git a/src/NWints/api/int_2e2c.F b/src/NWints/api/int_2e2c.F index 5b24f0e508..751a1ec5c7 100644 --- a/src/NWints/api/int_2e2c.F +++ b/src/NWints/api/int_2e2c.F @@ -1,4 +1,4 @@ -c $Id: int_2e2c.F,v 1.16 1998-12-10 23:48:08 d3e129 Exp $ +c $Id: int_2e2c.F,v 1.17 1999-07-14 00:28:38 d3e129 Exp $ * c:tex-% this is part of the API Standard Integral routines. c:tex-\subsection{int\_2e2c} @@ -19,6 +19,7 @@ c eri = c #include "apiP.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/int_2e3c.F b/src/NWints/api/int_2e3c.F index f13bb5e050..662aeffdc2 100644 --- a/src/NWints/api/int_2e3c.F +++ b/src/NWints/api/int_2e3c.F @@ -1,4 +1,4 @@ -c $Id: int_2e3c.F,v 1.17 1999-05-07 21:44:14 bjohnson Exp $ +c $Id: int_2e3c.F,v 1.18 1999-07-14 00:28:39 d3e129 Exp $ * c:tex-% this is part of the API Standard Integral routines. c:tex-\subsection{int\_2e3c} @@ -20,6 +20,7 @@ c eri = c #include "apiP.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/int_2e4c.F b/src/NWints/api/int_2e4c.F index 092c83a25c..2fa43c3400 100644 --- a/src/NWints/api/int_2e4c.F +++ b/src/NWints/api/int_2e4c.F @@ -1,4 +1,4 @@ -c $Id: int_2e4c.F,v 1.31 1998-12-10 23:48:09 d3e129 Exp $ +c $Id: int_2e4c.F,v 1.32 1999-07-14 00:28:39 d3e129 Exp $ * c:tex-% this is part of the API Standard Integral routines. c:tex-\subsection{int\_2e4c} @@ -18,6 +18,7 @@ c basic api routine to generate a block of two electron integrals c eri = c #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/int_chk_sh.F b/src/NWints/api/int_chk_sh.F index b260c534da..137f260be5 100644 --- a/src/NWints/api/int_chk_sh.F +++ b/src/NWints/api/int_chk_sh.F @@ -1,4 +1,4 @@ -c $Id: int_chk_sh.F,v 1.7 1998-12-10 23:48:10 d3e129 Exp $ +c $Id: int_chk_sh.F,v 1.8 1999-07-14 00:28:39 d3e129 Exp $ * c:tex-% part of the internal API routines c:tex-\subsection{int\_chk\_sh} @@ -27,6 +27,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "stdio.fh" diff --git a/src/NWints/api/int_func_c.F b/src/NWints/api/int_func_c.F index fb958cfccb..e516b0caa8 100644 --- a/src/NWints/api/int_func_c.F +++ b/src/NWints/api/int_func_c.F @@ -1,4 +1,4 @@ -c $Id: int_func_c.F,v 1.4 1997-11-07 12:47:08 d3e129 Exp $ +c $Id: int_func_c.F,v 1.5 1999-07-14 00:28:39 d3e129 Exp $ * c:tex-% this is an internal API routine c:tex-\subsection{int\_nospherical\_check} @@ -14,6 +14,7 @@ c routine to stop if basis is spherical c implicit none #include "stdio.fh" +#include "nwc_const.fh" #include "basP.fh" c:tex-\begin{verbatim} integer basisin ! [input] basis set handle @@ -50,6 +51,7 @@ c routine to stop if basis has any general contractions c implicit none #include "stdio.fh" +#include "nwc_const.fh" #include "basP.fh" c:tex-\begin{verbatim} integer basisin ! [input] basis set handle @@ -87,6 +89,7 @@ c routine to stop if basis/shell has sp shells c implicit none #include "stdio.fh" +#include "nwc_const.fh" #include "basP.fh" c:tex-\begin{verbatim} integer basisin ! [input] basis set handle @@ -124,6 +127,7 @@ c routine to stop if basis/shell has sp shells c implicit none #include "stdio.fh" +#include "nwc_const.fh" #include "basP.fh" c:tex-\begin{verbatim} integer nbas ! [input] number of basis sets diff --git a/src/NWints/api/int_hf1sp.F b/src/NWints/api/int_hf1sp.F index 9e8657c23b..c8918e9480 100644 --- a/src/NWints/api/int_hf1sp.F +++ b/src/NWints/api/int_hf1sp.F @@ -1,4 +1,4 @@ -c $Id: int_hf1sp.F,v 1.15 1998-12-10 23:48:11 d3e129 Exp $ +c $Id: int_hf1sp.F,v 1.16 1999-07-14 00:28:39 d3e129 Exp $ * c:tex-% part of the internal API routines. c:tex-\subsection{int\_hf1sp} @@ -18,6 +18,7 @@ c:tex-\end{verbatim} implicit none #include "apiP.fh" #include "stdio.fh" +#include "nwc_const.fh" #include "int_nbf.fh" c::passed c:tex-For an integral $$ @@ -216,6 +217,7 @@ c:tex-\end{verbatim} implicit none #include "apiP.fh" #include "stdio.fh" +#include "nwc_const.fh" #include "int_nbf.fh" c::passed c:tex-For an integral $$ diff --git a/src/NWints/api/int_init.F b/src/NWints/api/int_init.F index c4703bb84a..6d1ce35df0 100644 --- a/src/NWints/api/int_init.F +++ b/src/NWints/api/int_init.F @@ -1,4 +1,4 @@ -c $Id: int_init.F,v 1.42 1999-07-08 19:10:48 d3e129 Exp $ +c $Id: int_init.F,v 1.43 1999-07-14 00:28:39 d3e129 Exp $ * c:tex-%API Initialization and Termination Routines c:tex-\subsection{int\_init} @@ -22,6 +22,7 @@ c #include "global.fh" #include "mafdecls.fh" #include "rtdb.fh" +#include "nwc_const.fh" #include "int_nbf.fh" #include "util.fh" #include "stdio.fh" diff --git a/src/NWints/api/int_l1e3ov.F b/src/NWints/api/int_l1e3ov.F index 2255b24f24..7cbff4e2e2 100644 --- a/src/NWints/api/int_l1e3ov.F +++ b/src/NWints/api/int_l1e3ov.F @@ -1,4 +1,4 @@ -c $Id: int_l1e3ov.F,v 1.11 1998-12-10 23:48:12 d3e129 Exp $ +c $Id: int_l1e3ov.F,v 1.12 1999-07-14 00:28:39 d3e129 Exp $ * c:tex-% this is part of the API Standard Integral routines. c:tex-\subsection{int\_l1e3ov} @@ -17,6 +17,7 @@ c c routine to calculate labels for 3 center overlap integrals c implicit none +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "mafdecls.fh" diff --git a/src/NWints/api/int_l1eall.F b/src/NWints/api/int_l1eall.F index bf29a529ae..a3b3732213 100644 --- a/src/NWints/api/int_l1eall.F +++ b/src/NWints/api/int_l1eall.F @@ -1,4 +1,4 @@ -c $Id: int_l1eall.F,v 1.16 1998-12-10 23:48:12 d3e129 Exp $ +c $Id: int_l1eall.F,v 1.17 1999-07-14 00:28:39 d3e129 Exp $ * c:tex-% this is part of the API Standard Integral routines. c:tex-\subsection{int\_l1eall} @@ -23,6 +23,7 @@ c:tex-\begin{verbatim} & ilab, jlab, lstv, S, T, V, lscr, scr, numstv) c:tex-\end{verbatim} implicit none +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "mafdecls.fh" diff --git a/src/NWints/api/int_l1eh1.F b/src/NWints/api/int_l1eh1.F index 1a5a284188..a1162d7457 100644 --- a/src/NWints/api/int_l1eh1.F +++ b/src/NWints/api/int_l1eh1.F @@ -1,4 +1,4 @@ -c $Id: int_l1eh1.F,v 1.7 1998-12-10 23:48:12 d3e129 Exp $ +c $Id: int_l1eh1.F,v 1.8 1999-07-14 00:28:39 d3e129 Exp $ * c:tex-% this is part of the API Standard Integral routines. c:tex-\subsection{int\_l1eh1} @@ -24,6 +24,7 @@ c:tex-\begin{verbatim} & ilab, jlab, lh1, H1, lscr, scr, numgen) c:tex-\end{verbatim} implicit none +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "mafdecls.fh" diff --git a/src/NWints/api/int_l1eke.F b/src/NWints/api/int_l1eke.F index 2ec1c3d69d..dde98b65e7 100644 --- a/src/NWints/api/int_l1eke.F +++ b/src/NWints/api/int_l1eke.F @@ -1,4 +1,4 @@ -c $Id: int_l1eke.F,v 1.9 1998-04-29 07:27:36 d3e129 Exp $ +c $Id: int_l1eke.F,v 1.10 1999-07-14 00:28:39 d3e129 Exp $ * c:tex-% this is part of the API Standard Integral routines. c:tex-\subsection{int\_l1eke} @@ -16,6 +16,7 @@ c:tex-\begin{verbatim} & ilab, jlab, lke, Ke, lscr, scr, numgen) c:tex-\end{verbatim} implicit none +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "mafdecls.fh" diff --git a/src/NWints/api/int_l1eov.F b/src/NWints/api/int_l1eov.F index b8221c8a69..ba7ac22058 100644 --- a/src/NWints/api/int_l1eov.F +++ b/src/NWints/api/int_l1eov.F @@ -1,4 +1,4 @@ -c $Id: int_l1eov.F,v 1.7 1998-12-10 23:48:13 d3e129 Exp $ +c $Id: int_l1eov.F,v 1.8 1999-07-14 00:28:39 d3e129 Exp $ * c:tex-% this is part of the API Standard Integral routines. c:tex-\subsection{int\_l1eov} @@ -16,6 +16,7 @@ c:tex-\begin{verbatim} & ilab, jlab, lov, Ov, lscr, scr, numgen) c:tex-\end{verbatim} implicit none +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "mafdecls.fh" diff --git a/src/NWints/api/int_l1epe.F b/src/NWints/api/int_l1epe.F index cde60fd9d0..6cd5f4e5c4 100644 --- a/src/NWints/api/int_l1epe.F +++ b/src/NWints/api/int_l1epe.F @@ -1,4 +1,4 @@ -c $Id: int_l1epe.F,v 1.8 1998-12-10 23:48:13 d3e129 Exp $ +c $Id: int_l1epe.F,v 1.9 1999-07-14 00:28:39 d3e129 Exp $ * c:tex-% this is part of the API Standard Integral routines. c:tex-\subsection{int\_l1epe} @@ -19,6 +19,7 @@ c:tex-\begin{verbatim} & ilab, jlab, lpe, Pe, lscr, scr, numgen) c:tex-\end{verbatim} implicit none +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "mafdecls.fh" diff --git a/src/NWints/api/int_l2e2c.F b/src/NWints/api/int_l2e2c.F index a2ccc77554..14bd24aa5c 100644 --- a/src/NWints/api/int_l2e2c.F +++ b/src/NWints/api/int_l2e2c.F @@ -1,4 +1,4 @@ -c $Id: int_l2e2c.F,v 1.12 1998-12-10 23:48:14 d3e129 Exp $ +c $Id: int_l2e2c.F,v 1.13 1999-07-14 00:28:39 d3e129 Exp $ * c:tex-% this is part of the API Standard Integral routines. c:tex-\subsection{int\_2e2c} @@ -16,6 +16,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/int_l2e3c.F b/src/NWints/api/int_l2e3c.F index 0aedd1c0b1..745eed4034 100644 --- a/src/NWints/api/int_l2e3c.F +++ b/src/NWints/api/int_l2e3c.F @@ -1,4 +1,4 @@ -c $Id: int_l2e3c.F,v 1.13 1998-12-10 23:48:14 d3e129 Exp $ +c $Id: int_l2e3c.F,v 1.14 1999-07-14 00:28:39 d3e129 Exp $ * c:tex-% this is part of the API Standard Integral routines. c:tex-\subsection{int\_l2e3c} @@ -17,6 +17,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/int_l2e4c.F b/src/NWints/api/int_l2e4c.F index 31f30e8698..6975caba23 100644 --- a/src/NWints/api/int_l2e4c.F +++ b/src/NWints/api/int_l2e4c.F @@ -1,4 +1,4 @@ -c $Id: int_l2e4c.F,v 1.21 1998-12-10 23:48:14 d3e129 Exp $ +c $Id: int_l2e4c.F,v 1.22 1999-07-14 00:28:39 d3e129 Exp $ * c:tex-% this is part of the API Standard Integral routines. c:tex-\subsection{int\_l2e4c} @@ -17,6 +17,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/int_lgen1e.F b/src/NWints/api/int_lgen1e.F index 7031516cf8..37ac430837 100644 --- a/src/NWints/api/int_lgen1e.F +++ b/src/NWints/api/int_lgen1e.F @@ -1,4 +1,4 @@ -c $Id: int_lgen1e.F,v 1.14 1998-12-10 23:48:15 d3e129 Exp $ +c $Id: int_lgen1e.F,v 1.15 1999-07-14 00:28:40 d3e129 Exp $ * c:tex-% this is part of the API Standard Integral routines c:tex-\subsection{int\_l1gen1e} @@ -15,6 +15,7 @@ c:tex-\begin{verbatim} & ilab, jlab, l1e, Gen1e, lscr, scr, numgen) c:tex-\end{verbatim} implicit none +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "mafdecls.fh" diff --git a/src/NWints/api/int_mpole.F b/src/NWints/api/int_mpole.F index 8d48ef99f4..4302b4c101 100644 --- a/src/NWints/api/int_mpole.F +++ b/src/NWints/api/int_mpole.F @@ -1,4 +1,4 @@ -c $Id: int_mpole.F,v 1.12 1998-12-10 23:48:16 d3e129 Exp $ +c $Id: int_mpole.F,v 1.13 1999-07-14 00:28:40 d3e129 Exp $ * c:tex-% This is part of the API Standard Integral routines c:tex-\subsection{int\_mpole} @@ -35,6 +35,7 @@ c:tex-\end{verbatim} implicit none #include "stdio.fh" #include "apiP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" diff --git a/src/NWints/api/int_mpolel.F b/src/NWints/api/int_mpolel.F index d0815add3b..6dd44e5396 100644 --- a/src/NWints/api/int_mpolel.F +++ b/src/NWints/api/int_mpolel.F @@ -1,7 +1,7 @@ subroutine int_mpolel(i_basis, ish, j_basis, jsh, lval, centerl, & lscr, scr, lmpint, MP, num_mpint) * -* $Id: int_mpolel.F,v 1.3 1998-12-10 23:48:16 d3e129 Exp $ +* $Id: int_mpolel.F,v 1.4 1999-07-14 00:28:40 d3e129 Exp $ * c c routine to compute multipole integrals at a given lvalue. @@ -64,6 +64,7 @@ c c implicit none #include "apiP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" diff --git a/src/NWints/api/int_nbf.fh b/src/NWints/api/int_nbf.fh index 67391531ab..3c2ac37374 100644 --- a/src/NWints/api/int_nbf.fh +++ b/src/NWints/api/int_nbf.fh @@ -1,8 +1,8 @@ c -* $Id: int_nbf.fh,v 1.1 1996-07-18 23:59:25 d3e129 Exp $ +* $Id: int_nbf.fh,v 1.2 1999-07-14 00:28:40 d3e129 Exp $ c integer int_nbf_max_ang - parameter (int_nbf_max_ang = 5) ! l, s, p, d, f, g, h + parameter (int_nbf_max_ang = nw_max_angular) ! l, s, p, d, f, g, h integer int_nbf_x, int_nbf_s common /int_nbf_c/int_nbf_x(-1:int_nbf_max_ang), & int_nbf_s(-1:int_nbf_max_ang) diff --git a/src/NWints/api/int_nint.F b/src/NWints/api/int_nint.F index b3985b6903..0ea25d914e 100644 --- a/src/NWints/api/int_nint.F +++ b/src/NWints/api/int_nint.F @@ -1,4 +1,4 @@ -c $Id: int_nint.F,v 1.5 1997-05-29 23:43:06 d3e129 Exp $ +c $Id: int_nint.F,v 1.6 1999-07-14 00:28:40 d3e129 Exp $ * c:tex-% this is an internal API routine c:tex-\subsection{int\_nint} @@ -164,6 +164,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "bas.fh" +#include "nwc_const.fh" #include "int_nbf.fh" c c::passed @@ -244,6 +245,7 @@ c:tex-\begin{verbatim} & kbasin,kcnt,lbasin,lcnt) c:tex-\end{verbatim} implicit none +#include "nwc_const.fh" #include "int_nbf.fh" c c::passed @@ -313,6 +315,7 @@ c..lcnt/lsh * not used : & kbasin,kcnt,lbasin,lcnt) * not used : implicit none * not used :#include "bas.fh" +* not used :#include "nwc_const.fh" * not used :#include "int_nbf.fh" * not used :c * not used :c::passed @@ -376,6 +379,7 @@ c..lcnt/lsh * not used : integer function int_unint_raw(ibasin,icnt,jbasin,jcnt, * not used : & kbasin,kcnt,lbasin,lcnt) * not used : implicit none +* not used :#include "nwc_const.fh" * not used :#include "int_nbf.fh" * not used :c * not used :c::passed diff --git a/src/NWints/api/int_pgen1e.F b/src/NWints/api/int_pgen1e.F index fa7d8b4108..501565b7cf 100644 --- a/src/NWints/api/int_pgen1e.F +++ b/src/NWints/api/int_pgen1e.F @@ -1,4 +1,4 @@ -c $Id: int_pgen1e.F,v 1.8 1997-05-29 23:43:07 d3e129 Exp $ +c $Id: int_pgen1e.F,v 1.9 1999-07-14 00:28:40 d3e129 Exp $ * c:tex-% This is part of the standard API c:tex-\subsection{int\_pgen1e} @@ -16,6 +16,7 @@ c generic one electron printing routine c print_level = 0 print only lables and integrals c = 1 print shell information etc. c +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" c diff --git a/src/NWints/api/int_projpole.F b/src/NWints/api/int_projpole.F index 4b86005790..e70b230aca 100644 --- a/src/NWints/api/int_projpole.F +++ b/src/NWints/api/int_projpole.F @@ -1,4 +1,4 @@ -c $Id: int_projpole.F,v 1.10 1998-12-10 23:48:16 d3e129 Exp $ +c $Id: int_projpole.F,v 1.11 1999-07-14 00:28:40 d3e129 Exp $ * c:tex-% This is part of the standard API routines c:tex-\subsection{int\_projpole} @@ -27,6 +27,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "apiP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" diff --git a/src/NWints/api/intb_2e4c.F b/src/NWints/api/intb_2e4c.F index 29590e9c3f..8e63cc088d 100644 --- a/src/NWints/api/intb_2e4c.F +++ b/src/NWints/api/intb_2e4c.F @@ -1,4 +1,4 @@ -* $Id: intb_2e4c.F,v 1.22 1998-12-10 23:48:17 d3e129 Exp $ +* $Id: intb_2e4c.F,v 1.23 1999-07-14 00:28:40 d3e129 Exp $ c:tex- c:tex-\subsection{intb\_2e4c} c:tex-This logical function returns the integrals and labels based on the @@ -44,6 +44,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "numb_qP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" @@ -168,6 +169,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "numb_qP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" diff --git a/src/NWints/api/intb_init4c.F b/src/NWints/api/intb_init4c.F index e54ef2b5c8..24b8b982cb 100644 --- a/src/NWints/api/intb_init4c.F +++ b/src/NWints/api/intb_init4c.F @@ -1,4 +1,4 @@ -c $Id: intb_init4c.F,v 1.10 1998-12-10 23:48:18 d3e129 Exp $ +c $Id: intb_init4c.F,v 1.11 1999-07-14 00:28:40 d3e129 Exp $ * c:tex-\subsection{intb\_init4c} c:tex-This logical function sets up the blocking integral API based on the @@ -64,6 +64,7 @@ c:tex-\end{verbatim} #include "mafdecls.fh" #include "candoP.fh" #include "numb_qP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" diff --git a/src/NWints/api/intbd_2e4c.F b/src/NWints/api/intbd_2e4c.F index 81a2607430..71fe247d7b 100644 --- a/src/NWints/api/intbd_2e4c.F +++ b/src/NWints/api/intbd_2e4c.F @@ -1,4 +1,4 @@ -c $Id: intbd_2e4c.F,v 1.10 1998-12-10 23:48:18 d3e129 Exp $ +c $Id: intbd_2e4c.F,v 1.11 1999-07-14 00:28:40 d3e129 Exp $ * logical function intbd_2e4c(brain, icl, jcl, ketin, kcl, lcl, & num_q, q4, use_q4, zerotol, canonicalize, @@ -6,6 +6,7 @@ c $Id: intbd_2e4c.F,v 1.10 1998-12-10 23:48:18 d3e129 Exp $ & l_erilab, nint, lscr, scr) implicit none #include "numb_qP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" @@ -74,6 +75,7 @@ c implicit none #include "stdio.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "numb_qP.fh" c::functions diff --git a/src/NWints/api/intd_1e3ov.F b/src/NWints/api/intd_1e3ov.F index a91b087e95..1115d7c760 100644 --- a/src/NWints/api/intd_1e3ov.F +++ b/src/NWints/api/intd_1e3ov.F @@ -1,4 +1,4 @@ -c $Id: intd_1e3ov.F,v 1.4 1998-12-10 23:48:18 d3e129 Exp $ +c $Id: intd_1e3ov.F,v 1.5 1999-07-14 00:28:40 d3e129 Exp $ * c:tex-% this is part of the API Standard Integral routines. c:tex-\subsection{intd\_1e3ov} @@ -13,6 +13,7 @@ c:tex-\begin{verbatim} & lscr, scr, ldov3, dOV3, idatom) c:tex-\end{verbatim} implicit none +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" diff --git a/src/NWints/api/intd_1eh1.F b/src/NWints/api/intd_1eh1.F index 3f515b0c58..a0f6537329 100644 --- a/src/NWints/api/intd_1eh1.F +++ b/src/NWints/api/intd_1eh1.F @@ -1,8 +1,9 @@ subroutine intd_1eh1(i_basis,ish,j_basis,jsh,lscr,scr, & lH1a,H1a) -C $Id: intd_1eh1.F,v 1.13 1999-04-10 00:14:50 windus Exp $ +C $Id: intd_1eh1.F,v 1.14 1999-07-14 00:28:40 d3e129 Exp $ implicit none #include "stdio.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" @@ -91,6 +92,7 @@ c implicit none #include "stdio.fh" #include "apiP.fh" +#include "nwc_const.fh" #include "int_nbf.fh" #include "basP.fh" #include "basdeclsP.fh" diff --git a/src/NWints/api/intd_1eke.F b/src/NWints/api/intd_1eke.F index a23b34179f..ef13875d5c 100644 --- a/src/NWints/api/intd_1eke.F +++ b/src/NWints/api/intd_1eke.F @@ -1,6 +1,6 @@ subroutine intd_1eke(i_basis,ish,j_basis,jsh,lscr,scr, & lTa,Ta,idatom) -c $Id: intd_1eke.F,v 1.1 1999-04-10 00:14:50 windus Exp $ +c $Id: intd_1eke.F,v 1.2 1999-07-14 00:28:40 d3e129 Exp $ c c This routine has NOT been extensively tested. - TLW c @@ -69,6 +69,7 @@ c c returns 1e kinetic derivative integrals for shells/contractions ish,jsh c #include "stdio.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intd_1eov.F b/src/NWints/api/intd_1eov.F index 1354759804..7bd9d2cf8f 100644 --- a/src/NWints/api/intd_1eov.F +++ b/src/NWints/api/intd_1eov.F @@ -1,6 +1,6 @@ subroutine intd_1eov(i_basis,ish,j_basis,jsh,lscr,scr, & lOva,Ova,idatom) -c $Id: intd_1eov.F,v 1.10 1999-04-10 00:14:51 windus Exp $ +c $Id: intd_1eov.F,v 1.11 1999-07-14 00:28:41 d3e129 Exp $ implicit none #include "stdio.fh" c::functions @@ -66,6 +66,7 @@ c c returns 1e overlap derivative integrals for shells/contractions ish,jsh c #include "stdio.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intd_2e2c.F b/src/NWints/api/intd_2e2c.F index 1fdbca20b4..5e08fb39b7 100644 --- a/src/NWints/api/intd_2e2c.F +++ b/src/NWints/api/intd_2e2c.F @@ -1,11 +1,12 @@ subroutine intd_2e2c(brain, ish, ketin, jsh, & lscr, scr, leri, eri, idatom2) -c $Id: intd_2e2c.F,v 1.7 1998-12-10 23:48:20 d3e129 Exp $ +c $Id: intd_2e2c.F,v 1.8 1999-07-14 00:28:41 d3e129 Exp $ implicit none c c basic api routine to generate 4 center two electron integral derivatives c #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intd_2e3c.F b/src/NWints/api/intd_2e3c.F index 73b1efd222..cc4b229e6f 100644 --- a/src/NWints/api/intd_2e3c.F +++ b/src/NWints/api/intd_2e3c.F @@ -1,12 +1,13 @@ subroutine intd_2e3c(brain, ish, ketin, jsh, ksh, & lscr, scr, leri, eri, idatom) -c $Id: intd_2e3c.F,v 1.6 1998-12-10 23:48:20 d3e129 Exp $ +c $Id: intd_2e3c.F,v 1.7 1999-07-14 00:28:41 d3e129 Exp $ implicit none c c basic api routine to generate 4 center two electron integral derivatives c #include "stdio.