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changes for semi-automatic dimesioning of nwchem

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This commit is contained in:
Ricky Kendall 1999-07-14 00:29:13 +00:00
parent 44d57a4485
commit 794d1cb365
133 changed files with 956 additions and 338 deletions
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8
src/NWints/api/cando_sp.F
View file

@ -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"

12
src/NWints/api/exact_mem.F
View file

@ -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

5
src/NWints/api/exactd_mem.F
View file

@ -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"

3
src/NWints/api/int_1cg.F
View file

@ -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"

3
src/NWints/api/int_1e3ov.F
View file

@ -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"

3
src/NWints/api/int_2e2c.F
View file

@ -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 = <bra_g(ish)|ket_g(jsh)>
c
#include "apiP.fh"
#include "bas.fh"
#include "nwc_const.fh"
#include "basP.fh"
#include "basdeclsP.fh"
#include "geomP.fh"

3
src/NWints/api/int_2e3c.F
View file

@ -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 = <bra_g(ish)|ket_g(jsh).ket_g(ksh)>
c
#include "apiP.fh"
#include "bas.fh"
#include "nwc_const.fh"
#include "basP.fh"
#include "basdeclsP.fh"
#include "geomP.fh"

3
src/NWints/api/int_2e4c.F
View file

@ -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 = <bra_g(ish).bra_g(jsh) | ket_g(ksh).ket_g(lsh)>
c
#include "bas.fh"
#include "nwc_const.fh"
#include "basP.fh"
#include "basdeclsP.fh"
#include "geomP.fh"

3
src/NWints/api/int_chk_sh.F
View file

@ -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"

6
src/NWints/api/int_func_c.F
View file

@ -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

4
src/NWints/api/int_hf1sp.F
View file

@ -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 $<i|Operator|j>$
@ -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 $<i|Operator|j>$

3
src/NWints/api/int_init.F
View file

@ -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"

3
src/NWints/api/int_l1e3ov.F
View file

@ -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"

3
src/NWints/api/int_l1eall.F
View file

@ -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"

3
src/NWints/api/int_l1eh1.F
View file

@ -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"

3
src/NWints/api/int_l1eke.F
View file

@ -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"

3
src/NWints/api/int_l1eov.F
View file

@ -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"

3
src/NWints/api/int_l1epe.F
View file

@ -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"

3
src/NWints/api/int_l2e2c.F
View file

@ -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"

3
src/NWints/api/int_l2e3c.F
View file

@ -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"

3
src/NWints/api/int_l2e4c.F
View file

@ -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"

3
src/NWints/api/int_lgen1e.F
View file

@ -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"

3
src/NWints/api/int_mpole.F
View file

@ -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"

3
src/NWints/api/int_mpolel.F
View file

@ -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"

4
src/NWints/api/int_nbf.fh
View file

@ -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)

6
src/NWints/api/int_nint.F
View file

@ -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

3
src/NWints/api/int_pgen1e.F
View file

@ -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

3
src/NWints/api/int_projpole.F
View file

@ -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"

4
src/NWints/api/intb_2e4c.F
View file

@ -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"

3
src/NWints/api/intb_init4c.F
View file

@ -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"

4
src/NWints/api/intbd_2e4c.F
View file

@ -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

3
src/NWints/api/intd_1e3ov.F
View file

@ -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"

4
src/NWints/api/intd_1eh1.F
View file

@ -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"

3
src/NWints/api/intd_1eke.F
View file

@ -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"

3
src/NWints/api/intd_1eov.F
View file

@ -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"

3
src/NWints/api/intd_2e2c.F
View file

@ -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"

3
src/NWints/api/intd_2e3c.F
View file

@ -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"

4
src/NWints/api/intd_2e4c.F
View file

@ -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

3
src/NWints/api/intd_init.F
View file

@ -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

3
src/NWints/api/intd_mpolel.F
View file

@ -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"

4
src/NWints/api/intdd_1eh1.F
View file

@ -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"

3
src/NWints/api/intdd_1eov.F
View file

@ -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"

3
src/NWints/api/intdd_2e2c.F
View file

@ -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"

3
src/NWints/api/intdd_2e3c.F
View file

@ -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"

3
src/NWints/api/intdd_2e4c.F
View file

@ -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"

3
src/NWints/api/intdd_init.F
View file

@ -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

3
src/NWints/api/intp_1e1cpe.F
View file

@ -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"

3
src/NWints/api/intp_1eke.F
View file

@ -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"

3
src/NWints/api/intp_1eov.F
View file

@ -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"

3
src/NWints/api/intp_1epe.F
View file

@ -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"