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intd_2e4c.F b/src/NWints/api/intd_2e4c.F index cb27c6b92e..3fdab678cb 100644 --- a/src/NWints/api/intd_2e4c.F +++ b/src/NWints/api/intd_2e4c.F @@ -1,12 +1,13 @@ subroutine intd_2e4c(brain, ish, jsh, ketin, ksh, lsh, & lscr, scr, leri, eri, idatom) -c $Id: intd_2e4c.F,v 1.14 1998-10-02 22:16:24 d3e129 Exp $ +c $Id: intd_2e4c.F,v 1.15 1999-07-14 00:28:41 d3e129 Exp $ implicit none c c basic api routine to generate 4 center two electron integral derivatives c #include "stdio.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" @@ -335,6 +336,7 @@ c & it,jt,kt,lt,igin,jgin,kgin,lgin, & bra_sph,ket_sph,idatom) implicit none +#include "nwc_const.fh" #include "int_nbf.fh" c::passed integer nint diff --git a/src/NWints/api/intd_init.F b/src/NWints/api/intd_init.F index aa0328a635..61ea54c01e 100644 --- a/src/NWints/api/intd_init.F +++ b/src/NWints/api/intd_init.F @@ -1,4 +1,4 @@ -c $Id: intd_init.F,v 1.20 1999-07-08 19:10:48 d3e129 Exp $ +c $Id: intd_init.F,v 1.21 1999-07-14 00:28:41 d3e129 Exp $ * c:tex-%API Initialization and Termination Routines c:tex-\subsection{intd\_init} @@ -23,6 +23,7 @@ c #include "apiP.fh" #include "rtdb.fh" #include "candoP.fh" +#include "nwc_const.fh" #include "int_nbf.fh" #include "util.fh" c::functions diff --git a/src/NWints/api/intd_mpolel.F b/src/NWints/api/intd_mpolel.F index 6d2b77bc12..3bc6a3a145 100644 --- a/src/NWints/api/intd_mpolel.F +++ b/src/NWints/api/intd_mpolel.F @@ -3,7 +3,7 @@ & lscr, scr, lmpint, MP, num_mpint, & idatom) * -* $Id: intd_mpolel.F,v 1.3 1998-12-10 23:48:21 d3e129 Exp $ +* $Id: intd_mpolel.F,v 1.4 1999-07-14 00:28:41 d3e129 Exp $ * c c routine to compute multipole integral derivatives at a given lvalue @@ -78,6 +78,7 @@ c c implicit none #include "apiP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" diff --git a/src/NWints/api/intdd_1eh1.F b/src/NWints/api/intdd_1eh1.F index 83075268ac..d42fa450c7 100644 --- a/src/NWints/api/intdd_1eh1.F +++ b/src/NWints/api/intdd_1eh1.F @@ -1,8 +1,9 @@ subroutine intdd_1eh1(i_basis,ish,j_basis,jsh,lscr,scr, & lH1a,H1a) -C $Id: intdd_1eh1.F,v 1.3 1999-05-06 17:25:48 windus Exp $ +C $Id: intdd_1eh1.F,v 1.4 1999-07-14 00:28:42 d3e129 Exp $ implicit none #include "stdio.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" @@ -91,6 +92,7 @@ c implicit none #include "stdio.fh" #include "apiP.fh" +#include "nwc_const.fh" #include "int_nbf.fh" #include "basP.fh" #include "basdeclsP.fh" diff --git a/src/NWints/api/intdd_1eov.F b/src/NWints/api/intdd_1eov.F index a516977a73..0e05832967 100644 --- a/src/NWints/api/intdd_1eov.F +++ b/src/NWints/api/intdd_1eov.F @@ -1,6 +1,6 @@ subroutine intdd_1eov(i_basis,ish,j_basis,jsh,lscr,scr, & lOva,Ova,idatom) -c $Id: intdd_1eov.F,v 1.1 1999-04-28 22:47:23 windus Exp $ +c $Id: intdd_1eov.F,v 1.2 1999-07-14 00:28:42 d3e129 Exp $ implicit none #include "stdio.fh" c::functions @@ -66,6 +66,7 @@ c c returns 1e overlap second derivative integrals for shells/contractions ish,jsh c #include "stdio.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intdd_2e2c.F b/src/NWints/api/intdd_2e2c.F index 8c0f423c27..a6392f5a4b 100644 --- a/src/NWints/api/intdd_2e2c.F +++ b/src/NWints/api/intdd_2e2c.F @@ -1,6 +1,6 @@ subroutine intdd_2e2c(brain, ish, ketin, jsh, & lscr, scr, leri, eri, idatom) -c $Id: intdd_2e2c.F,v 1.1 1999-05-05 04:46:27 d3e129 Exp $ +c $Id: intdd_2e2c.F,v 1.2 1999-07-14 00:28:42 d3e129 Exp $ implicit none c * basic api routine to generate 4 center two electron @@ -59,6 +59,7 @@ c azdy=32 | | | c azdz=33 | | | c------------------------------------------------------------ #include "stdio.fh" +#include "nwc_const.fh" #include "bas.fh" #include "basP.fh" #include "basdeclsP.fh" diff --git a/src/NWints/api/intdd_2e3c.F b/src/NWints/api/intdd_2e3c.F index ce83dfe8c7..f58f8e08cd 100644 --- a/src/NWints/api/intdd_2e3c.F +++ b/src/NWints/api/intdd_2e3c.F @@ -1,6 +1,6 @@ subroutine intdd_2e3c(brain, ish, ketin, jsh, ksh, & lscr, scr, leri, eri, idatom) -c $Id: intdd_2e3c.F,v 1.1 1999-04-23 09:30:09 d3e129 Exp $ +c $Id: intdd_2e3c.F,v 1.2 1999-07-14 00:28:42 d3e129 Exp $ implicit none c * basic api routine to generate 4 center two electron @@ -60,6 +60,7 @@ c azdz=33 | | | c------------------------------------------------------------ #include "stdio.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intdd_2e4c.F b/src/NWints/api/intdd_2e4c.F index 62b197e71b..5792844a32 100644 --- a/src/NWints/api/intdd_2e4c.F +++ b/src/NWints/api/intdd_2e4c.F @@ -1,6 +1,6 @@ subroutine intdd_2e4c(brain, ish, jsh, ketin, ksh, lsh, & lscr, scr, leri, eri, idatom) -c $Id: intdd_2e4c.F,v 1.6 1999-04-23 09:29:36 d3e129 Exp $ +c $Id: intdd_2e4c.F,v 1.7 1999-07-14 00:28:42 d3e129 Exp $ implicit none c * basic api routine to generate 4 center two electron @@ -60,6 +60,7 @@ c azdz=33 | | | c------------------------------------------------------------ #include "stdio.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intdd_init.F b/src/NWints/api/intdd_init.F index 51d7e001ed..48a8b802cc 100644 --- a/src/NWints/api/intdd_init.F +++ b/src/NWints/api/intdd_init.F @@ -1,4 +1,4 @@ -c $Id: intdd_init.F,v 1.8 1999-07-08 19:10:48 d3e129 Exp $ +c $Id: intdd_init.F,v 1.9 1999-07-14 00:28:42 d3e129 Exp $ * c:tex-%API Initialization and Termination Routines c:tex-\subsection{intdd\_init} @@ -24,6 +24,7 @@ c #include "apiP.fh" #include "rtdb.fh" #include "candoP.fh" +#include "nwc_const.fh" #include "int_nbf.fh" #include "util.fh" c::functions diff --git a/src/NWints/api/intp_1e1cpe.F b/src/NWints/api/intp_1e1cpe.F index ed6d8c9669..a491f95b73 100644 --- a/src/NWints/api/intp_1e1cpe.F +++ b/src/NWints/api/intp_1e1cpe.F @@ -1,7 +1,8 @@ subroutine intp_1e1cpe(i_basis,ish,Ri,lscr,scr,lpe,Pe) -c $Id: intp_1e1cpe.F,v 1.7 1998-12-10 23:48:23 d3e129 Exp $ +c $Id: intp_1e1cpe.F,v 1.8 1999-07-14 00:28:42 d3e129 Exp $ implicit none #include "apiP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intp_1eke.F b/src/NWints/api/intp_1eke.F index 6b588621b6..b8013b8555 100644 --- a/src/NWints/api/intp_1eke.F +++ b/src/NWints/api/intp_1eke.F @@ -1,6 +1,7 @@ subroutine intp_1eke(i_basis,ish,j_basis,jsh,R,lscr,scr,lke,Ke) -c $Id: intp_1eke.F,v 1.8 1998-12-10 23:48:23 d3e129 Exp $ +c $Id: intp_1eke.F,v 1.9 1999-07-14 00:28:42 d3e129 Exp $ implicit none +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intp_1eov.F b/src/NWints/api/intp_1eov.F index b562f8c9ea..04c881ec3a 100644 --- a/src/NWints/api/intp_1eov.F +++ b/src/NWints/api/intp_1eov.F @@ -1,7 +1,8 @@ subroutine intp_1eov(i_basis,ish,j_basis,jsh,R,lscr,scr,lov,Ov) -c $Id: intp_1eov.F,v 1.9 1998-12-10 23:48:23 d3e129 Exp $ +c $Id: intp_1eov.F,v 1.10 1999-07-14 00:28:42 d3e129 Exp $ implicit none #include "stdio.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intp_1epe.F b/src/NWints/api/intp_1epe.F index 3fabbb95d3..468a39f755 100644 --- a/src/NWints/api/intp_1epe.F +++ b/src/NWints/api/intp_1epe.F @@ -1,8 +1,9 @@ subroutine intp_1epe(i_basis,ish,Ri,j_basis,jsh,Rj, & lscr,scr,lpe,Pe) -c $Id: intp_1epe.F,v 1.8 1998-12-10 23:48:24 d3e129 Exp $ +c $Id: intp_1epe.F,v 1.9 1999-07-14 00:28:42 d3e129 Exp $ implicit none #include "stdio.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intp_2e2c.F b/src/NWints/api/intp_2e2c.F index a931826af1..134824ab35 100644 --- a/src/NWints/api/intp_2e2c.F +++ b/src/NWints/api/intp_2e2c.F @@ -1,6 +1,6 @@ subroutine intp_2e2c(brain, ish, ketin, jsh, Rj, & lscr, scr, leri, eri) -c $Id: intp_2e2c.F,v 1.7 1998-12-10 23:48:24 d3e129 Exp $ +c $Id: intp_2e2c.F,v 1.8 1999-07-14 00:28:42 d3e129 Exp $ implicit none c c basic api routine to generate a block of 2 center two electron integrals @@ -8,6 +8,7 @@ c eri = c #include "apiP.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intp_2e3c.F b/src/NWints/api/intp_2e3c.F index a59753fbbf..4b628fe51f 100644 --- a/src/NWints/api/intp_2e3c.F +++ b/src/NWints/api/intp_2e3c.F @@ -1,6 +1,6 @@ subroutine intp_2e3c(brain, ish, ketin, jsh, ksh, Ri, Rj, & lscr, scr, leri, eri) -c $Id: intp_2e3c.F,v 1.8 1998-12-10 23:48:25 d3e129 Exp $ +c $Id: intp_2e3c.F,v 1.9 1999-07-14 00:28:42 d3e129 Exp $ implicit none c c basic api routine to generate a block of 3 center two @@ -10,6 +10,7 @@ c eri = c #include "apiP.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intp_2e3ct.F b/src/NWints/api/intp_2e3ct.F index bb148fe356..dbccae0b0d 100644 --- a/src/NWints/api/intp_2e3ct.F +++ b/src/NWints/api/intp_2e3ct.F @@ -1,7 +1,7 @@ subroutine intp_2e3ct(brain, ish, jsh, ketin, ksh, Rj, Rk, & lscr, scr, leri, eri) * -* $Id: intp_2e3ct.F,v 1.3 1998-12-10 23:48:25 d3e129 Exp $ +* $Id: intp_2e3ct.F,v 1.4 1999-07-14 00:28:42 d3e129 Exp $ * implicit none c @@ -12,6 +12,7 @@ c eri = c #include "apiP.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intp_mpole.F b/src/NWints/api/intp_mpole.F index b323e5b30a..95e7ac57f6 100644 --- a/src/NWints/api/intp_mpole.F +++ b/src/NWints/api/intp_mpole.F @@ -1,7 +1,7 @@ subroutine intp_mpole(i_basis, ish, j_basis, jsh, R, & lmax, centerl, & lscr, scr, lmpint, MP, num_mpint) -c $Id: intp_mpole.F,v 1.8 1998-12-10 23:48:26 d3e129 Exp $ +c $Id: intp_mpole.F,v 1.9 1999-07-14 00:28:42 d3e129 Exp $ c c routine to compute multipole integrals up to level lmax with the c jsh translated by the fractional coordinate vector R. @@ -28,6 +28,7 @@ c c implicit none #include "apiP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" diff --git a/src/NWints/api/intp_mpolel.F b/src/NWints/api/intp_mpolel.F index e12a282ac5..dbf4dd24ab 100644 --- a/src/NWints/api/intp_mpolel.F +++ b/src/NWints/api/intp_mpolel.F @@ -2,7 +2,7 @@ & lval, centerl, & lscr, scr, lmpint, MP, num_mpint) * -* $Id: intp_mpolel.F,v 1.3 1998-12-10 23:48:26 d3e129 Exp $ +* $Id: intp_mpolel.F,v 1.4 1999-07-14 00:28:42 d3e129 Exp $ * c c routine to compute multipole integrals at a given lvalue with the @@ -65,6 +65,7 @@ c c implicit none #include "apiP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" diff --git a/src/NWints/api/intp_txyz.F b/src/NWints/api/intp_txyz.F index 1d385114cf..3a1c7f1f43 100644 --- a/src/NWints/api/intp_txyz.F +++ b/src/NWints/api/intp_txyz.F @@ -1,6 +1,7 @@ subroutine intp_txyz(n_cent, n_geom, R, xyz_new) -c $Id: intp_txyz.F,v 1.3 1995-12-22 01:39:11 d3e129 Exp $ +c $Id: intp_txyz.F,v 1.4 1999-07-14 00:28:42 d3e129 Exp $ implicit none +#include "nwc_const.fh" #include "geomP.fh" c::external subroutines used c... dgemv diff --git a/src/NWints/api/intpd_1e1cpe.F b/src/NWints/api/intpd_1e1cpe.F index 77e809a0ab..6c9e869b84 100644 --- a/src/NWints/api/intpd_1e1cpe.F +++ b/src/NWints/api/intpd_1e1cpe.F @@ -1,9 +1,10 @@ subroutine intpd_1e1cpe(i_basis,ish,Ri,lscr,scr,lpea,Pea) * -* $Id: intpd_1e1cpe.F,v 1.3 1998-12-10 23:48:26 d3e129 Exp $ +* $Id: intpd_1e1cpe.F,v 1.4 1999-07-14 00:28:43 d3e129 Exp $ * implicit none #include "apiP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intpd_1eke.F b/src/NWints/api/intpd_1eke.F index 0c11d593e2..f32bfa16e6 100644 --- a/src/NWints/api/intpd_1eke.F +++ b/src/NWints/api/intpd_1eke.F @@ -1,10 +1,11 @@ subroutine intpd_1eke(i_basis,ish,j_basis,jsh,R,lscr,scr, & lKea,Kea,idatom) * -* $Id: intpd_1eke.F,v 1.2 1998-12-10 23:48:27 d3e129 Exp $ +* $Id: intpd_1eke.F,v 1.3 1999-07-14 00:28:43 d3e129 Exp $ * implicit none #include "stdio.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intpd_1eov.F b/src/NWints/api/intpd_1eov.F index 12c6338b40..3eb68092cd 100644 --- a/src/NWints/api/intpd_1eov.F +++ b/src/NWints/api/intpd_1eov.F @@ -1,10 +1,11 @@ subroutine intpd_1eov(i_basis,ish,j_basis,jsh,R,lscr,scr, & lOva,Ova,idatom) * -* $Id: intpd_1eov.F,v 1.2 1998-12-10 23:48:27 d3e129 Exp $ +* $Id: intpd_1eov.F,v 1.3 1999-07-14 00:28:43 d3e129 Exp $ * implicit none #include "stdio.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intpd_1epe.F b/src/NWints/api/intpd_1epe.F index 18517541cc..f449421766 100644 --- a/src/NWints/api/intpd_1epe.F +++ b/src/NWints/api/intpd_1epe.F @@ -1,10 +1,11 @@ subroutine intpd_1epe(i_basis,ish,Ri,j_basis,jsh,Rj, & lscr,scr,lpea,Pea) * -* $Id: intpd_1epe.F,v 1.2 1998-12-10 23:48:27 d3e129 Exp $ +* $Id: intpd_1epe.F,v 1.3 1999-07-14 00:28:43 d3e129 Exp $ * implicit none #include "stdio.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intpd_2e2c.F b/src/NWints/api/intpd_2e2c.F index f80cbd4b10..1285361eef 100644 --- a/src/NWints/api/intpd_2e2c.F +++ b/src/NWints/api/intpd_2e2c.F @@ -1,7 +1,7 @@ subroutine intpd_2e2c(brain, ish, ketin, jsh, Rj, & lscr, scr, leri, eri, idatom2) * -* $Id: intpd_2e2c.F,v 1.2 1998-12-10 23:48:28 d3e129 Exp $ +* $Id: intpd_2e2c.F,v 1.3 1999-07-14 00:28:43 d3e129 Exp $ * implicit none c @@ -10,6 +10,7 @@ c eri = c #include "apiP.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intpd_2e3c.F b/src/NWints/api/intpd_2e3c.F index ef9c91bcc1..ec8118bd48 100644 --- a/src/NWints/api/intpd_2e3c.F +++ b/src/NWints/api/intpd_2e3c.F @@ -1,7 +1,7 @@ subroutine intpd_2e3c(brain, ish, ketin, jsh, ksh, Ri, Rj, & lscr, scr, leri, eri, idatom) * -* $Id: intpd_2e3c.F,v 1.3 1998-12-10 23:48:28 d3e129 Exp $ +* $Id: intpd_2e3c.F,v 1.4 1999-07-14 00:28:43 d3e129 Exp $ * implicit none c @@ -12,6 +12,7 @@ c eri = c #include "apiP.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intpd_2e3ct.F b/src/NWints/api/intpd_2e3ct.F index 4ba1b758ee..13b828bf9c 100644 --- a/src/NWints/api/intpd_2e3ct.F +++ b/src/NWints/api/intpd_2e3ct.F @@ -1,7 +1,7 @@ subroutine intpd_2e3ct(brain, ish, jsh, ketin, ksh, Rj, Rk, & lscr, scr, leri, eri, idatom) * -* $Id: intpd_2e3ct.F,v 1.3 1998-12-10 23:48:29 d3e129 Exp $ +* $Id: intpd_2e3ct.F,v 1.4 1999-07-14 00:28:43 d3e129 Exp $ * implicit none c @@ -12,6 +12,7 @@ c eri = c #include "apiP.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/api/intpd_mpolel.F b/src/NWints/api/intpd_mpolel.F index 65e3ef72e2..bb69b9b8d8 100644 --- a/src/NWints/api/intpd_mpolel.F +++ b/src/NWints/api/intpd_mpolel.F @@ -3,7 +3,7 @@ & lscr, scr, lmpint, MP, num_mpint, & idatom) * -* $Id: intpd_mpolel.F,v 1.3 1998-12-10 23:48:29 d3e129 Exp $ +* $Id: intpd_mpolel.F,v 1.4 1999-07-14 00:28:43 d3e129 Exp $ * c c routine to compute multipole integral derivatives at a given lvalue @@ -78,6 +78,7 @@ c c implicit none #include "apiP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" diff --git a/src/NWints/api/intso_1e.F b/src/NWints/api/intso_1e.F index 610fafccce..9401bb2673 100644 --- a/src/NWints/api/intso_1e.F +++ b/src/NWints/api/intso_1e.F @@ -1,4 +1,4 @@ -c $Id: intso_1e.F,v 1.2 1998-12-10 23:48:30 d3e129 Exp $ +c $Id: intso_1e.F,v 1.3 1999-07-14 00:28:43 d3e129 Exp $ * c:tex-% this is part of the API Standard Integral routines. c:tex-\subsection{intso\_1e} @@ -10,6 +10,7 @@ c:tex-\begin{verbatim} c:tex-\end{verbatim} implicit none #include "stdio.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/NWints/auxil/int_norm.F b/src/NWints/auxil/int_norm.F index a891432d1a..cf901199ca 100644 --- a/src/NWints/auxil/int_norm.F +++ b/src/NWints/auxil/int_norm.F @@ -1,7 +1,8 @@ logical function int_normalize(basisin) -c $Id: int_norm.F,v 1.4 1996-02-06 01:39:57 d3e129 Exp $ +c $Id: int_norm.F,v 1.5 1999-07-14 00:28:45 d3e129 Exp $ implicit none #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "mafdecls.fh" diff --git a/src/NWints/auxil/int_norm_2c.F b/src/NWints/auxil/int_norm_2c.F index ec65e88ef5..cc2017ddf3 100644 --- a/src/NWints/auxil/int_norm_2c.F +++ b/src/NWints/auxil/int_norm_2c.F @@ -1,10 +1,11 @@ logical function int_norm_2c(basisin) -c $Id: int_norm_2c.F,v 1.5 1998-11-04 08:52:25 d3e129 Exp $ +c $Id: int_norm_2c.F,v 1.6 1999-07-14 00:28:45 d3e129 Exp $ c::assumptions *.. MA_init has been called c implicit none #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "mafdecls.fh" diff --git a/src/NWints/ecp/int_ecp.F b/src/NWints/ecp/int_ecp.F index 6109681f56..e3ee4318d9 100644 --- a/src/NWints/ecp/int_ecp.F +++ b/src/NWints/ecp/int_ecp.F @@ -1,5 +1,5 @@ logical function int_ecp_init(ecpidin,soidin,indx_grad) -* $Id: int_ecp.F,v 1.17 1999-03-16 22:57:34 d3e129 Exp $ +* $Id: int_ecp.F,v 1.18 1999-07-14 00:28:45 d3e129 Exp $ implicit none *::cr::7 *------------------------------------------------* @@ -12,6 +12,7 @@ * #include "mafdecls.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" @@ -451,6 +452,7 @@ c & c_coef) implicit none #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" diff --git a/src/NWints/hondo/hnd_dd1emem.F b/src/NWints/hondo/hnd_dd1emem.F index ccfddfbf6e..d67697d1dc 100644 --- a/src/NWints/hondo/hnd_dd1emem.F +++ b/src/NWints/hondo/hnd_dd1emem.F @@ -1,4 +1,4 @@ -c $Id: hnd_dd1emem.F,v 1.2 1999-05-06 17:25:49 windus Exp $ +c $Id: hnd_dd1emem.F,v 1.3 1999-07-14 00:28:46 d3e129 Exp $ cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc c c hondo : 1e- derivative memory routine @@ -7,6 +7,7 @@ cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc subroutine hnd_dd1emem(bases,nbas) implicit none #include "apiP.fh" +#include "nwc_const.fh" #include "bas.fh" #include "basP.fh" #include "geobasmapP.fh" diff --git a/src/NWints/ints_sp/genr70.F b/src/NWints/ints_sp/genr70.F index eb8e3eb435..b0d1e4d481 100644 --- a/src/NWints/ints_sp/genr70.F +++ b/src/NWints/ints_sp/genr70.F @@ -1,6 +1,6 @@ subroutine genr70(bra, ish, xi, jsh, xj, ket, ksh, xk, lsh, xl, $ eri) -c $Id: genr70.F,v 1.5 1996-01-22 21:49:13 d3e129 Exp $ +c $Id: genr70.F,v 1.6 1999-07-14 00:28:46 d3e129 Exp $ c c Generic interface to the gaussian two electron integral package. c Evaluates those integrals involving only s, p and sp functions. @@ -12,6 +12,7 @@ c sinfo obtains geometrical information about the four centers c implicit none #include "basdeclsP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "shllfo.fh" diff --git a/src/NWints/texas/texas_face.F b/src/NWints/texas/texas_face.F index e89e295b2b..c2a57138da 100644 --- a/src/NWints/texas/texas_face.F +++ b/src/NWints/texas/texas_face.F @@ -6,7 +6,7 @@ c call setup_thresh(pnl_thresh1) end subroutine texas_terminate() -c $Id: texas_face.F,v 1.56 1999-07-08 19:10:49 d3e129 Exp $ +c $Id: texas_face.F,v 1.57 1999-07-14 00:28:46 d3e129 Exp $ implicit real*8 (a-h,o-z) #include "mafdecls.fh" c---------------------------------------------------------------- @@ -222,6 +222,7 @@ c.. this routine is the current interface to the texas code c #include "bas.fh" #include "geom.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" @@ -530,6 +531,7 @@ c================================================================= cccc subroutine makenuc(geom,nat,datnuc) subroutine makenuc(geom,natoms,nat,datnuc) implicit real*8 (a-h,o-z) +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" @@ -563,6 +565,7 @@ c ncshells = total number of contracted shells up to this basis set c ncsh = number of shells in this basis set (bas) c implicit real*8 (a-h,o-z) +#include "nwc_const.fh" #include "basP.fh" integer bas logical cart_2_sphe @@ -618,6 +621,7 @@ c==============1 ** This routine should be changed to be only the interface calls ** RAK **** +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" @@ -737,6 +741,7 @@ c ncsh = number of cont. shells in this basis set c----------------------------------------------------------------- c implicit real*8 (a-h,o-z) +#include "nwc_const.fh" #include "basP.fh" integer bas,basis logical cart_2_sphe diff --git a/src/atomscf/atomz.fh b/src/atomscf/atomz.fh index f2ab67b6d8..5e4ca95613 100644 --- a/src/atomscf/atomz.fh +++ b/src/atomscf/atomz.fh @@ -1,7 +1,7 @@ c -* $Id: atomz.fh,v 1.1 1996-03-29 04:53:26 d3e129 Exp $ +* $Id: atomz.fh,v 1.2 1999-07-14 00:28:49 d3e129 Exp $ integer max_num_z ! maximum number of charges that can be specified - parameter (max_num_z=20) ! set to 20 [should match bas_staticP.fh info] + parameter (max_num_z=40) ! set to 40 integer num_z ! actual number of modified atomic charges double precision z ! values of modified charges character*16 tags_z ! basis tag associated with charges diff --git a/src/atomscf/atscf_ecp.F b/src/atomscf/atscf_ecp.F index adcff0889f..19702601d5 100644 --- a/src/atomscf/atscf_ecp.F +++ b/src/atomscf/atscf_ecp.F @@ -1,4 +1,4 @@ -* $Id: atscf_ecp.F,v 1.10 1999-06-09 00:27:02 d3e129 Exp $ +* $Id: atscf_ecp.F,v 1.11 1999-07-14 00:28:49 d3e129 Exp $ subroutine atscf_ecp(geom,basis,tag,hatom,nbas, & zeta,cont,ucont,nz) * @@ -258,6 +258,7 @@ c.. free allocated memory #include "stdio.fh" #include "mafdecls.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "bas_ibs_dec.fh" #include "bas_exndcf_dec.fh" diff --git a/src/basis/bas_blas.F b/src/basis/bas_blas.F index 029e1e7282..f874c2d6c2 100644 --- a/src/basis/bas_blas.F +++ b/src/basis/bas_blas.F @@ -1,7 +1,7 @@ * * routines from basis.F that use blas calls * -* $Id: bas_blas.F,v 1.1 1997-04-02 00:42:06 d3e129 Exp $ +* $Id: bas_blas.F,v 1.2 1999-07-14 00:28:50 d3e129 Exp $ * logical function bas_get_exponent(basisin,icont,exp) c @@ -9,6 +9,7 @@ c returns the exponents of a given mapped contraction c implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" @@ -60,6 +61,7 @@ c returns the coefficients for the given mapped contraction c implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" @@ -114,6 +116,7 @@ c sets the exponents to the input array for a given mapped contraction c implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" @@ -178,6 +181,7 @@ c sets the coefficients of the given mapped contraction c implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" @@ -244,6 +248,7 @@ c returns the r-exponents of a given mapped contraction c implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" @@ -295,6 +300,7 @@ c sets the exponents to the input array for a given mapped contraction c implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" diff --git a/src/basis/bas_blasP.F b/src/basis/bas_blasP.F index 166e4a7b4f..e7ccca9b51 100644 --- a/src/basis/bas_blasP.F +++ b/src/basis/bas_blasP.F @@ -1,7 +1,7 @@ * * routines from basisP.F that use blas calls * -* $Id: bas_blasP.F,v 1.7 1999-03-15 22:59:29 d3e129 Exp $ +* $Id: bas_blasP.F,v 1.8 1999-07-14 00:28:50 d3e129 Exp $ * *..................................................................... logical function bas_add_ucnt(basis, tag, l_value, ngen, nprim, @@ -9,6 +9,7 @@ implicit none #include "mafdecls.fh" #include "basdeclsP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "bas_exndcf_dec.fh" #include "ecpso_decP.fh" @@ -104,7 +105,8 @@ c if (.not.ma_free_heap(h_old)) call errquit & ('bas_add_ucnt: error freeing old exponents',911) endif - if (infbs_head(HEAD_NCONT,ind)+1 .gt. nucont_bsmx) then +* if (infbs_head(HEAD_NCONT,ind)+1 .gt. nucont_bsmx) then + if (infbs_head(HEAD_NCONT,ind) .gt. nucont_bsmx) then write(6,*) 'bas_add_ucnt: too many contractions ' bas_add_ucnt = .false. return @@ -195,6 +197,7 @@ c logical function bas_getu_coeff(basisin,icont,coeff) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" @@ -244,6 +247,7 @@ c logical function bas_getu_exponent(basisin,icont,exp) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" @@ -293,6 +297,7 @@ c logical function bas_setu_coeff(basisin,icont,coeff,ncoeff) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" @@ -351,6 +356,7 @@ c *..................................................................... logical function bas_setu_exponent(basisin,icont,exp,nexp) implicit none +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" diff --git a/src/basis/bas_checksum.F b/src/basis/bas_checksum.F index 90e5049281..1bb3219737 100644 --- a/src/basis/bas_checksum.F +++ b/src/basis/bas_checksum.F @@ -1,8 +1,9 @@ logical function bas_checksum(basisin, sum) implicit none * -* $Id: bas_checksum.F,v 1.2 1997-10-31 20:23:18 d3e129 Exp $ +* $Id: bas_checksum.F,v 1.3 1999-07-14 00:28:50 d3e129 Exp $ * +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" diff --git a/src/basis/bas_input.F b/src/basis/bas_input.F index 463cef7017..1903463817 100644 --- a/src/basis/bas_input.F +++ b/src/basis/bas_input.F @@ -1,5 +1,5 @@ subroutine bas_input(rtdb) -c $Id: bas_input.F,v 1.44 1998-09-08 09:10:21 d3e129 Exp $ +c $Id: bas_input.F,v 1.45 1999-07-14 00:28:50 d3e129 Exp $ implicit none #include "rtdb.fh" #include "context.fh" @@ -281,6 +281,7 @@ c #include "geom.fh" #include "inp.fh" #include "baslibraryP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "ecpso_decP.fh" @@ -454,6 +455,7 @@ c implicit none #include "stdio.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basdeclsP.fh" #include "basP.fh" #include "geom.fh" @@ -479,7 +481,7 @@ c logical o_basis logical rex_okay logical ostat_f, ostat_field, ostat_split - parameter (cont_max = 30, prim_max = 30) + parameter (cont_max = nw_max_gen_con, prim_max = nw_max_prim) double precision expnt(prim_max), coeff(prim_max,cont_max), $ etmp(prim_max), ctmp(prim_max), & rex(prim_max), rex_tmp(prim_max) @@ -513,7 +515,7 @@ c & call errquit & ('bas_input_cont: sp shell requires exactly 2 coeffs',ngen) c - do iprim = 1, prim_max + do iprim = 1, (prim_max+1) c if (oIs_ecp.or.oIs_so) then ostat_f = inp_f(rex(iprim)) @@ -527,6 +529,8 @@ c If cannot read the first field as an exponent then c it is the end of this contraction c goto 30 + else if (iprim.gt.prim_max) then + continue ! drop out of loop without any assignment else if (expnt(iprim) .le. 0.0d0) then call errquit('bas_input_cont: invalid exponent', 0) else @@ -657,6 +661,7 @@ c implicit none #include "bas.fh" #include "basdeclsP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geom.fh" #include "inp.fh" @@ -1019,6 +1024,7 @@ c subroutine bas_ecce_print_basis(basisin,module_id) implicit none #include "basdeclsP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "ecpso_decP.fh" #include "bas_exndcf_dec.fh" diff --git a/src/basis/bas_staticP.fh b/src/basis/bas_staticP.fh index 86be733bdd..1800439fac 100644 --- a/src/basis/bas_staticP.fh +++ b/src/basis/bas_staticP.fh @@ -1,20 +1,18 @@ -c $Id: bas_staticP.fh,v 1.9 1998-04-29 07:29:51 d3e129 Exp $ +c $Id: bas_staticP.fh,v 1.10 1999-07-14 00:28:50 d3e129 Exp $ c:bas_staticP.fh c c Maximum parameter definitions for static "in-core" data structure c - Integer nbasis_bsmx, ntags_bsmx, nucont_bsmx, mxbs_exndcf + Integer nbasis_bsmx, ntags_bsmx, nucont_bsmx Integer nbasis_rtdb_mx - Parameter (nbasis_bsmx = 4) + Parameter (nbasis_bsmx = nw_max_basis_sets) Parameter (nbasis_rtdb_mx = 10*nbasis_bsmx) - Parameter (ntags_bsmx = 20) -c.................................. assume average of 8 contractions per tag - Parameter (nucont_bsmx = 8*ntags_bsmx ) -c..........................! 300 prims, 5:3|coeff:exp ratio, per tag - Parameter (mxbs_exndcf = (300+500)*ntags_bsmx) + Parameter (ntags_bsmx = nw_max_unq_tags) + Parameter (nucont_bsmx = nw_max_shells) c Integer nbasis_assoc_max parameter (nbasis_assoc_max = 2) c - integer nat_mx, ncont_mx ! nat_mx should agree with max_cent in geomP.fh - parameter (nat_mx=500, ncont_mx = nucont_bsmx*32) + integer nat_mx, ncont_mx + parameter (nat_mx=nw_max_atom, ncont_mx = nw_max_shells) +* diff --git a/src/basis/basis.F b/src/basis/basis.F index a1742c1947..746973b79f 100644 --- a/src/basis/basis.F +++ b/src/basis/basis.F @@ -1,5 +1,5 @@ logical function bas_version() -c $Id: basis.F,v 1.88 1999-07-08 19:10:51 d3e129 Exp $ +c $Id: basis.F,v 1.89 1999-07-14 00:28:51 d3e129 Exp $ c c: Routine that calclulates the size of the common block structures c used in the basis set object and the mapped representation object. @@ -7,6 +7,7 @@ c:input none c:output always true. c implicit none +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" c @@ -120,6 +121,7 @@ c creates a handle and marks it active in the in-core data structure c implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "inp.fh" @@ -240,6 +242,7 @@ c implicit none #include "mafdecls.fh" #include "basdeclsP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "bas_exndcf_dec.fh" #include "ecpso_decP.fh" @@ -323,6 +326,7 @@ c c Checks to see if a basis set handle is valid c implicit none +#include "nwc_const.fh" #include "basP.fh" c:passed integer basisin ! [input] handle @@ -350,6 +354,7 @@ c Checks to see if a basis set handle is valid c implicit none #include "basdeclsP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "ecpso_decP.fh" #include "inp.fh" @@ -378,6 +383,7 @@ c Checks to see if a basis set handle is valid c implicit none #include "basdeclsP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "ecpso_decP.fh" #include "inp.fh" @@ -406,6 +412,7 @@ c c routine to load the rtdb with 321g basis sets for atoms 1-20 c H to Ca #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "bas_exndcf_dec.fh" @@ -733,6 +740,7 @@ c implicit none #include "stdio.fh" #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "inp.fh" @@ -876,6 +884,7 @@ c routine to print unique basis information that is in core c implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "inp.fh" @@ -1141,6 +1150,7 @@ c shells, basis functions, and centers. c #include "rtdb.fh" #include "mafdecls.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "geom.fh" #include "context.fh" @@ -1316,6 +1326,7 @@ c c #include "mafdecls.fh" #include "rtdb.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "geom.fh" #include "context.fh" @@ -1808,6 +1819,7 @@ c routine that does an incore basis set store to the rtdb c #include "mafdecls.fh" #include "basdeclsP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "ecpso_decP.fh" c::passed @@ -1862,6 +1874,7 @@ c the rtdb. c #include "mafdecls.fh" #include "basdeclsP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "inp.fh" #include "rtdb.fh" @@ -1956,6 +1969,7 @@ c c calculate, return and store high angular momentem function c for given basis. c +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" c::functions @@ -1997,6 +2011,7 @@ c logical function gbs_map_clear(basisin) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "bas_ibs_dec.fh" @@ -2089,6 +2104,7 @@ c c prints the basis set <-> geometry mapping information c #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" @@ -2202,6 +2218,7 @@ c output to rtdb info about known basis sets c implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "rtdb.fh" c @@ -2225,6 +2242,7 @@ c c add basis set name to known basis set list on rtdb c #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "rtdb.fh" #include "inp.fh" @@ -2274,6 +2292,7 @@ c c routine to print active all basis set(s) information c implicit none +#include "nwc_const.fh" #include "basP.fh" c::function logical bas_print @@ -2299,6 +2318,7 @@ c for diagnostic and debugging purposes c implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "rtdb.fh" #include "inp.fh" @@ -2329,6 +2349,7 @@ c c returns the center for a given mapped contraction c #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "bas_ibs_dec.fh" @@ -2365,6 +2386,7 @@ c c returns the UNIQUE center for a given mapped contraction c #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "bas_ibs_dec.fh" @@ -2403,6 +2425,7 @@ c in ifirst and the last basis function index in ilast c implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "bas_ibs_dec.fh" @@ -2474,6 +2497,7 @@ c returns the mapped contraction range on a given center c implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "geom.fh" @@ -2527,6 +2551,7 @@ c routine to return the center of a given basis function c implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "geom.fh" @@ -2577,6 +2602,7 @@ c basis function index c implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "bas_ibs_dec.fh" @@ -2624,6 +2650,7 @@ c c returns the total number of basis functions of the mapped basis set. c implicit none +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" c::function @@ -2650,6 +2677,7 @@ c c returns the total number of primitives of the mapped basis set. c implicit none +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" c::function @@ -2676,6 +2704,7 @@ c c returns the total number of coeffsof the mapped basis set. c implicit none +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" c::function @@ -2702,6 +2731,7 @@ c c returns the name and translated name of the basis set c implicit none +#include "nwc_const.fh" #include "basP.fh" #include "inp.fh" c::functions @@ -2732,6 +2762,7 @@ c *..................................................................... logical function bas_cont_tag(basisin,icont,tagout) implicit none +#include "nwc_const.fh" #include "basP.fh" #include "stdio.fh" #include "mafdecls.fh" @@ -2767,6 +2798,7 @@ c returns the generic information about the given mapped contraction c implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" @@ -2826,6 +2858,7 @@ c returns the total number of mapped contractions/shells for the c given basis set c implicit none +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" @@ -2856,6 +2889,7 @@ c c calculate, return and store maximum basis function block size c for all contractions in a given basis. c +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" c::functions @@ -2903,6 +2937,7 @@ c calculate, return and store maximum basis function block size c for all contractions in a given basis. c #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geom.fh" #include "basdeclsP.fh" @@ -2956,6 +2991,7 @@ c *..................................................................... logical function bas_geom(basisin,geom) implicit none +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" @@ -2978,6 +3014,7 @@ c *..................................................................... logical function bas_ncoef_cn_max(basisin, ncoef_max) implicit none +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" integer basisin ! [input] basis set handle @@ -3001,6 +3038,7 @@ c *..................................................................... logical function bas_nprim_cn_max(basisin, nprim_max) implicit none +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" integer basisin ! [input] basis set handle @@ -3024,6 +3062,7 @@ c *..................................................................... logical function bas_norm_get(basisin,norm_id) implicit none +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" c @@ -3039,6 +3078,7 @@ c *..................................................................... logical function bas_norm_set(basisin,norm_id) implicit none +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" c @@ -3059,6 +3099,7 @@ c *..................................................................... logical function bas_norm_print(basisin) implicit none +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "stdio.fh" @@ -3091,6 +3132,7 @@ c routine to print unique ecpid information that is in core c implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "inp.fh" @@ -3210,6 +3252,7 @@ c routine to print unique soid information that is in core c implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "inp.fh" @@ -3320,6 +3363,7 @@ c *..................................................................... logical function bas_set_ecp_name(basisin,ecp_name) implicit none +#include "nwc_const.fh" #include "basP.fh" integer basisin character*(*) ecp_name @@ -3331,6 +3375,7 @@ c *..................................................................... logical function bas_set_so_name(basisin,so_name) implicit none +#include "nwc_const.fh" #include "basP.fh" integer basisin character*(*) so_name @@ -3342,6 +3387,7 @@ c *..................................................................... logical function bas_get_ecp_name(basisin,ecp_name) implicit none +#include "nwc_const.fh" #include "basP.fh" integer basisin character*(*) ecp_name @@ -3353,6 +3399,7 @@ c *..................................................................... logical function bas_get_so_name(basisin,so_name) implicit none +#include "nwc_const.fh" #include "basP.fh" integer basisin character*(*) so_name @@ -3364,6 +3411,7 @@ c *..................................................................... logical function bas_set_ecp_handle(basisin,ecp_handle) implicit none +#include "nwc_const.fh" #include "basP.fh" integer basisin integer ecp_handle @@ -3375,6 +3423,7 @@ c *..................................................................... logical function bas_get_ecp_handle(basisin,ecp_handle) implicit none +#include "nwc_const.fh" #include "basP.fh" integer basisin integer ecp_handle @@ -3390,6 +3439,7 @@ c *..................................................................... logical function ecp_set_parent_handle(ecp_handle,basis_handle) implicit none +#include "nwc_const.fh" #include "basP.fh" integer ecp_handle integer basis_handle @@ -3412,6 +3462,7 @@ c *..................................................................... logical function ecp_get_parent_handle(ecp_handle,basis_handle) implicit none +#include "nwc_const.fh" #include "basP.fh" integer ecp_handle integer basis_handle @@ -3435,6 +3486,7 @@ c *..................................................................... logical function bas_set_so_handle(basisin,so_handle) implicit none +#include "nwc_const.fh" #include "basP.fh" integer basisin integer so_handle @@ -3446,6 +3498,7 @@ c *..................................................................... logical function bas_get_so_handle(basisin,so_handle) implicit none +#include "nwc_const.fh" #include "basP.fh" integer basisin integer so_handle @@ -3461,6 +3514,7 @@ c *..................................................................... logical function so_set_parent_handle(so_handle,basis_handle) implicit none +#include "nwc_const.fh" #include "basP.fh" integer so_handle integer basis_handle @@ -3483,6 +3537,7 @@ c *..................................................................... logical function so_get_parent_handle(so_handle,basis_handle) implicit none +#include "nwc_const.fh" #include "basP.fh" integer so_handle integer basis_handle @@ -3508,6 +3563,7 @@ c implicit none #include "stdio.fh" #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "global.fh" @@ -3576,6 +3632,7 @@ c c::includes #include "stdio.fh" #include "inp.