3
src/NWints/api/intp_2e2c.F
View file

@ -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 = <bra_g(ish)|ket_g(jsh)>
c
#include "apiP.fh"
#include "bas.fh"
#include "nwc_const.fh"
#include "basP.fh"
#include "basdeclsP.fh"
#include "geomP.fh"

3
src/NWints/api/intp_2e3c.F
View file

@ -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 = <bra_g(ish)|ket_g(jsh).ket_g(ksh)>
c
#include "apiP.fh"
#include "bas.fh"
#include "nwc_const.fh"
#include "basP.fh"
#include "basdeclsP.fh"
#include "geomP.fh"

3
src/NWints/api/intp_2e3ct.F
View file

@ -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 = <bra_g(ish)bra_g(jsh)|ket_g(ksh)>
c
#include "apiP.fh"
#include "bas.fh"
#include "nwc_const.fh"
#include "basP.fh"
#include "basdeclsP.fh"
#include "geomP.fh"

3
src/NWints/api/intp_mpole.F
View file

@ -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"

3
src/NWints/api/intp_mpolel.F
View file

@ -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"

3
src/NWints/api/intp_txyz.F
View file

@ -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

3
src/NWints/api/intpd_1e1cpe.F
View file

@ -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"

3
src/NWints/api/intpd_1eke.F
View file

@ -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"

3
src/NWints/api/intpd_1eov.F
View file

@ -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"

3
src/NWints/api/intpd_1epe.F
View file

@ -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"

3
src/NWints/api/intpd_2e2c.F
View file

@ -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 = <bra_g(ish)|ket_g(jsh)>
c
#include "apiP.fh"
#include "bas.fh"
#include "nwc_const.fh"
#include "basP.fh"
#include "basdeclsP.fh"
#include "geomP.fh"

3
src/NWints/api/intpd_2e3c.F
View file

@ -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 = <bra_g(ish)|ket_g(jsh).ket_g(ksh),3=xyz,3=atoms>
c
#include "apiP.fh"
#include "bas.fh"
#include "nwc_const.fh"
#include "basP.fh"
#include "basdeclsP.fh"
#include "geomP.fh"

3
src/NWints/api/intpd_2e3ct.F
View file

@ -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 = <bra_g(ish)bra_g(jsh)|ket_g(ksh),3=xyz,3=atoms>
c
#include "apiP.fh"
#include "bas.fh"
#include "nwc_const.fh"
#include "basP.fh"
#include "basdeclsP.fh"
#include "geomP.fh"

3
src/NWints/api/intpd_mpolel.F
View file

@ -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"

3
src/NWints/api/intso_1e.F
View file

@ -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"

3
src/NWints/auxil/int_norm.F
View file

@ -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"

3
src/NWints/auxil/int_norm_2c.F
View file

@ -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"

4
src/NWints/ecp/int_ecp.F
View file

@ -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"

3
src/NWints/hondo/hnd_dd1emem.F
View file

@ -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"

3
src/NWints/ints_sp/genr70.F
View file

@ -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"

7
src/NWints/texas/texas_face.F
View file

@ -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

4
src/atomscf/atomz.fh
View file

@ -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

3
src/atomscf/atscf_ecp.F
View file

@ -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"

8
src/basis/bas_blas.F
View file

@ -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"

10
src/basis/bas_blasP.F
View file

@ -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"

3
src/basis/bas_checksum.F
View file

@ -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"

12
src/basis/bas_input.F
View file

@ -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"

18
src/basis/bas_staticP.fh
View file

@ -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)
*

63
src/basis/basis.F
View file

@ -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"

18
src/basis/basisP.F
View file

@ -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

5
src/basis/libcheck.F
View file

@ -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

9
src/ddscf/ao_replicated.F
View file

@ -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

7
src/ddscf/fock_2e_a.F
View file

@ -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?

5
src/ddscf/fock_2e_task.F
View file

@ -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

24
src/ddscf/localize.F
View file

@ -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

3
src/develop/kgdtest.F
View file

@ -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"

12
src/develop/rak20.F
View file

@ -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"

1
src/develop/rak23.F
View file

@ -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

3
src/develop/rak25.F
View file

@ -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"

3
src/develop/rak26.F
View file

@ -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"

3
src/develop/rak27.F
View file

@ -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"

1
src/develop/rak30.F
View file

@ -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

9
src/develop/raktest.F
View file

@ -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

2
src/driver/coptopt.fh
View file

@ -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

1
src/driver/driver_input.F
View file

@ -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"

28
src/driver/opt_drv.F
View file

@ -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

84
src/geom/geom.F
View file

@ -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

6
src/geom/geomP.fh
View file

@ -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

3
src/geom/geom_1d.F
View file

@ -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

3
src/geom/geom_2d.F
View file

@ -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

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