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" c::functions @@ -3772,6 +3829,7 @@ c end logical function bas_is_spherical(basisin) implicit none +#include "nwc_const.fh" #include "basP.fh" #include "stdio.fh" *::passed @@ -3796,6 +3854,7 @@ c implicit none #include "stdio.fh" #include "inp.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geobasmapP.fh" @@ -4309,6 +4368,7 @@ c returns the largest primitive exponent in the given basis set c #include "stdio.fh" #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" @@ -4360,6 +4420,7 @@ c returns the largest primitive exponent in the given basis set c #include "stdio.fh" #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" diff --git a/src/basis/basisP.F b/src/basis/basisP.F index d12e377fc9..ac9b0c18c4 100644 --- a/src/basis/basisP.F +++ b/src/basis/basisP.F @@ -1,6 +1,7 @@ subroutine print_exndcf(msg) implicit none -c $Id: basisP.F,v 1.20 1998-04-29 07:29:53 d3e129 Exp $ +c $Id: basisP.F,v 1.21 1999-07-14 00:28:51 d3e129 Exp $ +#include "nwc_const.fh" #include "basP.fh" character *(*) msg integer i,j @@ -16,6 +17,7 @@ c $Id: basisP.F,v 1.20 1998-04-29 07:29:53 d3e129 Exp $ logical function bas_add_ucnt_init(basisin) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "bas_exndcf_dec.fh" integer basisin @@ -42,6 +44,7 @@ c logical function bas_add_ucnt_tidy(basisin) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "basP.fh" #include "bas_exndcf_dec.fh" integer basisin @@ -66,6 +69,7 @@ c logical function bas_set_ecp_basis(basis) implicit none #include "basdeclsP.fh" +#include "nwc_const.fh" #include "basP.fh" logical bas_check_handle external bas_check_handle @@ -84,6 +88,7 @@ c logical function bas_set_so_basis(basis) implicit none #include "basdeclsP.fh" +#include "nwc_const.fh" #include "basP.fh" logical bas_check_handle external bas_check_handle @@ -102,6 +107,7 @@ c logical function ecp_set_num_elec(ecpid,tag,num_elec,stdtag) implicit none #include "basdeclsP.fh" +#include "nwc_const.fh" #include "basP.fh" *functions:: logical ecp_check_handle @@ -137,6 +143,7 @@ c logical function ecp_get_num_elec(ecpid,tag,num_elec) implicit none #include "basdeclsP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "stdio.fh" *functions:: @@ -176,6 +183,7 @@ c logical function bas_add_utag(basisin, tag, stdtag, itag) implicit none #include "basdeclsP.fh" +#include "nwc_const.fh" #include "basP.fh" #include "inp.fh" integer basisin ! [input] basis handle @@ -228,6 +236,7 @@ c *..................................................................... subroutine bas_err_info(info) implicit none +#include "nwc_const.fh" #include "basP.fh" c character*(*) info ! [input] @@ -273,6 +282,7 @@ c logical function bas_ucontinfo(basisin,icont,itype, & nprimo,ngeno,sphcart) implicit none +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" @@ -319,6 +329,7 @@ c *..................................................................... logical function bas_unumcont(basisin,numcont) implicit none +#include "nwc_const.fh" #include "basP.fh" #include "geobasmapP.fh" #include "basdeclsP.fh" @@ -348,6 +359,7 @@ c Block data structure to initialize the common block variables in the c internal basis set object data structures c implicit none +#include "nwc_const.fh" #include "basP.fh" c data nbasis_rtdb /0/ @@ -368,6 +380,7 @@ c c types 0->S, 1->P, 2->D, 3->F etc. -1->SP -2->SPD c implicit none +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" c:: function @@ -409,6 +422,7 @@ c *..................................................................... logical function bas_set_spherical(basisin, ospherical) implicit none +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" c @@ -432,6 +446,7 @@ c *..................................................................... logical function bas_get_spherical(basisin, is_spherical) implicit none +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" c @@ -461,6 +476,7 @@ c #include "rtdb.fh" #include "context.fh" #include "inp.fh" +#include "nwc_const.fh" #include "basP.fh" c::functions logical bas_rtdb_in diff --git a/src/basis/libcheck.F b/src/basis/libcheck.F index 4d722a34b0..2a1f6fdb34 100644 --- a/src/basis/libcheck.F +++ b/src/basis/libcheck.F @@ -1,12 +1,13 @@ program libcheck -* $Id: libcheck.F,v 1.2 1998-01-09 01:32:22 d3e129 Exp $ +* $Id: libcheck.F,v 1.3 1999-07-14 00:28:52 d3e129 Exp $ implicit none #include "inp.fh" +#include "nwc_const.fh" character*5 btype character*40 name character*100 field integer pmax, cmax - parameter (pmax=30,cmax=30) + parameter (pmax=nw_max_prim,cmax=nw_max_gen_con) double precision ee(pmax),cc(pmax,cmax) integer rex(pmax) logical okay diff --git a/src/ddscf/ao_replicated.F b/src/ddscf/ao_replicated.F index a5fb8400c7..257cdb8e84 100644 --- a/src/ddscf/ao_replicated.F +++ b/src/ddscf/ao_replicated.F @@ -1,7 +1,7 @@ subroutine ao_replicated(geom, basis, nfock, jfac, kfac, $ tol2e, oskel, vg_dens, vg_fock) c -c $Id: ao_replicated.F,v 1.35 1999-05-09 18:31:21 d3g681 Exp $ +c $Id: ao_replicated.F,v 1.36 1999-07-14 00:28:52 d3e129 Exp $ c implicit none #include "mafdecls.fh" @@ -223,6 +223,7 @@ c $ jfac, kfac, tol2e, oskel, dens, fock, rdens, $ plist, ps, qdim, q4, ijkl, tdim, pinfo) implicit none +#include "nwc_const.fh" #include "geom.fh" #include "bas.fh" #include "global.fh" @@ -275,9 +276,9 @@ c common/fred/nqdone, neri_done, neri_direct, neri_cached, ntreq c integer cnmax - parameter (cnmax=2048) ! Max no. of shells and centers - integer cntoce(cnmax) ! Map from contractions to centers - integer cntobfr(2,cnmax) ! Map from contractions to bf range + parameter (cnmax=nw_max_shells) ! Max no. of shells + integer cntoce(cnmax) ! Map from contractions to centers + integer cntobfr(2,cnmax) ! Map from contractions to bf range c integer nops ! No. of group operators = max value of q4 double precision dnops, dentol_pairs diff --git a/src/ddscf/fock_2e_a.F b/src/ddscf/fock_2e_a.F index 485831297f..38be60e351 100644 --- a/src/ddscf/fock_2e_a.F +++ b/src/ddscf/fock_2e_a.F @@ -1,6 +1,6 @@ block data cfock_data c -c$Id: fock_2e_a.F,v 1.26 1998-07-13 23:41:17 d3g681 Exp $ +c$Id: fock_2e_a.F,v 1.27 1999-07-14 00:28:53 d3e129 Exp $ c #include "cfock.fh" data task_bf/-1/ ! Chunking of funstions per task @@ -22,7 +22,7 @@ c see scf_init for input of task_chunks etc. $ blocks, nblock) implicit none c -c $Id: fock_2e_a.F,v 1.26 1998-07-13 23:41:17 d3g681 Exp $ +c $Id: fock_2e_a.F,v 1.27 1999-07-14 00:28:53 d3e129 Exp $ c #include "tcgmsg.fh" #include "global.fh" @@ -32,6 +32,7 @@ c #include "sym.fh" #include "util.fh" #include "cscfps.fh" +#include "nwc_const.fh" c integer geom, basis integer nfock @@ -101,7 +102,7 @@ c ncomputed = 0 if (.not. geom_ncent(geom, natoms)) call errquit $ ('fock_2e: geom_ncent failed', 0) - if (natoms .gt. 1000) call errquit + if (natoms .gt. nw_max_atom) call errquit $ ('fock_2e: hard dimension failed', natoms) c c How many processors are there? diff --git a/src/ddscf/fock_2e_task.F b/src/ddscf/fock_2e_task.F index 9c1ee18792..8fd6998318 100644 --- a/src/ddscf/fock_2e_task.F +++ b/src/ddscf/fock_2e_task.F @@ -15,7 +15,7 @@ #include "cscfps.fh" #include "sym.fh" c -c $Id: fock_2e_task.F,v 1.29 1998-01-14 10:27:19 d3e129 Exp $ +c $Id: fock_2e_task.F,v 1.30 1999-07-14 00:28:53 d3e129 Exp $ c c Given an block of atomic quartets, fetch the necessary blocks c of the density matrices, call fock_2e_b to add in @@ -168,6 +168,7 @@ c $ fij, fik, fli, fjk, flj, flk, $ tmp, tol2e, dentol, oij, okl, oikjl) implicit none +#include "nwc_const.fh" #include "schwarz.fh" #include "bas.fh" #include "cfock.fh" @@ -228,7 +229,7 @@ c double precision q4_at(max_at,max_at,max_at,max_at) c integer maxcn - parameter (maxcn = 3000) + parameter (maxcn = nw_max_shells) integer cn_to_ce(maxcn) c logical status diff --git a/src/ddscf/localize.F b/src/ddscf/localize.F index 1008a50d63..b9772eff1c 100644 --- a/src/ddscf/localize.F +++ b/src/ddscf/localize.F @@ -192,6 +192,7 @@ c subroutine localizePM(basis, c, sc, nloc, iloc, nbf, nmo, $ g_c, g_sc) implicit none +#include "nwc_const.fh" #include "mafdecls.fh" #include "global.fh" #include "geom.fh" @@ -204,7 +205,8 @@ c double precision c(nbf, 2), sc(nbf, 2) integer g_c, g_sc integer maxat, nlist - parameter (maxat = 1000) +*............................ these should be dynamically allocated ? + parameter (maxat = nw_max_atom) integer list(maxat) double precision pop(maxat) c @@ -217,6 +219,9 @@ c $ ('localize: basis ', 0) if (.not. geom_ncent(geom, natoms)) call errquit $ ('localize: geom',0) +c + if (natoms.gt.maxat) call errquit + & ('localize: maxat too small ', 911) c tol = 1d-8 gamma_tol = 1d-10 @@ -385,6 +390,7 @@ c subroutine localizeFB(basis, c, uc, nloc, iloc, nbf, nmo, $ g_c, g_uc) implicit none +#include "nwc_const.fh" #include "mafdecls.fh" #include "global.fh" #include "geom.fh" @@ -403,9 +409,18 @@ c double precision u21 integer nrot, set, pair, neven, x, natoms integer maxat, nlist - parameter (maxat = 1000) +*............................ these should be dynamically allocated ? + parameter (maxat = nw_max_atom) integer list(maxat) double precision pop(maxat), qas +c + if (.not. bas_geom(basis, geom)) call errquit + $ ('localize: basis ', 0) + if (.not. geom_ncent(geom, natoms)) call errquit + $ ('localize: geom',0) +c + if (natoms.gt.maxat) call errquit + & ('localize: maxat too small ', 911) c tol = 1d-8 gamma_tol = 1d-10 @@ -535,11 +550,6 @@ c end do c 1000 continue -c - if (.not. bas_geom(basis, geom)) call errquit - $ ('localize: basis ', 0) - if (.not. geom_ncent(geom, natoms)) call errquit - $ ('localize: geom',0) c c Analyze localization of each mo c diff --git a/src/develop/kgdtest.F b/src/develop/kgdtest.F index 50f9566a93..ccb9af2cde 100644 --- a/src/develop/kgdtest.F +++ b/src/develop/kgdtest.F @@ -1,4 +1,4 @@ -c $Id: kgdtest.F,v 1.4 1998-10-27 20:42:29 jhvan Exp $ +c $Id: kgdtest.F,v 1.5 1999-07-14 00:28:53 d3e129 Exp $ logical function kgdtest (rtdb) implicit none #include "mafdecls.fh" @@ -42,6 +42,7 @@ c #include "context.fh" #include "geom.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" diff --git a/src/develop/rak20.F b/src/develop/rak20.F index 575daac355..08293e796e 100644 --- a/src/develop/rak20.F +++ b/src/develop/rak20.F @@ -1,6 +1,6 @@ logical function task_pderiv(rtdb) * -* $Id: rak20.F,v 1.5 1998-10-26 16:12:11 d3e129 Exp $ +* $Id: rak20.F,v 1.6 1999-07-14 00:28:53 d3e129 Exp $ * *********************************************************************** * This is about the nuclear coordinate derivatives of multicenter @@ -250,6 +250,7 @@ c & buf,bufp,bufm,scr,p1c,p1fd,xyz) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "bas.fh" #include "stdio.fh" @@ -427,6 +428,7 @@ c & buf,bufp,bufm,scr,ovc,ovfd,xyz) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "bas.fh" #include "stdio.fh" @@ -644,6 +646,7 @@ c & buf,bufp,bufm,scr,kec,kefd,xyz) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "bas.fh" #include "stdio.fh" @@ -860,6 +863,7 @@ c & buf,bufp,bufm,scr,pec,pefd,xyz) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "bas.fh" #include "stdio.fh" @@ -1086,6 +1090,7 @@ c & buf,bufp,bufm,scr,eri2c,eri2fd,xyz) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "bas.fh" #include "stdio.fh" @@ -1303,6 +1308,7 @@ c & buf,bufp,bufm,scr,eri3c,eri3fd,xyz) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "bas.fh" #include "stdio.fh" @@ -1563,6 +1569,7 @@ c & buf,bufp,bufm,scr,ov3c,ov3fd,xyz) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "bas.fh" #include "stdio.fh" @@ -1813,6 +1820,7 @@ c & buf,bufp,bufm,scr,mp3c,mp3fd,xyz) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "bas.fh" #include "stdio.fh" @@ -2331,6 +2339,7 @@ c & buf,bufp,bufm,scr,eri3,eri3t,xyz) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "bas.fh" #include "stdio.fh" @@ -2502,6 +2511,7 @@ c & buf,bufp,bufm,scr,eri3,eri3t,xyz) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "bas.fh" #include "stdio.fh" diff --git a/src/develop/rak23.F b/src/develop/rak23.F index 0ccaafd6df..8ec27bb34d 100644 --- a/src/develop/rak23.F +++ b/src/develop/rak23.F @@ -137,6 +137,7 @@ c #include "mafdecls.fh" #include "stdio.fh" #include "bas.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "inp.fh" c::functions diff --git a/src/develop/rak25.F b/src/develop/rak25.F index dd886eaee3..414970c19a 100644 --- a/src/develop/rak25.F +++ b/src/develop/rak25.F @@ -1,6 +1,6 @@ logical function task_ecp_deriv_check(rtdb) implicit none -* $Id: rak25.F,v 1.3 1999-03-17 14:49:40 d3e129 Exp $ +* $Id: rak25.F,v 1.4 1999-07-14 00:28:53 d3e129 Exp $ c #include "stdio.fh" #include "mafdecls.fh" @@ -111,6 +111,7 @@ c & grad, fdgrad, buf, buf3, scr, bufp, bufm, & bufpp, bufmm, xyz) implicit none +#include "nwc_const.fh" #include "mafdecls.fh" #include "geom.fh" #include "geomP.fh" diff --git a/src/develop/rak26.F b/src/develop/rak26.F index 338601b4fd..d58adb8fd0 100644 --- a/src/develop/rak26.F +++ b/src/develop/rak26.F @@ -1,6 +1,6 @@ logical function task_ecp_print_integrals(rtdb) implicit none -* $Id: rak26.F,v 1.1 1999-03-18 01:54:10 d3e129 Exp $ +* $Id: rak26.F,v 1.2 1999-07-14 00:28:54 d3e129 Exp $ c #include "stdio.fh" #include "mafdecls.fh" @@ -79,6 +79,7 @@ c & geom, basis, nbf, nat, nshell, szb, szs, & zint,buf,scr) implicit none +#include "nwc_const.fh" #include "mafdecls.fh" #include "geom.fh" #include "geomP.fh" diff --git a/src/develop/rak27.F b/src/develop/rak27.F index 4139fb876f..96e9a79573 100644 --- a/src/develop/rak27.F +++ b/src/develop/rak27.F @@ -1,6 +1,6 @@ logical function task_hondo_deriv_check(rtdb) implicit none -* $Id: rak27.F,v 1.1 1999-04-09 23:09:27 windus Exp $ +* $Id: rak27.F,v 1.2 1999-07-14 00:28:54 d3e129 Exp $ c c For testing hondo gradient integrals. It is currently set up to test c the potential derivative integrals. Comments are sprinkled through the @@ -114,6 +114,7 @@ c & bufpp, bufmm, xyz) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "geom.fh" #include "geomP.fh" #include "basdeclsP.fh" diff --git a/src/develop/rak30.F b/src/develop/rak30.F index 1de38c6b8a..3bf129f27f 100644 --- a/src/develop/rak30.F +++ b/src/develop/rak30.F @@ -138,6 +138,7 @@ c #include "mafdecls.fh" #include "stdio.fh" #include "bas.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "inp.fh" c::functions diff --git a/src/develop/raktest.F b/src/develop/raktest.F index 432cc8a501..d83542bebc 100644 --- a/src/develop/raktest.F +++ b/src/develop/raktest.F @@ -1,6 +1,6 @@ logical function raktest(rtdb) implicit none -c $Id: raktest.F,v 1.91 1999-07-08 19:10:52 d3e129 Exp $ +c $Id: raktest.F,v 1.92 1999-07-14 00:28:54 d3e129 Exp $ #include "mafdecls.fh" #include "rtdb.fh" #include "context.fh" @@ -1150,6 +1150,7 @@ c #include "context.fh" #include "geom.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" @@ -1657,6 +1658,7 @@ c raktest = 4 #include "rtdb.fh" #include "geom.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "mafdecls.fh" c @@ -1722,6 +1724,7 @@ c raktest = 5 #include "rtdb.fh" #include "geom.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "mafdecls.fh" c @@ -2926,6 +2929,7 @@ c #include "mafdecls.fh" #include "geom.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" @@ -3359,6 +3363,7 @@ c implicit none #include "mafdecls.fh" #include "bas.fh" +#include "nwc_const.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" @@ -3942,6 +3947,7 @@ c & nbf,nat,cmaster,basis,geom) implicit none #include "mafdecls.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "geom.fh" #include "bas.fh" @@ -5201,6 +5207,7 @@ c #include "global.fh" #include "mafdecls.fh" #include "rtdb.fh" +#include "nwc_const.fh" #include "int_nbf.fh" c::functions logical spcart_init diff --git a/src/driver/coptopt.fh b/src/driver/coptopt.fh index ee4d937e71..7a4fdd7815 100644 --- a/src/driver/coptopt.fh +++ b/src/driver/coptopt.fh @@ -10,7 +10,7 @@ c c These parameter definitions from geomP.fh and soon to be from c a standard include file integer max_cent, max_nzvar, max_izmat - parameter (max_cent = 500) + parameter (max_cent = nw_max_atom) parameter (max_nzvar = 3*max_cent) parameter (max_izmat = 4*max_nzvar) c diff --git a/src/driver/driver_input.F b/src/driver/driver_input.F index cb7e8907d9..b387e30108 100644 --- a/src/driver/driver_input.F +++ b/src/driver/driver_input.F @@ -1,6 +1,7 @@ subroutine driver_input(rtdb) implicit none #include "inp.fh" +#include "nwc_const.fh" #include "coptopt.fh" #include "rtdb.fh" #include "mafdecls.fh" diff --git a/src/driver/opt_drv.F b/src/driver/opt_drv.F index 1e9aea52d5..4f2d5dffd3 100644 --- a/src/driver/opt_drv.F +++ b/src/driver/opt_drv.F @@ -4,6 +4,7 @@ #include "mafdecls.fh" #include "stdio.fh" #include "util.fh" +#include "nwc_const.fh" #include "coptopt.fh" #include "rtdb.fh" #include "geom.fh" @@ -197,6 +198,7 @@ c end subroutine driver_tfgx(geom) implicit none +#include "nwc_const.fh" #include "coptopt.fh" #include "mafdecls.fh" #include "util.fh" @@ -257,6 +259,7 @@ c #include "global.fh" #include "geom.fh" #include "rtdb.fh" +#include "nwc_const.fh" #include "coptopt.fh" c integer rtdb, geom @@ -270,10 +273,10 @@ c double precision zero parameter (zero=0.0d+00) integer mxatom, mxcart, mxzmat, mxcoor - parameter (mxatom=500) + parameter (mxatom=nw_max_atom) parameter (mxcart=3*mxatom) - parameter (mxzmat=1500) - parameter (mxcoor=1500) + parameter (mxzmat=nw_max_zmat) + parameter (mxcoor=nw_max_coor) c c These commons are used in the internal coordinate guess c @@ -420,11 +423,12 @@ c SUBROUTINE HND_OPT_HSS_INIT_ZMT(HSSQ,NINT,ZMAT,IZMAT,SOME, $ bscale, ascale, tscale) IMPLICIT DOUBLE PRECISION(A-H,O-Z) +#include "nwc_const.fh" PARAMETER (ZERO=0.0D+00, ONE=1.0D+00, 1 QUARTR=0.25D+00, PT5=0.5D+00, 2 THIRD=ONE/3.0D+00, TOHB2=6.423D-02, 3 TOANGS=0.52917724924D+00) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=nw_max_atom) LOGICAL OUT LOGICAL SOME LOGICAL DBUG @@ -812,6 +816,7 @@ c end subroutine driver_initialize(rtdb, geom) implicit none +#include "nwc_const.fh" #include "coptopt.fh" #include "geom.fh" #include "rtdb.fh" @@ -1168,6 +1173,7 @@ c end subroutine driver_hessian_update() implicit none +#include "nwc_const.fh" #include "coptopt.fh" #include "util.fh" #include "mafdecls.fh" @@ -1245,6 +1251,7 @@ c end subroutine driver_opt_search_dir(geom) implicit none +#include "nwc_const.fh" #include "coptopt.fh" #include "mafdecls.fh" #include "global.fh" @@ -1482,6 +1489,7 @@ c end subroutine driver_line_search1(rtdb,geom) implicit none +#include "nwc_const.fh" #include "coptopt.fh" #include "geom.fh" #include "util.fh" @@ -1610,6 +1618,7 @@ c end subroutine driver_line_search2(rtdb,geom) implicit none +#include "nwc_const.fh" #include "coptopt.fh" #include "geom.fh" #include "util.fh" @@ -1735,6 +1744,7 @@ c implicit none #include "geom.fh" #include "rtdb.fh" +#include "nwc_const.fh" #include "coptopt.fh" #include "mafdecls.fh" integer rtdb, geom @@ -1778,6 +1788,7 @@ c end subroutine driver_take_step(rtdb, geom) implicit none +#include "nwc_const.fh" #include "coptopt.fh" #include "geom.fh" #include "rtdb.fh" @@ -1860,6 +1871,7 @@ c end subroutine driver_print(geom, istep) implicit none +#include "nwc_const.fh" #include "coptopt.fh" #include "global.fh" #include "util.fh" @@ -1927,6 +1939,7 @@ c end logical function driver_converged() implicit none +#include "nwc_const.fh" #include "coptopt.fh" c c Return true if we have converged @@ -1949,6 +1962,7 @@ c subroutine driver_cart_pmat(rtdb, geom) implicit none #include "rtdb.fh" +#include "nwc_const.fh" #include "coptopt.fh" #include "geom.fh" #include "mafdecls.fh" @@ -2082,6 +2096,7 @@ c end subroutine driver_project_hess_grad(hess, pg) implicit none +#include "nwc_const.fh" #include "coptopt.fh" #include "mafdecls.fh" double precision @@ -2149,6 +2164,7 @@ c end subroutine driver_compute_info() implicit none +#include "nwc_const.fh" #include "coptopt.fh" c c Compute stuff used for printing and convergence tests @@ -2182,6 +2198,7 @@ c implicit none #include "mafdecls.fh" #include "global.fh" +#include "nwc_const.fh" #include "coptopt.fh" #include "inp.fh" c @@ -2265,6 +2282,7 @@ c subroutine driver_sad_search_dir(rtdb,geom,istep) implicit none #include "rtdb.fh" +#include "nwc_const.fh" #include "coptopt.fh" #include "mafdecls.fh" #include "global.fh" @@ -2661,6 +2679,7 @@ c end subroutine driver_symmetrize_step(geom) implicit none +#include "nwc_const.fh" #include "coptopt.fh" #include "mafdecls.fh" integer geom @@ -2700,6 +2719,7 @@ c end subroutine driver_compute_actual_step(geom) implicit none +#include "nwc_const.fh" #include "coptopt.fh" #include "geom.fh" integer geom diff --git a/src/geom/geom.F b/src/geom/geom.F index 4115024649..e23fb67036 100644 --- a/src/geom/geom.F +++ b/src/geom/geom.F @@ -1,6 +1,7 @@ block data geom_data -C$Id: geom.F,v 1.91 1999-06-28 15:50:57 d3g681 Exp $ +C$Id: geom.F,v 1.92 1999-07-14 00:28:56 d3e129 Exp $ implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer i ! For implied do in data staements @@ -83,6 +84,7 @@ c end logical function geom_check_handle(geom, msg) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -100,6 +102,7 @@ c end logical function geom_check_cent(geom, msg, icent) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -119,6 +122,7 @@ c end logical function geom_rtdb_in(rtdb) implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "rtdb.fh" #include "mafdecls.fh" @@ -148,6 +152,7 @@ c end logical function geom_rtdb_out(rtdb) implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "rtdb.fh" #include "mafdecls.fh" @@ -167,6 +172,7 @@ c end logical function geom_rtdb_add(rtdb, name) implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "rtdb.fh" #include "mafdecls.fh" @@ -214,6 +220,7 @@ c end subroutine geom_err_info(info) implicit none +#include "nwc_const.fh" #include "geomP.fh" c character*(*) info ! [input] @@ -250,6 +257,7 @@ c logical function geom_rtdb_load(rtdb, geom, name) implicit none #include "rtdb.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "mafdecls.fh" #include "inp.fh" @@ -524,6 +532,7 @@ c end subroutine geom_compute_values(geom) implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "util.fh" #include "inp.fh" @@ -596,6 +605,7 @@ c end logical function geom_include_bqbq(geom) implicit none +#include "nwc_const.fh" #include "geomP.fh" integer geom logical geom_check_handle @@ -608,6 +618,7 @@ c end logical function geom_set_bqbq(geom, value) implicit none +#include "nwc_const.fh" #include "geomP.fh" logical value integer geom @@ -622,6 +633,7 @@ c end logical function geom_rtdb_store(rtdb, geom, name) implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "rtdb.fh" #include "mafdecls.fh" @@ -849,6 +861,7 @@ c end logical function geom_rtdb_delete(rtdb, name) implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "rtdb.fh" #include "inp.fh" @@ -910,6 +923,7 @@ c end logical function geom_strip_sym(geom) implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "mafdecls.fh" c @@ -944,6 +958,7 @@ c end logical function geom_destroy(geom) implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "mafdecls.fh" c @@ -970,6 +985,7 @@ c end logical function geom_group_set(geom, group) implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "inp.fh" c @@ -993,6 +1009,7 @@ c logical function geom_vel_set(geom, vel) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -1008,6 +1025,7 @@ c end logical function geom_vel_get(geom, vel) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -1023,6 +1041,7 @@ c end logical function geom_cart_set(geom, ncent, t, c, q) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -1059,6 +1078,7 @@ c end logical function geom_cart_get(geom, ncent, t, c, q) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -1085,6 +1105,7 @@ c end logical function geom_cart_coords_get(geom, c) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -1107,6 +1128,7 @@ c end logical function geom_cart_coords_set(geom, c) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -1129,6 +1151,7 @@ c end logical function geom_cent_get(geom, icent, t, c, q) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -1155,6 +1178,7 @@ c end logical function geom_cent_set(geom, icent, t, c, q) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -1184,6 +1208,7 @@ c end logical function geom_ncent(geom, ncent) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -1198,6 +1223,7 @@ c end logical function geom_ncent_unique(geom, ncent) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -1212,6 +1238,7 @@ c end logical function geom_cent_tag(geom, icent, tag) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -1231,6 +1258,7 @@ c end logical function geom_efield_set(geom, ef) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -1242,6 +1270,7 @@ c call geom_set_values(geom) end logical function geom_efield_get(geom, ef) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -1268,6 +1297,7 @@ c end logical function geom_print_xyz(geom, unit) implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "util.fh" #include "inp.fh" @@ -1308,6 +1338,7 @@ c end logical function geom_print(geom) implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "util.fh" #include "inp.fh" @@ -1399,12 +1430,14 @@ c write(6,*) ' ----------- ' write(6,*) do icent = 1, ncenter(geom) - do jcent = 1, icent-1 - if (tags(icent,geom) .eq. tags(jcent,geom)) goto 765 - enddo - write(6,44) tags(icent,geom), geom_mass(icent,geom) - 44 format(' ',a16,' ',f10.6) - 765 enddo + if (abs(geom_mass(icent,geom)).lt.1.0d-07) goto 765 + do jcent = 1, icent-1 + if (tags(icent,geom) .eq. tags(jcent,geom)) goto 765 + enddo + write(6,44) tags(icent,geom), geom_mass(icent,geom) +44 format(' ',a16,' ',f10.6) +765 continue + enddo write(6,*) c write(6,41) erep(geom) @@ -1499,6 +1532,7 @@ c logical function geom_tag_to_element(tag, symbol, element, atn) implicit none #include "inp.fh" +#include "nwc_const.fh" #include "geomP.fh" character*2 symbols(nelements) character*16 elements(nelements) @@ -1620,6 +1654,7 @@ c end logical function geom_charge_center(geom) implicit none +#include "nwc_const.fh" #include "geomP.fh" integer geom ! [input] integer i, k @@ -1654,6 +1689,7 @@ c c end logical function geom_nuc_rep_energy(geom, energy) +#include "nwc_const.fh" #include "geomP.fh" integer geom ! [input] double precision energy ! [output] @@ -1668,6 +1704,7 @@ c c end logical function geom_nuc_charge(geom, total_charge) +#include "nwc_const.fh" #include "geomP.fh" integer geom ! [input] double precision total_charge ! [output] @@ -1764,6 +1801,7 @@ c---> new functions added on incorporation on symmetry and solid state codes c c logical function geom_systype_get(geom, itype) +#include "nwc_const.fh" #include "geomP.fh" integer geom ! [input] integer itype @@ -1781,6 +1819,7 @@ c end logical function geom_latvec_get(geom,vectors) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom,i ! [input] @@ -1798,6 +1837,7 @@ c end logical function geom_latang_get(geom,angles) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom,i ! [input] @@ -1815,6 +1855,7 @@ c end logical function geom_recipvec_get(geom,rvectors) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom,i ! [input] @@ -1832,6 +1873,7 @@ c end logical function geom_recipang_get(geom,rangles) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom,i ! [input] @@ -1848,6 +1890,7 @@ c end logical function geom_volume_get(geom,volume) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -1863,6 +1906,7 @@ c end logical function geom_amatrix_get(geom,amat) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom,i,j ! [input] @@ -1881,6 +1925,7 @@ c end logical function geom_bmatrix_get(geom,bmat) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom,i,j ! [input] @@ -1899,6 +1944,7 @@ c end logical function geom_amatinv_get(geom,amatinv) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom,i,j ! [input] @@ -1917,6 +1963,7 @@ c end logical function geom_uniquecent_get(geom,ncent,uniquecent) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom,ncent ! [input] @@ -1934,6 +1981,7 @@ c end logical function geom_get_user_scale(geom, scale) implicit none +#include "nwc_const.fh" #include "geomP.fh" integer geom ! [input] double precision scale ! [output] Conversion from user units to A.U. @@ -1958,6 +2006,7 @@ c end logical function geom_set_user_units(geom, units) implicit none +#include "nwc_const.fh" #include "geomP.fh" integer geom character*(*) units @@ -1971,6 +2020,7 @@ c end logical function geom_get_user_units(geom, units) implicit none +#include "nwc_const.fh" #include "geomP.fh" integer geom character*(*) units ! [output] @@ -2021,6 +2071,7 @@ c c RAK 11/95 PNNL/EMSL/HPCCG c implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer atn ! [input] atomic number of element @@ -2071,6 +2122,7 @@ c end logical function geom_masses_set(geom, ncent, masses) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] geometry handle @@ -2098,6 +2150,7 @@ c end logical function geom_masses_get(geom, ncent, masses) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] geometry handle @@ -2120,6 +2173,7 @@ c end logical function geom_mass_set(geom, icent, mass) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] geometry handle @@ -2144,6 +2198,7 @@ c end logical function geom_mass_get(geom, icent, mass) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] geometry handle @@ -2168,6 +2223,7 @@ c end logical function geom_set_ang2au(geom,value) implicit none +#include "nwc_const.fh" #include "geomP.fh" c::functions logical geom_check_handle @@ -2184,6 +2240,7 @@ c end logical function geom_get_ang2au(geom,value) implicit none +#include "nwc_const.fh" #include "geomP.fh" c::functions logical geom_check_handle @@ -2200,6 +2257,7 @@ c end logical function geom_set_au2ang(geom,value) implicit none +#include "nwc_const.fh" #include "geomP.fh" c::functions logical geom_check_handle @@ -2216,6 +2274,7 @@ c end logical function geom_get_au2ang(geom,value) implicit none +#include "nwc_const.fh" #include "geomP.fh" c::functions logical geom_check_handle @@ -2233,6 +2292,7 @@ c logical function geom_ecp_allset(geom,ncenter_in,oecp) implicit none c +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] geometry handle @@ -2258,6 +2318,7 @@ c logical function geom_ecp_allget(geom,ncenter_in,oecp) implicit none c +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] geometry handle @@ -2285,6 +2346,7 @@ c implicit none c #include "stdio.fh" +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] geometry handle @@ -2309,6 +2371,7 @@ c implicit none c #include "stdio.fh" +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] geometry handle @@ -2331,6 +2394,7 @@ c end logical function geom_ncent_ecp(geom, ncent_ecp) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -2350,6 +2414,7 @@ c end logical function geom_coords_ecp(geom, coords_ecp, ncent_in) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -2392,6 +2457,7 @@ c end logical function geom_any_ecp(geom) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom ! [input] @@ -2414,6 +2480,7 @@ c logical function geom_ecp_center_list(geom, num_ecp_cent, & ecp_cent) implicit none +#include "nwc_const.fh" #include "geomP.fh" logical geom_check_handle external geom_check_handle @@ -2443,6 +2510,7 @@ c end logical function geom_nuc_dipole(geom,dip) implicit none +#include "nwc_const.fh" #include "geomP.fh" integer geom ! [input] double precision dip(3) ! [output] Returns the nuclear dipole in AU @@ -4262,6 +4330,7 @@ c c Written by: R. A. Kendall, PNNL, December 1996 c #include "stdio.fh" +#include "nwc_const.fh" #include "geomP.fh" integer atn ! [input] atomic number of element double precision rcoval ! [output] estimate of covalent @@ -4333,6 +4402,7 @@ C data for 87-103 RA Kendall end logical function geom_create(geom, name) implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "inp.fh" c diff --git a/src/geom/geomP.fh b/src/geom/geomP.fh index 0aaac059a2..3535944d1f 100644 --- a/src/geom/geomP.fh +++ b/src/geom/geomP.fh @@ -1,5 +1,5 @@ * -* $Id: geomP.fh,v 1.28 1999-06-28 15:50:58 d3g681 Exp $ +* $Id: geomP.fh,v 1.29 1999-07-14 00:28:57 d3e129 Exp $ * c c Private fortran include file for the geometry routines @@ -110,10 +110,10 @@ c integer max_izmat, max_nzvar, max_zcoord c parameter (max_sym_ops = 192) - parameter (max_geom = 3) + parameter (max_geom = nw_max_geoms) parameter (max_geom_rtdb = 100) parameter (nelements = 103) - parameter (max_cent = 500) + parameter (max_cent = nw_max_atom) parameter (max_nzvar = 3*max_cent) parameter (max_izmat = 4*max_nzvar) parameter (max_zcoord = 16) ! For augmenting autoz diff --git a/src/geom/geom_1d.F b/src/geom/geom_1d.F index 6dca044665..f06bfacfd9 100644 --- a/src/geom/geom_1d.F +++ b/src/geom/geom_1d.F @@ -1,10 +1,11 @@ subroutine geom_1d(geom,c2au) * -* $Id: geom_1d.F,v 1.3 1997-11-04 10:04:22 d3e129 Exp $ +* $Id: geom_1d.F,v 1.4 1999-07-14 00:28:57 d3e129 Exp $ * implicit none #include "inp.fh" #include "geom.fh" +#include "nwc_const.fh" #include "geomP.fh" c integer geom diff --git a/src/geom/geom_2d.F b/src/geom/geom_2d.F index 9309434f90..d238c53cdd 100644 --- a/src/geom/geom_2d.F +++ b/src/geom/geom_2d.F @@ -65,11 +65,12 @@ c AC Hess c*********************************************************************** subroutine geom_2d(geom,c2au) * -* $Id: geom_2d.F,v 1.4 1997-11-04 10:04:22 d3e129 Exp $ +* $Id: geom_2d.F,v 1.5 1999-07-14 00:28:57 d3e129 Exp $ * implicit none #include "inp.fh" #include "geom.fh" +#include "nwc_const.fh" #include "geomP.fh" c integer geom,i,j diff --git a/src/geom/geom_3d.F b/src/geom/geom_3d.F index cb71c7854f..cba2a16750 100644 --- a/src/geom/geom_3d.F +++ b/src/geom/geom_3d.F @@ -16,11 +16,12 @@ c c The lattice angles are input in Degrees c*********************************************************************** subroutine geom_3d(geom,c2au) -C$Id: geom_3d.F,v 1.7 1997-09-25 05:55:42 gutowski Exp $ +C$Id: geom_3d.F,v 1.8 1999-07-14 00:28:57 d3e129 Exp $ implicit none #include "global.fh" #include "inp.fh" #include "geom.fh" +#include "nwc_const.fh" #include "geomP.fh" c double precision deter3 diff --git a/src/geom/geom_checksum.F b/src/geom/geom_checksum.F index 5dd9af863b..f33d3b9333 100644 --- a/src/geom/geom_checksum.F +++ b/src/geom/geom_checksum.F @@ -1,8 +1,9 @@ logical function geom_checksum(geom, sum) * -* $Id: geom_checksum.F,v 1.2 1997-11-04 10:04:23 d3e129 Exp $ +* $Id: geom_checksum.F,v 1.3 1999-07-14 00:28:58 d3e129 Exp $ * implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "mafdecls.fh" integer geom diff --git a/src/geom/geom_hnd.F b/src/geom/geom_hnd.F index 3486470276..b36a84b7a6 100644 --- a/src/geom/geom_hnd.F +++ b/src/geom/geom_hnd.F @@ -1011,10 +1011,12 @@ C END logical function geom_zmtmak(geom, oprint) implicit double precision (a-h,o-z) +#include "stdio.fh" #include "global.fh" #include "mafdecls.fh" #include "geom.fh" #include "util.fh" +#include "nwc_const.fh" integer geom logical oprint parameter (max_zcoord=16) @@ -1026,11 +1028,11 @@ c This version does not use the old HONDO common blocks so c it may be called without preamble or fear of side-effects. c parameter (toangs=0.52917724924d+00) - parameter (mxatom=500) + parameter (mxatom=nw_max_atom) parameter (mxcart=3*mxatom) - parameter (mxzmat=1500) - parameter (mxcoor=1500) - parameter (mxizmt=6000) + parameter (mxzmat=nw_max_zmat) + parameter (mxcoor=nw_max_coor) + parameter (mxizmt=nw_max_izmat) parameter (mxbond= 384) ! for specifying additional bonds parameter (mxbnds= 8*mxatom) parameter (mxangs= 8*mxatom) @@ -1053,7 +1055,7 @@ c logical geom_autoz_info_get external geom_autoz_info_get integer iw - parameter (iw=6) + parameter (iw=luout) * common/hnd_molxyz/c(3,mxatom),zan(mxatom),nat * common/hnd_zmtpar/nzmat,nzvar,nvar @@ -1848,7 +1850,9 @@ c 4 ijklnb,numlnb,xyzlnb, $ max_tor_per_bond, oprint) implicit double precision (a-h,o-z) - parameter (mxatom=500) +#include "stdio.fh" +#include "nwc_const.fh" + parameter (mxatom=nw_max_atom) parameter (mxbnds= 8*mxatom) parameter (mxangs= 8*mxatom) parameter (mxtors= 8*mxatom) @@ -1857,10 +1861,9 @@ c logical dbug logical out logical zdone, oprint -* logical dooopa logical dolinb integer iw - parameter (iw=6) + parameter (iw=luout) dimension c(3,*) dimension izmat(*) dimension ijbnds(2,*) @@ -2019,12 +2022,14 @@ c subroutine hnd_zmtyp1(nzvar,nizmat,izmat,mxizmt, 1 nat,nbnds,ijbnds,iibnds,nibnds,numbnd) implicit double precision (a-h,o-z) +#include "stdio.fh" +#include "nwc_const.fh" parameter (ione=1) - parameter (mxatom=500) + parameter (mxatom=nw_max_atom) parameter (mxbnds= 8*mxatom) logical dbug integer iw - parameter (iw=6) + parameter (iw=luout) dimension izmat(*) dimension ijbond(2,mxbnds) dimension iibond( mxatom) @@ -2098,8 +2103,10 @@ c 1 nat,nbnds,ijbnds,iibnds,nibnds,ijkang,numang, 2 dolinb, zdone, oprint) implicit double precision (a-h,o-z) +#include "stdio.fh" +#include "nwc_const.fh" parameter (itwo=2) - parameter (mxatom=500) + parameter (mxatom=nw_max_atom) parameter (mxbnds= 8*mxatom) parameter (mxangs= 8*mxatom) logical dbug @@ -2108,7 +2115,7 @@ c logical linbnd logical oprint integer iw - parameter (iw=6) + parameter (iw=luout) dimension c(3,*) dimension izmat(*) dimension ijkang(3,*) @@ -2371,8 +2378,10 @@ c 1 numatom,nbnds,ijbnds,iibnds,nibnds, ! note rename nat -> numatom 2 ijklto,numtor, max_tor_per_bond, zdone, oprint) implicit double precision (a-h,o-z) +#include "stdio.fh" +#include "nwc_const.fh" parameter (ithree=3) - parameter (mxatom=500) + parameter (mxatom=nw_max_atom) parameter (mxbnds= 8*mxatom) parameter (mxtors= 8*mxatom) logical dbug @@ -2381,7 +2390,7 @@ c logical zdone, oprint, oopb, oi3d, oj3d logical geom_add_tor, bonds_span3d integer iw - parameter (iw=6) + parameter (iw=luout) dimension c(3,*) dimension izmat(*) dimension ijklto(4,*) @@ -3254,7 +3263,9 @@ c . (+1 or -1 as input, 1 if numeric given) C C S. CHIN: 11/08/90 - IBM KINGSTON, NY C - PARAMETER (MXATOM=500) +#include "stdio.fh" +#include "nwc_const.fh" + PARAMETER (MXATOM=nw_max_atom) PARAMETER (MAXGEO=MXATOM+1,MAXZMT=40,MAXVAR=256) LOGICAL DBUG LOGICAL LST @@ -3301,7 +3312,7 @@ C DATA PLUS /'+'/ DATA MINUS /'-'/ c - IW = 6 + IW = luout c do i = nzmod+1,nzmod+3 zvarname(i) = ' ' ! Default for numeric parameter @@ -3793,7 +3804,9 @@ C =+/- 1 ZVAL(3,I) IS BOND ANGLE A-C-D C =2 BOND ANGLE B-C-D IS TETRAHEDRAL C =3 ATOMS B-C-D ARE COLLINEAR C - PARAMETER (MXATOM=500) +#include "stdio.fh" +#include "nwc_const.fh" + PARAMETER (MXATOM=nw_max_atom) PARAMETER (MAXGEO=MXATOM+1,MAXWRD=40,MAXVAR=256) LOGICAL DBUG LOGICAL CART @@ -3810,7 +3823,7 @@ C DATA PT1,MAX /0.1D+00,6/ C DBUG=.FALSE. - IW = 6 + IW = luout C PIFAC=3.1415926536D+00/180.0D+00 COSTD=-ONE/THREE @@ -4898,6 +4911,7 @@ c subroutine geom_make_constraint_matrix(geom, nzvar, cmat, $ nconstraint) implicit none +#include "nwc_const.fh" integer geom, nzvar ! input double precision cmat(nzvar, nzvar) ! scratch integer nconstraint ! output @@ -4924,7 +4938,7 @@ c character*8 test c integer mxcoor - parameter (mxcoor = 1500) + parameter (mxcoor = nw_max_coor) character*8 zvarname(mxcoor) integer nzfrz, izfrz(mxcoor) double precision zvarsign(mxcoor) diff --git a/src/geom/geom_input.F b/src/geom/geom_input.F index 106aa9232c..3bcdb3a91b 100644 --- a/src/geom/geom_input.F +++ b/src/geom/geom_input.F @@ -1,11 +1,12 @@ subroutine geom_input(rtdb) -C $Id: geom_input.F,v 1.122 1999-07-13 18:01:27 d3g681 Exp $ +C $Id: geom_input.F,v 1.123 1999-07-14 00:28:58 d3e129 Exp $ implicit none #include "stdio.fh" #include "inp.fh" #include "geom.fh" #include "tcgmsg.fh" #include "rtdb.fh" +#include "nwc_const.fh" integer rtdb ! [input] c character*255 field ! for character input @@ -28,7 +29,7 @@ c double precision scale ! For unit conversion double precision threquiv ! Threshold for autosym atom equivalence c . and for forcing symmetry - parameter (max_center = 500) + parameter (max_center = nw_max_atom) double precision coords(3,max_center), velocities(3,max_center) double precision charge(max_center), mass(max_center) character*16 tags(max_center) @@ -241,7 +242,7 @@ c $ scale,oprint) goto 20 else - if ((ncenter+1) .eq. max_center) call errquit + if ((ncenter+1) .gt. max_center) call errquit $ ('geom_input: too many centers?', ncenter) tags(ncenter+1) = field charge(ncenter+1) = 0.0d0 @@ -464,6 +465,7 @@ c if (.not. rtdb_print(rtdb, .true.)) call errquit('print failed',0) subroutine geom_sys_input(geom,scale) implicit none #include "geom.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "inp.fh" integer geom @@ -551,6 +553,7 @@ c status = geom_set_user_units(geom,'fractional') implicit none #include "inp.fh" #include "geom.fh" +#include "nwc_const.fh" #include "geomP.fh" c integer geom @@ -612,6 +615,7 @@ c $ ijbond_val,ijkang_val,ijklto_val,ijklop_val,ijklnb_val, $ ijbond_frz,ijkang_frz,ijklto_frz,ijklop_frz,ijklnb_frz) implicit none +#include "nwc_const.fh" #include "geomP.fh" integer geom integer ijbond(2,*),ijkang(3,*),ijklto(4,*),ijklop(4,*), @@ -646,11 +650,11 @@ c call icopy(4*max_zcoord,zmt_ijklop(1,1,geom),1,ijklop,1) call icopy(4*max_zcoord,zmt_ijklnb(1,1,geom),1,ijklnb,1) * - call icopy(max_zcoord,zmt_ijbond_frz(1,geom),1,ijbond_frz,1) - call icopy(max_zcoord,zmt_ijkang_frz(1,geom),1,ijkang_frz,1) - call icopy(max_zcoord,zmt_ijklto_frz(1,geom),1,ijklto_frz,1) - call icopy(max_zcoord,zmt_ijklop_frz(1,geom),1,ijklop_frz,1) - call icopy(max_zcoord,zmt_ijklnb_frz(1,geom),1,ijklnb_frz,1) + call lcopy(max_zcoord,zmt_ijbond_frz(1,geom),1,ijbond_frz,1) + call lcopy(max_zcoord,zmt_ijkang_frz(1,geom),1,ijkang_frz,1) + call lcopy(max_zcoord,zmt_ijklto_frz(1,geom),1,ijklto_frz,1) + call lcopy(max_zcoord,zmt_ijklop_frz(1,geom),1,ijklop_frz,1) + call lcopy(max_zcoord,zmt_ijklnb_frz(1,geom),1,ijklnb_frz,1) * call dcopy(max_zcoord,zmt_ijbond_val(1,geom),1,ijbond_val,1) call dcopy(max_zcoord,zmt_ijkang_val(1,geom),1,ijkang_val,1) @@ -669,6 +673,7 @@ c end subroutine geom_autoz_input(geom,oprint) implicit double precision (a-h,o-z) +#include "nwc_const.fh" #include "geomP.fh" integer geom logical oprint @@ -917,17 +922,18 @@ c 2 units,oprint) implicit none #include "stdio.fh" +#include "nwc_const.fh" #include "geom.fh" integer mxizmt integer mxzmat integer mxatom integer mxcart integer mxcoor - parameter (mxizmt=6000) - parameter (mxzmat=1500) - parameter (mxatom=500) + parameter (mxizmt=nw_max_izmat) + parameter (mxzmat=nw_max_zmat) + parameter (mxatom=nw_max_atom) parameter (mxcart=3*mxatom) - parameter (mxcoor=1500) + parameter (mxcoor=nw_max_coor) character*8 zvarname(mxcoor) double precision zvarsign(mxcoor) @@ -1042,6 +1048,7 @@ c end logical function geom_compute_zmatrix(geom, zmat) implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "stdio.fh" integer geom @@ -1156,6 +1163,7 @@ c end logical function geom_print_zmatrix(geom, data, string, odata) implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "inp.fh" integer geom @@ -1334,6 +1342,7 @@ c end subroutine geom_zmat_to_cart(s, nzvar, c) implicit none +#include "nwc_const.fh" #include "global.fh" integer nzvar double precision s(nzvar), c(3,*) @@ -1350,9 +1359,9 @@ c integer mxcoor, mxizmt, nizmat integer mxatom double precision cc, zan - parameter (mxatom=500) - parameter (mxcoor = 1500) - parameter (mxizmt=6000) + parameter (mxatom = nw_max_atom) + parameter (mxcoor = nw_max_coor) + parameter (mxizmt = nw_max_izmat) common/hnd_zmtdat/zmat(mxcoor),izmat(mxizmt),nizmat common/hnd_molxyz/cc(3,mxatom),zan(mxatom),nat c @@ -1605,6 +1614,7 @@ c end subroutine geom_zmat_ico_scale(geom, s, bscale, ascale) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom @@ -1693,11 +1703,12 @@ C C ZVAL = DISTANCE, ANGLE AND TORSION ANGLE VALUE C ZMT = I, J, K, L INDICES C - PARAMETER (MXATOM=500) - PARAMETER (MXCOOR=1500) +#include "nwc_const.fh" + PARAMETER (MXATOM=nw_max_atom) + PARAMETER (MXCOOR=nw_max_coor) PARAMETER (MAXGEO=MXATOM+1,MAXWRD=40,MAXVAR=256) PARAMETER (MAXPRM=100) - PARAMETER (MXIZMT=6000) + PARAMETER (MXIZMT=nw_max_izmat) PARAMETER (MAXLST=10+1) CHARACTER*16 TAGS LOGICAL GEOM_LST_PUT_COORD @@ -2683,10 +2694,11 @@ c $ group) implicit none #include "stdio.fh" +#include "nwc_const.fh" integer rtdb integer geom integer mxatom - parameter (mxatom=500) + parameter (mxatom=nw_max_atom) integer ir integer iw integer i @@ -2769,9 +2781,10 @@ c end SUBROUTINE HND_AUTSYM(ODONE,RTDB,THREQUIV,groupname) IMPLICIT DOUBLE PRECISION (A-H,O-Z) +#include "nwc_const.fh" INTEGER RTDB LOGICAL ODONE - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=nw_max_atom) PARAMETER (MXSYM =120) CHARACTER*8 ERRMSG,groupname CHARACTER*1 XYZNAM @@ -2879,9 +2892,10 @@ c c RJH ... added parameter THREQUIV to provide user control c . for noisy geometries, and groupname to return value C +#include "nwc_const.fh" LOGICAL ODONE PARAMETER (MXORDR=24) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=nw_max_atom) CHARACTER*8 ERRMSG,groupname LOGICAL MUCH LOGICAL DBUG @@ -4438,7 +4452,8 @@ C C C ----- CENTER AND MOMENTS OF INERTIA ----- C - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=nw_max_atom) PARAMETER (ZERO=0.0D+00) LOGICAL OUT COMMON/HND_IOFILE/IR,IW @@ -4506,7 +4521,8 @@ C END SUBROUTINE HND_MOLAMS(BMASS,SOME) IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=nw_max_atom) LOGICAL SOME CHARACTER*8 ERRMSG COMMON/HND_IOFILE/IR,IW @@ -5237,6 +5253,7 @@ C #include "mafdecls.fh" #include "util.fh" #include "global.fh" +#include "nwc_const.fh" integer geom double precision alpha, ds(*) double precision err ! [output] Returns the error @@ -5248,7 +5265,7 @@ c c Also enforce symmetry. c integer max_cent, max_nzvar - parameter (max_cent = 500) + parameter (max_cent = nw_max_atom) parameter (max_nzvar= 3*max_cent) double precision p(max_nzvar) ! Current internals double precision q(max_nzvar) ! Target internals @@ -5412,6 +5429,7 @@ c #include "mafdecls.fh" #include "util.fh" #include "global.fh" +#include "nwc_const.fh" integer geom external impose_constraints c @@ -5426,7 +5444,7 @@ c c Also enforce symmetry. c integer max_cent, max_nzvar - parameter (max_cent = 500) + parameter (max_cent = nw_max_atom) parameter (max_nzvar= 3*max_cent) double precision p(max_nzvar) ! Current internals double precision q(max_nzvar) ! Target internals @@ -5525,6 +5543,7 @@ c end subroutine geom_impose_initial_values_on_q(geom,q) implicit none +#include "nwc_const.fh" #include "geomP.fh" integer geom double precision q(*) @@ -5595,6 +5614,7 @@ c end subroutine geom_impose_constraints_on_q(geom,q) implicit none +#include "nwc_const.fh" #include "geomP.fh" integer geom double precision q(*) @@ -5644,6 +5664,7 @@ c end subroutine geom_zmat_sane_step(geom, s) implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "util.fh" c @@ -5846,6 +5867,7 @@ c end subroutine geom_zmt_remember_constants(geom) implicit none +#include "nwc_const.fh" #include "geomP.fh" integer geom c diff --git a/src/geom/geom_input2.F b/src/geom/geom_input2.F index 3ad84eb4ed..1f00f0af95 100644 --- a/src/geom/geom_input2.F +++ b/src/geom/geom_input2.F @@ -1,5 +1,6 @@ logical function geom_zmt_get_varinfo(geom,zvarname,zvarsign) implicit none +#include "nwc_const.fh" #include "geomP.fh" integer geom character*(*) zvarname(*) @@ -19,6 +20,7 @@ c end logical function geom_zmt_get_source(geom,source) implicit none +#include "nwc_const.fh" #include "geomP.fh" integer geom character*(*) source @@ -34,6 +36,7 @@ c logical function geom_zmt_put_data(geom, nizmat, izmat, $ nzfrz, izfrz, izfrz_val, nzvar, zvarname, zvarsign, source) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom, nizmat, izmat(*), nzfrz, izfrz(*), nzvar @@ -66,6 +69,7 @@ c end logical function geom_zmt_get_nzvar(geom,nzvar) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom @@ -81,6 +85,7 @@ c end logical function geom_zmt_get_nizmat(geom,nizmat) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom @@ -97,6 +102,7 @@ c logical function geom_zmt_get_izmat(geom, 1 izmat,nizmat) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom @@ -117,6 +123,7 @@ c end logical function geom_zmt_get_izfrz(geom,izfrz) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom @@ -136,6 +143,7 @@ c end logical function geom_zmt_get_izfrz_val(geom,izfrz_val) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom @@ -154,6 +162,7 @@ c end logical function geom_zmt_get_nzfrz(geom,nzfrz) implicit none +#include "nwc_const.fh" #include "geomP.fh" c integer geom diff --git a/src/geom/geom_numcore.F b/src/geom/geom_numcore.F index 6a4f493390..4a8709937c 100644 --- a/src/geom/geom_numcore.F +++ b/src/geom/geom_numcore.F @@ -6,7 +6,7 @@ C C SYNOPSIS Logical Function Geom_Num_Core(Geom, NCore) * -* $Id: geom_numcore.F,v 1.3 1998-07-08 22:34:47 d3g681 Exp $ +* $Id: geom_numcore.F,v 1.4 1999-07-14 00:28:59 d3e129 Exp $ * Implicit NONE Integer Geom ! [in] Geometry handle @@ -25,6 +25,7 @@ c will underestimate the actual number of core orbitals in the c calculation. C C INCLUDE FILES +#include "nwc_const.fh" #include "geomP.fh" C C EXTERNAL ROUTINES diff --git a/src/geom/geom_print_ecce.F b/src/geom/geom_print_ecce.F index 9a4db5a3eb..6ad5596e72 100644 --- a/src/geom/geom_print_ecce.F +++ b/src/geom/geom_print_ecce.F @@ -1,6 +1,6 @@ subroutine geom_print_rtdb_ecce(rtdb) * -* $Id: geom_print_ecce.F,v 1.3 1997-11-04 10:04:24 d3e129 Exp $ +* $Id: geom_print_ecce.F,v 1.4 1999-07-14 00:28:59 d3e129 Exp $ * #include "geom.fh" integer rtdb, geom @@ -16,6 +16,7 @@ c end subroutine geom_print_ecce(geom) implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "mafdecls.fh" integer geom diff --git a/src/gradients/grad_force.F b/src/gradients/grad_force.F index 4ab838ef15..af4cbb4449 100644 --- a/src/gradients/grad_force.F +++ b/src/gradients/grad_force.F @@ -1,5 +1,5 @@ subroutine grad_force(rtdb, basis, geom) -c $Id: grad_force.F,v 1.34 1999-06-17 18:28:55 edo Exp $ +c $Id: grad_force.F,v 1.35 1999-07-14 00:28:59 d3e129 Exp $ C calculate energy gradients with respect to nuclear coordinates C------------------------------------------------------------------------------ C ___ ___ ___ @@ -855,7 +855,7 @@ c if (util_print('active atoms', print_low) .and. $ ga_nodeid().eq.0) then write(6,1) (int_mb(k_actlist+i-1),i=1,nactive) - 1 format(' gradient active actoms ',15i4) + 1 format(' gradient active atoms ',15i4) * write(6,2) (oactive(i),i=1,natoms) * 2 format(' oactive ',30l2) end if diff --git a/src/hessian/analytic/nucdd_cont.F b/src/hessian/analytic/nucdd_cont.F index beacecf23f..7ad2610360 100644 --- a/src/hessian/analytic/nucdd_cont.F +++ b/src/hessian/analytic/nucdd_cont.F @@ -1,5 +1,5 @@ C -C $Id: nucdd_cont.F,v 1.1 1999-05-06 17:29:35 windus Exp $ +C $Id: nucdd_cont.F,v 1.2 1999-07-14 00:29:00 d3e129 Exp $ C subroutine nucdd_cont(rtdb) c @@ -9,6 +9,7 @@ c implicit none c #include "bas.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "global.fh" #include "hess_info.fh" diff --git a/src/hessian/rhf_hessian.F b/src/hessian/rhf_hessian.F index ef31a1fbff..714ca69c05 100644 --- a/src/hessian/rhf_hessian.F +++ b/src/hessian/rhf_hessian.F @@ -1,13 +1,14 @@ c********************************************************************** c subroutines interfaced with and adapted from HONDO -c $Id: rhf_hessian.F,v 1.24 1999-06-16 00:10:18 d3e129 Exp $ +c $Id: rhf_hessian.F,v 1.25 1999-07-14 00:28:59 d3e129 Exp $ c********************************************************************** subroutine hnd_der_init(rtdb,geom,basis) implicit double precision (a-h,o-z) c #include "hnd_tol.fh" +#include "nwc_const.fh" parameter (zero=0.0d+00) - parameter (mxatom=500) + parameter (mxatom=nw_max_atom) parameter (mxprim=2048) parameter (mxshel=512) parameter (mxnbf =2048) @@ -238,6 +239,7 @@ c c subroutine hnd_nw_hnd implicit double precision (a-h,o-z) +#include "nwc_const.fh" c c ----- order of components in shells in HONDO ----- c @@ -303,7 +305,7 @@ c 5 'XXZZ','XYYY','XYYZ','XYZZ','XZZZ', c 31 32 33 34 35 c 6 'YYYY','YYYZ','YYZZ','YZZZ','ZZZZ'/ c - parameter (mxatom=500) + parameter (mxatom=nw_max_atom) parameter (mxprim=2048) parameter (mxshel=512) parameter (mxnbf =2048) @@ -610,9 +612,10 @@ C ------ SUBROUTINES TAKEN FROM HSS.F IN HONDO ------ C SUBROUTINE HND_STVDD(RTDB,GEOM,BASIS) IMPLICIT DOUBLE PRECISION (A-H,O-Z) +#include "nwc_const.fh" INTEGER RTDB,GEOM,BASIS PARAMETER (MXIODA=255) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=nw_max_atom) COMMON/HND_GRAD12/DE(3,MXATOM) COMMON/HND_DAFILE/IDAF,NAV,IODA(255) C @@ -670,9 +673,10 @@ C C subroutine hnd_dder1_init1(rtdb,geom,basis) implicit double precision (a-h,o-z) - parameter (mxatom=500) +#include "nwc_const.fh" #include "mafdecls.fh" #include "global.fh" + parameter (mxatom=nw_max_atom) c integer rtdb,geom,basis character*8 scftyp @@ -1174,10 +1178,11 @@ c end subroutine hnd_dder1_init2(rtdb,geom,basis) implicit double precision (a-h,o-z) - parameter (mxatom=500) -c +#include "nwc_const.fh" #include "mafdecls.fh" #include "global.fh" + parameter (mxatom=nw_max_atom) +c integer rtdb,geom,basis logical dbug integer ir,iw,ip @@ -2006,7 +2011,8 @@ C SUBROUTINE HND_NUCDX IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "mafdecls.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=nw_max_atom) PARAMETER (MXCART=3*MXATOM) LOGICAL OUT C LOGICAL SOME @@ -2154,7 +2160,8 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "mafdecls.fh" #include "global.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=nw_max_atom) CHARACTER*8 ERRMSG CHARACTER*8 SCF,UHF COMMON/HND_MOLXYZ/C(3,MXATOM),ZAN(MXATOM),NAT @@ -2304,7 +2311,8 @@ C END SUBROUTINE HND_HLF_NEW(FC,LFC,DF,LDF,DAB) IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=nw_max_atom) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) CHARACTER*8 ERRMSG @@ -2525,7 +2533,8 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "hnd_rys.fh" #include "hnd_tol.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=nw_max_atom) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) CHARACTER*8 ERRMSG @@ -2877,7 +2886,8 @@ C #include "global.fh" #include "hnd_rys.fh" #include "hnd_tol.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=nw_max_atom) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) CHARACTER*8 ERRMSG @@ -3328,7 +3338,8 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "global.fh" #include "mafdecls.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=nw_max_atom) CHARACTER*8 ERRMSG CHARACTER*8 SCF,UHF COMMON/HND_MOLXYZ/C(3,MXATOM),ZAN(MXATOM),NAT @@ -3407,7 +3418,8 @@ C END SUBROUTINE HND_HLFD_NEW(FC,LFC,DF,LDF,DAB) IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=nw_max_atom) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) CHARACTER*8 ERRMSG @@ -3593,7 +3605,8 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "hnd_rys.fh" #include "hnd_tol.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) CHARACTER*8 ERRMSG @@ -3916,7 +3929,8 @@ C #include "global.fh" #include "hnd_rys.fh" #include "hnd_tol.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) CHARACTER*8 ERRMSG @@ -4318,7 +4332,8 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "global.fh" #include "mafdecls.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) CHARACTER*8 ERRMSG CHARACTER*8 SCF,UHF COMMON/HND_MOLXYZ/C(3,MXATOM),ZAN(MXATOM),NAT @@ -4461,7 +4476,8 @@ C END SUBROUTINE HND_TVD_NEW(FC,LFC,DF,LDF,DAB) IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) CHARACTER*8 ERRMSG @@ -4754,7 +4770,8 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "hnd_rys.fh" #include "hnd_tol.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) CHARACTER*8 ERRMSG @@ -5266,7 +5283,8 @@ C #include "global.fh" #include "hnd_rys.fh" #include "hnd_tol.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) CHARACTER*8 ERRMSG @@ -5874,7 +5892,8 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "global.fh" #include "mafdecls.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) CHARACTER*8 ERRMSG CHARACTER*8 SCF,RHF,GVB COMMON/HND_MOLXYZ/C(3,MXATOM),ZAN(MXATOM),NAT @@ -6016,7 +6035,8 @@ C END SUBROUTINE HND_SD_NEW(FC,LFC,DS,LDS,DAB) IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) LOGICAL IANDJ @@ -6225,7 +6245,8 @@ C SUBROUTINE HND_SD_IJ(II,JJ,IAT,JAT,DISIJ,DIDISIJ,DIDJSIJ) IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "hnd_tol.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) LOGICAL IANDJ @@ -6512,7 +6533,8 @@ C SUBROUTINE HND_SD_OLD(FC,LFC,DS,LDS,DAB) IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "hnd_tol.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) LOGICAL IANDJ @@ -6927,11 +6949,12 @@ C SUBROUTINE HND_HSSPRT(FC,NC) IMPLICIT DOUBLE PRECISION (A-H,O-Z) +#include "nwc_const.fh" CHARACTER*4 CLAB character*8 anam,bflab character*2 bnam PARAMETER (NUMMX=3072) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) COMMON/HND_IOFILE/IR,IW,IP COMMON/HND_MOLXYZ/C(3,MXATOM),ZAN(MXATOM),NAT COMMON/HND_BASNUM/NUM @@ -7281,9 +7304,10 @@ C C SUBROUTINE HND_JKDD(RTDB,GEOM,BASIS) IMPLICIT DOUBLE PRECISION (A-H,O-Z) +#include "nwc_const.fh" INTEGER RTDB,GEOM,BASIS C - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) COMMON/HND_GRAD12/DE(3,MXATOM) C CALL HND_DDERJK(RTDB,GEOM,BASIS) @@ -7307,9 +7331,10 @@ C END subroutine hnd_dder2_init(rtdb,geom,basis) implicit double precision (a-h,o-z) - parameter (mxatom=500) +#include "nwc_const.fh" #include "mafdecls.fh" #include "global.fh" + parameter (mxatom=nw_max_atom) integer rtdb,geom,basis c logical dbug @@ -7369,9 +7394,10 @@ c c subroutine hnd_dder2_inita(rtdb,geom,basis) implicit double precision (a-h,o-z) - parameter (mxatom=500) +#include "nwc_const.fh" #include "mafdecls.fh" #include "global.fh" + parameter (mxatom=nw_max_atom) logical status integer rtdb,geom,basis character*8 scftyp @@ -7450,9 +7476,10 @@ C #include "mafdecls.fh" #include "global.fh" #include "rtdb.fh" +#include "nwc_const.fh" INTEGER RTDB,GEOM,BASIS c - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) PARAMETER (MXNBF =2048) @@ -7794,7 +7821,8 @@ C SUBROUTINE HND_JDDHF(FC,NC,DF,LDF,NBF) IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "global.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) LOGICAL OUT LOGICAL DBUG COMMON/HND_IOFILE/IR,IW,IP @@ -10170,7 +10198,8 @@ C C SUBROUTINE HND_JDDINV(FIJKL,SIJKL,IJKLG,FC,NC,DF,LDF,NBF,DEN) IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXNBF =2048) LOGICAL OUT LOGICAL SKIPI,SKIPJ,SKIPK,SKIPL @@ -10543,7 +10572,8 @@ C ----- SYMMETRIZE THE SKELETON DERIVATIVE FOCK MATRIX ----- C ----- SYMMETRIZE THE SECOND DERIVATIVE MATRIX ----- C PARAMETER (NDIM=35) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) PARAMETER (MXNBF =2048) @@ -10839,7 +10869,8 @@ C SUBROUTINE HND_JDDSAV(FC,NC,DF,LDF,NBF) IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "global.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) LOGICAL DBUG LOGICAL OUT COMMON/HND_IOFILE/IR,IW,IP @@ -10895,7 +10926,8 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "global.fh" #include "hnd_tol.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) LOGICAL OUT @@ -11604,10 +11636,11 @@ C C SUBROUTINE HND_JKDSYM(DE) IMPLICIT DOUBLE PRECISION (A-H,O-Z) +#include "nwc_const.fh" C C ----- SYMMETRYZE GRADIENT VECTOR ----- C - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) COMMON/HND_MACHIN/ISINGL,NBITS @@ -11696,7 +11729,8 @@ C SUBROUTINE HND_JKDSAV(DE,MDER) IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "global.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) COMMON/HND_RESTAR/NREST @@ -11824,7 +11858,8 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "mafdecls.fh" #include "global.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) PARAMETER (MXNBF =2048) @@ -12213,7 +12248,8 @@ C ------ SUBROUTINES TAKEN FROM DER.F IN HONDO ------ C SUBROUTINE HND_OEDSHL(ISH,JSH) IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) PARAMETER (MXGSH =30,MXGSH2=MXGSH*MXGSH) @@ -12380,8 +12416,9 @@ C ------- SUBROUTINE TAKEN FROM CTL.F IN HONDO ------ C SUBROUTINE HND_WRTGRD(G,N1,N2,N3,N4,N5) IMPLICIT DOUBLE PRECISION (A-H,O-Z) +#include "nwc_const.fh" PARAMETER (MXIODA=255) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXCART=3*MXATOM) PARAMETER (MXTEMP=MXCART+5) COMMON/HND_DAFILE/IDAF,NAV,IODA(MXIODA) @@ -12794,7 +12831,8 @@ C C SUBROUTINE HND_JKDSHL(ISH,JSH,KSH,LSH) IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) LOGICAL IIEQJJ,KKEQLL,IJEQKL,IJGTKL,IJLTKL @@ -16480,7 +16518,8 @@ C C SUBROUTINE HND_JKDINV(FIJKL,SIJKL,IJKLG,FC,NC,DF,LDF,NBF,DEN) IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) LOGICAL OUT LOGICAL SKIPI,SKIPJ,SKIPK,SKIPL COMMON/HND_IOFILE/IR,IW,IP @@ -17016,7 +17055,8 @@ C ------ SUBROUTINE TAKEN FROM DER.F IN HONDO ------ C SUBROUTINE HND_JKDEND(II) IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) COMMON/HND_INTTYP/NPOPLE,NHONDO @@ -17091,7 +17131,8 @@ C c* SUBROUTINE HND_RDGRD(G,N1,N2,N3,N4,N5) c* IMPLICIT DOUBLE PRECISION (A-H,O-Z) c* PARAMETER (MXIODA=255) -c* PARAMETER (MXATOM=500) +c*#include "nwc_const.fh" +c* PARAMETER (MXATOM=NW_MAX_ATOM) c* PARAMETER (MXCART=3*MXATOM) c* PARAMETER (MXTEMP=MXCART+5) c* COMMON/HND_DAFILE/IDAF,NAV,IODA(MXIODA) @@ -17254,7 +17295,8 @@ C IJ = (II*(II-1))/2 + JJ integer rtdb #include "mafdecls.fh" #include "rtdb.fh" - parameter (mxatom=500) +#include "nwc_const.fh" + parameter (mxatom=nw_max_atom) logical dbug logical out common/hnd_molxyz/c(3,mxatom),zan(mxatom),nat @@ -17406,8 +17448,7 @@ c end subroutine hnd_cphf(rtdb,geom,basis) implicit double precision (a-h,o-z) - parameter (mxatom=500) - parameter(mxnbf=2048) +#include "nwc_const.fh" #include "mafdecls.fh" #include "global.fh" #include "rtdb.fh" @@ -17415,6 +17456,8 @@ c #include "schwarz.fh" #include "cfock.fh" c#include "pstat.fh" + parameter (mxatom=nw_max_atom) + parameter(mxnbf=2048) integer rtdb,geom,basis c* integer g_fc integer g_aodf(3*mxatom), g_modf(3*mxatom) @@ -18331,10 +18374,11 @@ C ------ TAKEN FROM CTL.F in HONDO ------ C SUBROUTINE HND_PRTRL(D,N) IMPLICIT DOUBLE PRECISION (A-H,O-Z) +#include "nwc_const.fh" C C ----- PRINT OUT A TRIANGULAR MATRIX WITH LABELS C - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXBFN=3072) COMMON/HND_IOFILE/IR,IW,IP COMMON/HND_LISTNG/LIST @@ -18428,9 +18472,10 @@ c implicit none #include "mafdecls.fh" #include "global.fh" +#include "nwc_const.fh" c integer mxatom - parameter (mxatom=500) + parameter (mxatom=nw_max_atom) integer num c integer rtdb @@ -18529,9 +18574,10 @@ c implicit none #include "mafdecls.fh" #include "global.fh" +#include "nwc_const.fh" c integer mxatom - parameter (mxatom=500) + parameter (mxatom=nw_max_atom) integer num c integer rtdb diff --git a/src/nwchem.nw b/src/nwchem.nw index 19cfcbdb04..f815e0320e 100644 --- a/src/nwchem.nw +++ b/src/nwchem.nw @@ -1,36 +1,63 @@ -title; Water in 6-31g basis set +title; dft/scf freq -start h2o +memory 120 mb -geometry units au - O 0.00000000 0.00000000 0.00000000 - H 0.00000000 1.93042809 -1.10715266 - H 0.00000000 -1.43042809 -1.60715266 +start dftscf +charge 0.0 + +geometry +O 0.00000000 0.00000000 -0.11544580 +H 0.00000000 0.81 0.45949186 +H 0.00000000 -0.85 0.45949186 end -basis nosegment noprint - H library cc-pvdz - O library cc-pvdz +basis +O library 6-31g +H library 6-31g end -basis "test mo basis" nosegment noprint - O s - 322.037000 0.059239 - 48.430800 0.351500 - 10.420600 0.707658 - O sp - 7.402940 -0.404453 0.244586 - 1.576200 1.221560 0.853955 - O sp - 0.373684 1.000000 1.000000 - H s - 5.447178 0.156285 - 0.824547 0.904691 - H s - 0.183192 1.000000 +dft + iterations 300 end -scf; print high; end +stepper +convgg 0.0001 +convge 0.0001 +convggm 0.0001 +end -task scf +#task dft optimize +#set "stpr_gen:delta" real 0.01 +#task dft freq +#set "stpr_gen:delta" real 0.0075 +#task dft freq +#set "stpr_gen:delta" real 0.005 +#task dft freq +#set "stpr_gen:delta" real 0.0025 +#task dft freq +#set "stpr_gen:delta" real 0.001 +#task dft freq + +task shell " ls -l " +task shell " date" +task shell " ls -l" +task shell "touch dftscf.ess" +task shell " ls -l" +task shell "/bin/rm -f dftscf.ess" +task shell "touch dftscf.hess" +task shell "/bin/rm -f dftscf.hess" +task shell "rm -f dftscf.hess dftscf.movecs dftscf.fd_ddipole dftscf.stpr41 dftscf.stpr44" + + +task scf optimize +set "stpr_gen:delta" real 0.01 +task scf freq +set "stpr_gen:delta" real 0.0075 +task scf freq +set "stpr_gen:delta" real 0.005 +task scf freq +set "stpr_gen:delta" real 0.0025 +task scf freq +set "stpr_gen:delta" real 0.001 +task scf freq diff --git a/src/nwdft/include/cdft.fh b/src/nwdft/include/cdft.fh index bdd344b1f7..5bd05212b0 100644 --- a/src/nwdft/include/cdft.fh +++ b/src/nwdft/include/cdft.fh @@ -1,5 +1,5 @@ c -C$Id: cdft.fh,v 1.31 1999-07-13 02:24:39 edo Exp $ +C$Id: cdft.fh,v 1.32 1999-07-14 00:29:04 d3e129 Exp $ C c Common for parameters to do with convergence and common details c of the DFT module @@ -121,8 +121,9 @@ c The following parameters must match those in geomP.fh and c bas_staticP.fh e.g., dft_max_cent = max_cent, and c dft_ntags_bsmx = ntags_bsmx c +#include "nwc_const.fh" integer dft_ntags_bsmx, dft_max_cent - parameter (dft_ntags_bsmx = 20, dft_max_cent = 500) + parameter (dft_ntags_bsmx = 20, dft_max_cent = nw_max_atom) c Common /quad/ c diff --git a/src/property/prp.F b/src/property/prp.F index 8ae48594f4..9b67c5556e 100644 --- a/src/property/prp.F +++ b/src/property/prp.F @@ -1,5 +1,5 @@ * -* $Id: prp.F,v 1.40 1999-07-08 19:10:59 d3e129 Exp $ +* $Id: prp.F,v 1.41 1999-07-14 00:29:05 d3e129 Exp $ * SUBROUTINE HND_PROPTY(RTDB,BASIS,GEOM) IMPLICIT DOUBLE PRECISION (A-H,O-Z) @@ -247,10 +247,11 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "global.fh" #include "mafdecls.fh" +#include "nwc_const.fh" integer rtdb,basis,geom logical status PARAMETER (MXIODA=255) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) CHARACTER*8 ERRMSG CHARACTER*8 WFNTYP, SCFTYP, RUNTYP CHARACTER*8 SCF, UHF, MP2, PROP @@ -467,7 +468,8 @@ C SUBROUTINE HND_DIPINT(XS,YS,ZS,CM,L1) IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "hnd_tol.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) LOGICAL IANDJ @@ -842,8 +844,9 @@ C SUBROUTINE HND_DIPAMS(BMASS,NCALL,NCODE,SOME) IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "global.fh" +#include "nwc_const.fh" PARAMETER (MXBFN=3072) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) LOGICAL SAME,SOME CHARACTER*8 ERRMSG character*8 anam,bflab @@ -937,13 +940,14 @@ C END SUBROUTINE HND_INRTIA(AM,CM,PAXS,NOCOFM) IMPLICIT DOUBLE PRECISION (A-H,O-Z) +#include "nwc_const.fh" C C ----- PROGRAM TO GET INERTIAL AXES. CONSTRUCTS INERTIA ----- C TENSOR, THEN CALLS DIAGONALIZATION ROUTINE TO GET C DIRECTION COSINES FOR PRINCIPAL INERTIA AXES AND C INERTIA MOMENTS. G. HURST, JUNE 1987. C - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (ZERO = 0.0D+00) LOGICAL SOME C COMMON/HND_INFOA/NAT,ICH,MUL,NUM,NX,NE,NA,NB,ZAN(MXATOM), @@ -1136,10 +1140,11 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "global.fh" #include "mafdecls.fh" +#include "nwc_const.fh" integer rtdb,basis,geom logical status PARAMETER (MXIODA=255) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) CHARACTER*8 ERRMSG CHARACTER*8 WFNTYP, SCFTYP CHARACTER*8 SCF, UHF, MP2 @@ -1399,7 +1404,8 @@ C SUBROUTINE HND_QDPINT(XXS,YYS,ZZS,XYS,XZS,YZS,CM,L1) IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "hnd_tol.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) LOGICAL IANDJ @@ -1801,8 +1807,9 @@ C SUBROUTINE HND_QDPAMS(BMASS,NCALL,NCODE) IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "global.fh" +#include "nwc_const.fh" PARAMETER (MXBFN=3072) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) LOGICAL SAME CHARACTER*8 ERRMSG character*8 anam,bflab @@ -1897,10 +1904,11 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "global.fh" #include "mafdecls.fh" +#include "nwc_const.fh" integer rtdb,basis,geom logical status PARAMETER (MXIODA=255) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) CHARACTER*8 ERRMSG CHARACTER*8 WFNTYP, SCFTYP CHARACTER*8 SCF, UHF, MP2 @@ -2238,7 +2246,8 @@ C 1 ZZXS,ZZYS,XYZS,CM,L1) IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "hnd_tol.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) LOGICAL IANDJ @@ -2692,8 +2701,9 @@ C SUBROUTINE HND_OTPAMS(BMASS,NCALL,NCODE) IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "global.fh" +#include "nwc_const.fh" PARAMETER (MXBFN=3072) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) LOGICAL SAME CHARACTER*8 ERRMSG character*8 anam,bflab @@ -2788,6 +2798,7 @@ C #include "rtdb.fh" #include "global.fh" #include "mafdecls.fh" +#include "nwc_const.fh" integer rtdb, basis, geom logical status integer g_s @@ -2796,7 +2807,7 @@ C external ga_create_atom_blocked PARAMETER (MXIODA=255) PARAMETER (MXBFN=3072) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) CHARACTER*8 ERRMSG CHARACTER*8 WFNTYP, SCFTYP, RUNTYP CHARACTER*8 SCF, UHF, MP2, PROP @@ -3147,7 +3158,8 @@ C C SUBROUTINE HND_ATMBFN IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) COMMON/HND_MOLXYZ/C(3,MXATOM),ZAN(MXATOM),NAT @@ -3175,8 +3187,9 @@ C SUBROUTINE HND_APSPOP(S,D,DS,P,PS,B,F,V,SB,FV,IA,NAT,NUM) IMPLICIT DOUBLE PRECISION(A-H,O-Z) #include "global.fh" +#include "nwc_const.fh" PARAMETER (MXBFN=3072) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) character*8 anam,bflab character*2 bnam COMMON/HND_IOFILE/IR,IW,IP @@ -3346,9 +3359,10 @@ C SUBROUTINE HND_ORBPOP(rtdb,geom,basis, & S,V,T,IA,NPOP,L1,NDIM,MOFLG,SPI) IMPLICIT DOUBLE PRECISION (A-H,O-Z) +#include "nwc_const.fh" PARAMETER (MXIODA=255) PARAMETER (MXBFN=3072) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) #include "rtdb.fh" #include "global.fh" #include "mafdecls.fh" @@ -3564,9 +3578,10 @@ C END SUBROUTINE HND_SHLPOP(AOPOP) IMPLICIT DOUBLE PRECISION (A-H,O-Z) +#include "nwc_const.fh" #include "global.fh" PARAMETER (MXBFN=3072) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) PARAMETER (ZERO=0.0D+00) @@ -3680,7 +3695,8 @@ C END SUBROUTINE HND_ATMPOP(A,IA,B,NAT) IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) COMMON/HND_BFNATM/LIMLOW(MXATOM),LIMSUP(MXATOM) DIMENSION A(1),B(1),IA(1) DATA ZERO /0.0D+00/ @@ -3748,7 +3764,8 @@ C AS PART OF HONDO. C PARAMETER (MXIODA=255) PARAMETER (MXBFN=3072) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) CHARACTER*8 ERRMSG c%% CHARACTER*8 VECWRD, ENDWRD @@ -3886,8 +3903,9 @@ c%% SUBROUTINE HND_BOYORB(NORB,CC,CL,B,DMAO,IORD,IIR,IA,RIJ,RI, 1 QPIX,QPJX,L1,L2,M1,M2,IFRZ,NFRZ) IMPLICIT DOUBLE PRECISION (A-H,O-Z) +#include "nwc_const.fh" PARAMETER (MXIODA=255) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) LOGICAL OUT COMMON/HND_IOFILE/IR,IW,IP COMMON/HND_DAFILE/IDAF,NAV,IODA(MXIODA) @@ -4229,7 +4247,8 @@ C END FUNCTION HND_BOYRND(XX,D,L1) IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) COMMON/HND_INFOA/NAT,ICH,MUL,NUM,NX,NE,NA,NB,ZAN(MXATOM), 1 C(3,MXATOM) DIMENSION D(L1,L1) @@ -4257,7 +4276,8 @@ C END SUBROUTINE HND_BOYBFN IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) COMMON/HND_MOLXYZ/C(3,MXATOM),ZAN(MXATOM),NAT @@ -4284,7 +4304,8 @@ C END SUBROUTINE HND_BOYGVB(NORB,NPAIR,NUM,IPAIR,NAT,V) IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) COMMON/HND_BFNBOY/LIMLOW(MXATOM),LIMSUP(MXATOM) DIMENSION V(NUM,1),IPAIR(1) DATA ZERO /0.0D+00/ @@ -4330,11 +4351,12 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "global.fh" #include "mafdecls.fh" +#include "nwc_const.fh" integer rtdb,basis,geom logical status PARAMETER (MXIODA=255) PARAMETER (MXBFN=3072) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) CHARACTER*8 ERRMSG CHARACTER*8 WFNTYP, SCFTYP CHARACTER*8 SCF, UHF, MP2 @@ -4636,7 +4658,8 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "hnd_rys.fh" #include "hnd_tol.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) LOGICAL IANDJ @@ -4905,11 +4928,12 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "global.fh" #include "mafdecls.fh" +#include "nwc_const.fh" integer rtdb,basis,geom logical status PARAMETER (MXIODA=255) PARAMETER (MXBFN=3072) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) LOGICAL SOME,OUT C INTEGER SPIND CHARACTER*8 WFNTYP, SCFTYP @@ -5096,7 +5120,8 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "hnd_rys.fh" #include "hnd_tol.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) CHARACTER*8 ERRMSG @@ -5387,11 +5412,12 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "global.fh" #include "mafdecls.fh" +#include "nwc_const.fh" integer rtdb,basis,geom logical status PARAMETER (MXIODA=255) PARAMETER (MXBFN=3072) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) LOGICAL SOME,OUT CHARACTER*8 WFNTYP, SCFTYP CHARACTER*8 SCF, UHF, MP2 @@ -5692,7 +5718,8 @@ C END SUBROUTINE HND_ELFGRD(NPT,XYZPT,ELFGR,DAB) IMPLICIT DOUBLE PRECISION (A-H,O-Z) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) #include "hnd_rys.fh" @@ -6020,8 +6047,9 @@ C #include "rtdb.fh" #include "global.fh" #include "mafdecls.fh" +#include "nwc_const.fh" PARAMETER (MXIODA=255) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXBFN=3072) integer rtdb,geom,basis logical status @@ -6545,7 +6573,8 @@ C SUBROUTINE HND_ELWFNC(NPT,XYZPT,ELDEN,V) IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "hnd_tol.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) C LOGICAL IANDJ @@ -6726,7 +6755,8 @@ C SUBROUTINE HND_ELDENC(NPT,XYZPT,ELDEN,DAB) IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "hnd_tol.fh" - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) LOGICAL IANDJ @@ -7035,10 +7065,11 @@ C IMPLICIT DOUBLE PRECISION (A-H,O-Z) #include "global.fh" #include "mafdecls.fh" +#include "nwc_const.fh" integer rtdb,basis,geom logical status PARAMETER (MXIODA=255) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) CHARACTER*8 ERRMSG CHARACTER*8 WFNTYP, SCFTYP CHARACTER*8 SCF, UHF, MP2 @@ -7350,8 +7381,9 @@ C 1 XRANGE,YRANGE,ZRANGE,XVEC,YVEC,ZVEC, 2 ORIGIN,IATOM,IUNIT) IMPLICIT DOUBLE PRECISION(A-H,O-Z) +#include "nwc_const.fh" PARAMETER (MXBFN=3072) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) CHARACTER*8 ERRMSG character*8 anam,bflab character*2 bnam @@ -7617,6 +7649,7 @@ C END SUBROUTINE HND_STONEX implicit DOUBLE PRECISION (a-h,o-z) +#include "nwc_const.fh" cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc c data $stone c ----------- @@ -7691,7 +7724,7 @@ c cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc parameter (mxioda=255) parameter (nummx=3072) - parameter (MXATOM=500) + parameter (MXATOM=NW_MAX_ATOM) character*8 errmsg character*255 input character*8 word1,word2,word3,word4,word5 @@ -8058,8 +8091,9 @@ c SUBROUTINE HND_STNINT(DMAT,DBUG) implicit DOUBLE PRECISION (a-h,o-z) #include "hnd_tol.fh" +#include "nwc_const.fh" parameter (nummx=3072) - parameter (MXATOM=500) + parameter (MXATOM=NW_MAX_ATOM) logical iandj,out,norm,double,dbug character*8 anam,bflab character*2 bnam @@ -8829,7 +8863,8 @@ c%% END FUNCTION HND_STNESP(CX,CY,CZ) implicit DOUBLE PRECISION (a-h,o-z) - parameter (MXATOM=500) +#include "nwc_const.fh" + parameter (MXATOM=NW_MAX_ATOM) COMMON/HND_iofile/ir,iw,ip COMMON/HND_infoa/nat,ich,mul,num,nx,ne,na,nb,zan(mxatom), 1 c(3,mxatom) @@ -8962,10 +8997,11 @@ C SUBROUTINE HND_PREVL(V,E,M,N,NDIM) IMPLICIT REAL*8 (A-H,O-Z) #include "global.fh" +#include "nwc_const.fh" C C ----- PRINT OUT E AND V-MATRICES C - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXBFN=3072) character*8 anam,bflab,cbf character*2 bnam @@ -9142,7 +9178,8 @@ C ----- SUBROUTINES BELOW TAKEN FROM SYM.F IN HONDO ----- C SUBROUTINE HND_SPHMAT(SP,NDIM,IFINV,IFTSP) IMPLICIT REAL*8(A-H,O-Z) - PARAMETER (MXATOM=500) +#include "nwc_const.fh" + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) PARAMETER (ZERO=0.0D+00,ONE=1.0D+00) @@ -9524,10 +9561,11 @@ C SUBROUTINE HND_PRSQL(V,M,N,NDIM) IMPLICIT REAL*8 (A-H,O-Z) #include "global.fh" +#include "nwc_const.fh" C C ----- PRINT OUT A SQUARE MATRIX WITH LABELS C - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXBFN=3072) character*8 anam,bflab,cbf character*2 bnam @@ -10772,6 +10810,7 @@ C #include "stdio.fh" #include "rtdb.fh" #include "global.fh" +#include "nwc_const.fh" integer rtdb,geom,basis parameter (max_center = 500) integer ic @@ -10797,7 +10836,7 @@ C CHARACTER*2 BNAM PARAMETER (MXPRIM=2048) PARAMETER (MXSHEL=512) - PARAMETER (MXATOM=500) + PARAMETER (MXATOM=NW_MAX_ATOM) PARAMETER (MXBFN =3072) PARAMETER (SLAB=' S') common/hnd_molxyz/c(3,mxatom),zan(mxatom),nat @@ -11526,9 +11565,10 @@ c subroutine hnd_prp_init(geom,basis) implicit double precision (a-h,o-z) c +#include "nwc_const.fh" #include "hnd_tol.fh" parameter (zero=0.0d+00) - parameter (mxatom=500) + parameter (mxatom=nw_max_atom) parameter (mxprim=2048) parameter (mxshel=512) parameter (mxsym=48) @@ -11758,6 +11798,7 @@ c end subroutine hnd_prp_nw_hnd implicit double precision (a-h,o-z) +#include "nwc_const.fh" c c ----- order of components in shells in HONDO ----- c @@ -11823,7 +11864,7 @@ c 5 'XXZZ','XYYY','XYYZ','XYZZ','XZZZ', c 31 32 33 34 35 c 6 'YYYY','YYYZ','YYZZ','YZZZ','ZZZZ'/ c - parameter (mxatom=500) + parameter (mxatom=nw_max_atom) parameter (mxprim=2048) parameter (mxshel=512) parameter (mxnbf =2048) diff --git a/src/rtdb/rtdb_f2c.c b/src/rtdb/rtdb_f2c.c index 2db541e49c..3a49802b73 100644 --- a/src/rtdb/rtdb_f2c.c +++ b/src/rtdb/rtdb_f2c.c @@ -1,4 +1,4 @@ -/*$Id: rtdb_f2c.c,v 1.15 1999-05-29 01:13:51 d3g681 Exp $*/ +/*$Id: rtdb_f2c.c,v 1.16 1999-07-14 00:29:10 d3e129 Exp $*/ #include #include #include "rtdb.h" @@ -337,7 +337,7 @@ Logical rtdb_cput_(const Integer *handle, const char *name, int hbuf = (int) *handle; char nbuf[256]; - char abuf[10240]; + char abuf[20480]; int nelbuf; int typebuf; int i, left; @@ -407,7 +407,8 @@ Logical rtdb_cget_(const Integer *handle, const char *name, int hbuf = (int) *handle; char nbuf[256]; - char abuf[10240]; + char abuf[20480]; + /* char abuf[10240];*/ int nelbuf; int typebuf; int i; diff --git a/src/stepper/stpr_walk.F b/src/stepper/stpr_walk.F index 3e0b2fc111..1168263996 100644 --- a/src/stepper/stpr_walk.F +++ b/src/stepper/stpr_walk.F @@ -1,5 +1,5 @@ integer function stpr_walk(rtdb) -c $Id: stpr_walk.F,v 1.34 1998-08-01 02:14:07 d3g681 Exp $ +c $Id: stpr_walk.F,v 1.35 1999-07-14 00:29:10 d3e129 Exp $ implicit none c #include "mafdecls.fh" @@ -7,7 +7,8 @@ c #include "msgtypesf.h" #include "global.fh" #include "geom.fh" -#include "geomP.fh" +#include "nwc_const.fh" +********************************************************************#include "geomP.fh" #include "rtdb.fh" #include "msgids.fh" #include "pstat.fh" @@ -32,7 +33,7 @@ c integer h_chg, k_chg ! MA handle/index of charge array integer int_val ! value to propigate status (stpr_walk value) character*40 new_geom_name ! new geometry name for next step - character*16 stpr_tags(max_cent) ! local tags array + character*16 stpr_tags(nw_max_atom) ! local tags array integer i_timewalk logical o_timewalk, okeepgeom logical status diff --git a/src/symmetry/sym_ap_cart.F b/src/symmetry/sym_ap_cart.F index a5c0cdf705..5e4cb72a5b 100644 --- a/src/symmetry/sym_ap_cart.F +++ b/src/symmetry/sym_ap_cart.F @@ -1,8 +1,9 @@ subroutine sym_apply_cart_op(geom, opnum, r, r1) -C$Id: sym_ap_cart.F,v 1.1 1995-12-13 01:28:06 d3g681 Exp $ +C$Id: sym_ap_cart.F,v 1.2 1999-07-14 00:29:10 d3e129 Exp $ implicit none c #include "mafdecls.fh" +#include "nwc_const.fh" #include "geomP.fh" c integer geom, opnum diff --git a/src/symmetry/sym_apply_op.F b/src/symmetry/sym_apply_op.F index 8c643f425a..9c766a9019 100644 --- a/src/symmetry/sym_apply_op.F +++ b/src/symmetry/sym_apply_op.F @@ -1,8 +1,9 @@ subroutine sym_apply_op(geom, opnum, r, r1) -C$Id: sym_apply_op.F,v 1.7 1996-07-15 22:07:01 gutowski Exp $ +C$Id: sym_apply_op.F,v 1.8 1999-07-14 00:29:10 d3e129 Exp $ implicit none c #include "mafdecls.fh" +#include "nwc_const.fh" #include "geomP.fh" c integer geom, opnum diff --git a/src/symmetry/sym_cent_map.F b/src/symmetry/sym_cent_map.F index bfa6818479..b6134eea32 100644 --- a/src/symmetry/sym_cent_map.F +++ b/src/symmetry/sym_cent_map.F @@ -1,8 +1,9 @@ integer function sym_center_map(geom,cent,opnum) -C$Id: sym_cent_map.F,v 1.1 1995-12-13 01:28:09 d3g681 Exp $ +C$Id: sym_cent_map.F,v 1.2 1999-07-14 00:29:10 d3e129 Exp $ implicit none c #include "mafdecls.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "geom.fh" #include "global.fh" diff --git a/src/symmetry/sym_g_sym.F b/src/symmetry/sym_g_sym.F index 91545f2833..a22c302f82 100644 --- a/src/symmetry/sym_g_sym.F +++ b/src/symmetry/sym_g_sym.F @@ -1,5 +1,5 @@ subroutine sym_grad_symmetrize(geom, grad) -C $Id: sym_g_sym.F,v 1.3 1997-10-21 21:39:47 d3g681 Exp $ +C $Id: sym_g_sym.F,v 1.4 1999-07-14 00:29:10 d3e129 Exp $ implicit none #include "sym.fh" #include "mafdecls.fh" @@ -53,7 +53,7 @@ c c end subroutine sym_hess_symmetrize(geom, h) -C $Id: sym_g_sym.F,v 1.3 1997-10-21 21:39:47 d3g681 Exp $ +C $Id: sym_g_sym.F,v 1.4 1999-07-14 00:29:10 d3e129 Exp $ implicit none #include "sym.fh" #include "mafdecls.fh" @@ -111,7 +111,7 @@ c c end subroutine sym_der_dip_symmetrize(geom, d) -C $Id: sym_g_sym.F,v 1.3 1997-10-21 21:39:47 d3g681 Exp $ +C $Id: sym_g_sym.F,v 1.4 1999-07-14 00:29:10 d3e129 Exp $ implicit none #include "sym.fh" #include "mafdecls.fh" @@ -168,6 +168,7 @@ c subroutine sym_apply_hess_op(geom, opnum, h, h1) implicit none c +#include "nwc_const.fh" #include "geomP.fh" c integer geom, opnum diff --git a/src/symmetry/sym_geom_prj.F b/src/symmetry/sym_geom_prj.F index aada13b79d..8f4344b031 100644 --- a/src/symmetry/sym_geom_prj.F +++ b/src/symmetry/sym_geom_prj.F @@ -1,6 +1,7 @@ subroutine sym_geom_project(geom, tol) -C $Id: sym_geom_prj.F,v 1.3 1997-03-25 19:11:39 d3g681 Exp $ +C $Id: sym_geom_prj.F,v 1.4 1999-07-14 00:29:10 d3e129 Exp $ implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "sym.fh" #include "mafdecls.fh" diff --git a/src/symmetry/sym_get_cart.F b/src/symmetry/sym_get_cart.F index cbcac2cbe5..af935f0c36 100644 --- a/src/symmetry/sym_get_cart.F +++ b/src/symmetry/sym_get_cart.F @@ -1,8 +1,9 @@ subroutine sym_get_cart_op(geom, opnum, matrix) -C$Id: sym_get_cart.F,v 1.1 1995-12-13 01:28:16 d3g681 Exp $ +C$Id: sym_get_cart.F,v 1.2 1999-07-14 00:29:11 d3e129 Exp $ implicit none c #include "mafdecls.fh" +#include "nwc_const.fh" #include "geomP.fh" c integer geom, opnum diff --git a/src/symmetry/sym_grp_name.F b/src/symmetry/sym_grp_name.F index 94aab1a08a..e6f5df3ab7 100644 --- a/src/symmetry/sym_grp_name.F +++ b/src/symmetry/sym_grp_name.F @@ -1,6 +1,7 @@ subroutine sym_group_name(geom, name) -C$Id: sym_grp_name.F,v 1.1 1995-12-13 01:28:18 d3g681 Exp $ +C$Id: sym_grp_name.F,v 1.2 1999-07-14 00:29:11 d3e129 Exp $ implicit none +#include "nwc_const.fh" #include "geomP.fh" integer geom ! [input] character*(*) name ! [output] diff --git a/src/symmetry/sym_inv_op.F b/src/symmetry/sym_inv_op.F index 61cafc2a25..de11daeb36 100644 --- a/src/symmetry/sym_inv_op.F +++ b/src/symmetry/sym_inv_op.F @@ -1,5 +1,6 @@ subroutine sym_inv_op(geom, op, opinv) implicit none +#include "nwc_const.fh" #include "geomP.fh" integer geom, op, opinv c @@ -8,6 +9,7 @@ c end subroutine sym_init_inv_op(geom) implicit none +#include "nwc_const.fh" #include "geomP.fh" integer geom integer i @@ -18,7 +20,7 @@ c c end subroutine sym_find_inv_op(geom, op, opinv) -C$Id: sym_inv_op.F,v 1.3 1995-11-19 19:31:41 d3g681 Exp $ +C$Id: sym_inv_op.F,v 1.4 1999-07-14 00:29:11 d3e129 Exp $ implicit none #include "sym.fh" integer geom, op, opinv diff --git a/src/symmetry/sym_num_ops.F b/src/symmetry/sym_num_ops.F index 4ba67e0429..9f82b77410 100644 --- a/src/symmetry/sym_num_ops.F +++ b/src/symmetry/sym_num_ops.F @@ -1,6 +1,7 @@ integer function sym_number_ops(geom) -C$Id: sym_num_ops.F,v 1.1 1995-12-13 01:28:27 d3g681 Exp $ +C$Id: sym_num_ops.F,v 1.2 1999-07-14 00:29:11 d3e129 Exp $ implicit none +#include "nwc_const.fh" #include "geomP.fh" integer geom c diff --git a/src/symmetry/sym_nwc.F b/src/symmetry/sym_nwc.F index b6e5dbcb50..e28ff4622e 100644 --- a/src/symmetry/sym_nwc.F +++ b/src/symmetry/sym_nwc.F @@ -22,13 +22,14 @@ c Interfaces to NWCHEM A.C.H. 10/10/94 + RJH c c*********************************************************************** subroutine sym_nwc(geom,rtdb,nata,oprint,scale,threquiv) -C$Id: sym_nwc.F,v 1.15 1999-06-14 23:24:01 windus Exp $ +C$Id: sym_nwc.F,v 1.16 1999-07-14 00:29:11 d3e129 Exp $ implicit real*8 (a-h,o-z) parameter(maxops=192) Parameter (EPS=1.D-14) #include "mafdecls.fh" #include "geom.fh" +#include "nwc_const.fh" #include "geomP.fh" #include "rtdb.fh" @@ -78,8 +79,8 @@ c $ mass_new, threquiv) c if(nareal.gt.max_cent) then - write(6,*)' Too many atoms, increase max_cent in ', - & 'geomP.fh error in sym_nwc : ', nareal + write(6,*)' Too many atoms, increase nw_max_atom in ', + & 'util/nwc_const.fh error in sym_nwc : ', nareal call errquit('sym: too many atoms', 1) endif c diff --git a/src/symmetry/sym_ops_get.F b/src/symmetry/sym_ops_get.F index e754898c21..360ba53078 100644 --- a/src/symmetry/sym_ops_get.F +++ b/src/symmetry/sym_ops_get.F @@ -1,8 +1,9 @@ subroutine sym_ops_get(geom,numops,symops) -C$Id: sym_ops_get.F,v 1.4 1995-10-17 08:56:24 d3g681 Exp $ +C$Id: sym_ops_get.F,v 1.5 1999-07-14 00:29:11 d3e129 Exp $ implicit none c #include "mafdecls.fh" +#include "nwc_const.fh" #include "geomP.fh" c integer i,j,geom,numops diff --git a/src/symmetry/sym_pr_all.F b/src/symmetry/sym_pr_all.F index 9438fcb5a7..c16e1f2852 100644 --- a/src/symmetry/sym_pr_all.F +++ b/src/symmetry/sym_pr_all.F @@ -1,6 +1,7 @@ subroutine sym_print_all(geom, oinfo, ouniq, omap, oops, ochar) -C$Id: sym_pr_all.F,v 1.2 1996-08-19 17:55:27 d3g681 Exp $ +C$Id: sym_pr_all.F,v 1.3 1999-07-14 00:29:12 d3e129 Exp $ implicit none +#include "nwc_const.fh" #include "geomP.fh" #include "util.fh" #include "mafdecls.fh" diff --git a/src/symmetry/sym_put_geom.F b/src/symmetry/sym_put_geom.F index 31b8f05be8..7d1c3d3975 100644 --- a/src/symmetry/sym_put_geom.F +++ b/src/symmetry/sym_put_geom.F @@ -1,11 +1,12 @@ subroutine sym_put_in_geom(geom, nat_uniq, nat_new, $ tags_new, uniq_cent, coords_new, l_map, k_map, nops, $ charge_new, mass_new) -C$Id: sym_put_geom.F,v 1.3 1998-08-03 23:12:47 d3g681 Exp $ +C$Id: sym_put_geom.F,v 1.4 1999-07-14 00:29:12 d3e129 Exp $ implicit none #include "mafdecls.fh" #include "geom.fh" +#include "nwc_const.fh" #include "geomP.fh" integer geom,nat_uniq,nat_new,i,l_map, k_map, nops diff --git a/src/symmetry/sym_sh_pair.F b/src/symmetry/sym_sh_pair.F index 4364751b91..bf835c8e80 100644 --- a/src/symmetry/sym_sh_pair.F +++ b/src/symmetry/sym_sh_pair.F @@ -12,6 +12,7 @@ c As an optimization inline sym_center_map ... the only reason c geomP.fh and mafdecls.fh are included here ... the interface c is compatible with that of the actual routine. c +#include "nwc_const.fh" #include "geomP.fh" #include "mafdecls.fh" integer iat_new @@ -50,7 +51,7 @@ c c end logical function sym_shell(basis, ishell, q1) -C$Id: sym_sh_pair.F,v 1.4 1997-03-04 06:08:47 d3e129 Exp $ +C$Id: sym_sh_pair.F,v 1.5 1999-07-14 00:29:12 d3e129 Exp $ implicit none #include "bas.fh" #include "geom.fh" @@ -82,7 +83,7 @@ c c end logical function sym_shell_pair(basis, ishell, jshell, q2) -C$Id: sym_sh_pair.F,v 1.4 1997-03-04 06:08:47 d3e129 Exp $ +C$Id: sym_sh_pair.F,v 1.5 1999-07-14 00:29:12 d3e129 Exp $ implicit none #include "bas.fh" #include "geom.fh" @@ -153,6 +154,7 @@ c As an optimization inline sym_center_map ... the only reason c geomP.fh and mafdecls.fh are included here ... the interface c is compatible with that of the actual routine. c +#include "nwc_const.fh" #include "geomP.fh" #include "mafdecls.fh" integer iat_new, jat_new, ijat, ijat_new @@ -210,6 +212,7 @@ c (iat<->jat) <-> (kat<->lat) c c ... it is easy to extend it to not use these c +#include "nwc_const.fh" #include "geomP.fh" #include "mafdecls.fh" integer iat_new, jat_new, kat_new, lat_new @@ -312,6 +315,7 @@ c integer iat, jat, kat, lat ! Atom indices [input] double precision q4 ! Constituency number [output] c +#include "nwc_const.fh" #include "geomP.fh" #include "mafdecls.fh" integer iat_new, jat_new, kat_new, lat_new diff --git a/src/util/GNUmakefile b/src/util/GNUmakefile index b640f4b42a..dac4144f05 100644 --- a/src/util/GNUmakefile +++ b/src/util/GNUmakefile @@ -1,4 +1,4 @@ -# $Id: GNUmakefile,v 1.106 1999-07-02 00:30:11 d3e129 Exp $ +# $Id: GNUmakefile,v 1.107 1999-07-14 00:29:13 d3e129 Exp $ include ../config/makefile.h @@ -124,7 +124,7 @@ endif LIBRARY = libutil.a HEADERS = util.fh itri.fh msgids.fh numerical_constants.fh stdio.fh \ printlevels.fh bitops.fh bitops_decls.fh bitops_funcs.fh \ - bgj.fh bgj_common.fh + bgj.fh bgj_common.fh nwc_const.fh USES_BLAS = util.fh ga_it_lsolve.F ga_maxelt.F ga_mix.F ga_iter_diag.F \ ga_orthog.F dabsmax.F ga_normf.F corr_mk_ref.F diff --git a/src/util/nwc_const.fh b/src/util/nwc_const.fh new file mode 100644 index 0000000000..d13032b394 --- /dev/null +++ b/src/util/nwc_const.fh @@ -0,0 +1,105 @@ +* +* $Id: nwc_const.fh,v 1.1 1999-07-14 00:29:13 d3e129 Exp $ +* +* These constants are used to control some fixed dimensions within nwchem +* Developers should strive to dynamically allocate memory for arrays and +* should only use these constants when necessary. +* +* Adjust these parameters with care. The defaults were chosen based on +* current parameter settings throughout the code and unified under this +* single include file. +* +* +*============================================================================== +*============================================================================== +* This first block of parameters are ones that contain simple mappings for +* scailing the code size. +*============================================================================== +* +* +*------------------------------------------------------------------------------ +* Maximum number of basis set objects +* + integer nw_max_basis_sets + parameter (nw_max_basis_sets = 6) +*------------------------------------------------------------------------------ +* Maximum number of geometry objects +* + integer nw_max_geoms + parameter (nw_max_geoms = 4) +*------------------------------------------------------------------------------ +* Maximum number of QM atoms +* + integer nw_max_atom + parameter (nw_max_atom = 500) +*------------------------------------------------------------------------------ +* Maximum number of zmatrix variables (mxzmat) +* + integer nw_max_zmat + parameter (nw_max_zmat = 3*nw_max_atom) +*------------------------------------------------------------------------------ +* Maximum number of integer zmatrix constants (mxizmt) +* + integer nw_max_izmat + parameter (nw_max_izmat = 4*nw_max_atom) !4*nw_max_zmat +*------------------------------------------------------------------------------ +* Maximum number of coordinates (mxcoor) +* + integer nw_max_coor + parameter (nw_max_coor = 3*nw_max_atom) +*------------------------------------------------------------------------------ +* Maximum angular momentum (union of all integral functionality) +* 0=S, 1=P, 2=D, 3=F, 4=G, 5=H + integer nw_max_angular + parameter (nw_max_angular = 5) +*------------------------------------------------------------------------------ +* Maximum number of primitive gaussians in a segmented shell +*....................................................... or general contraction +* + integer nw_max_prim + parameter (nw_max_prim = 40) +*------------------------------------------------------------------------------ +* Maximum number of unique tags +* + integer nw_max_unq_tags + parameter (nw_max_unq_tags = 40) +*------------------------------------------------------------------------------ +* Maximum number of general contractions in a shell +* + integer nw_max_gen_con + parameter (nw_max_gen_con = 30) +*------------------------------------------------------------------------------ +* +* +* +*============================================================================== +*============================================================================== +* For the parameters below you need to worry about the kinds of cases you +* are going to run. A generic simple mapping is NOT possible. The defaults +* are set in an attempt to be able to handle general NWChem configuration for +* small systems with lots of basis functions and large systems with a smaller +* set of basis functions. Review settings above before changing the ratios +* here. +*============================================================================== + +*------------------------------------------------------------------------------ +* Maximum number of shells or contractions on an atom +* + integer nw_max_atom_shells + parameter (nw_max_atom_shells = 300) +*------------------------------------------------------------------------------ +* Maximum number of shells on a QM system +*...................................(must be <= nw_max_atom_shells*nw_max_atom) + integer nw_max_shells + parameter (nw_max_shells = 3000) +*------------------------------------------------------------------------------ +* Maximum number of basis functions on an atom +* + integer nw_max_atom_nbf + parameter (nw_max_atom_nbf = 3000) +*------------------------------------------------------------------------------ +* Maximum number of basis functions on a QM system +*...................................(must be <= nw_max_atom_nbf*nw_max_atom) + integer nw_max_nbf + parameter (nw_max_nbf = 10000) +*------------------------------------------------------------------------------ diff --git a/src/vib/vib_bcalc.F b/src/vib/vib_bcalc.F index 92f4c67a1d..87af20c34c 100644 --- a/src/vib/vib_bcalc.F +++ b/src/vib/vib_bcalc.F @@ -1,14 +1,13 @@ SUBROUTINE vib_BCALC(IZMAT,BMTRX,HINT,ZMAT,SCR, & HESSIAN,EIGVEC,EIGVAL) C*MODULE VIB *DECK BCALC -* $Id: vib_bcalc.F,v 1.4 1998-08-04 18:55:52 mdupuis Exp $ +* $Id: vib_bcalc.F,v 1.5 1999-07-14 00:29:13 d3e129 Exp $ C IMPLICIT none -c - +#include "nwc_const.fh" C INTEGER MXATM - PARAMETER (MXATM=50) + PARAMETER (MXATM=nw_max_atom) double precision zan,c COMMON /cvib_INFOA / ZAN(MXATM),C(3,MXATM) c diff --git a/src/vib/vib_zmatin.F b/src/vib/vib_zmatin.F index 9ffda46b04..d6780b3424 100644 --- a/src/vib/vib_zmatin.F +++ b/src/vib/vib_zmatin.F @@ -1,12 +1,13 @@ SUBROUTINE ZMATIN(IZMAT,NELS) C*MODULE VIB *DECK ZMATIN -* $Id: vib_zmatin.F,v 1.2 1995-10-21 09:16:38 d3e129 Exp $ +* $Id: vib_zmatin.F,v 1.3 1999-07-14 00:29:13 d3e129 Exp $ C IMPLICIT NONE +#include "nwc_const.fh" *: input elsewhere now : LOCICAL NVAROK C INTEGER MXATM - PARAMETER (MXATM=50) + PARAMETER (MXATM=nw_max_atom) double precision zan,c COMMON /cvib_INFOA / ZAN(MXATM),C(3,MXATM) c