Add mpqc 1.2.5, the massively parallel quantum computing library

and program.

PR:		26908
Submitted by:	batman <batman@udel.edu>

7 files changed, 124 insertions, 0 deletions

diff --git a/science/Makefile b/science/Makefile
index 84cab0f263df..ee735d44efb8 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -1,5 +1,6 @@
 # $FreeBSD$
 #
+    SUBDIR += mpqc
 
     SUBDIR += chemtool
     SUBDIR += clhep
diff --git a/science/mpqc/Makefile b/science/mpqc/Makefile
new file mode 100644
index 000000000000..dd5f36876d2f
--- /dev/null
+++ b/science/mpqc/Makefile
@@ -0,0 +1,22 @@
+# New ports collection makefile for:	mpqc
+# Date created:				27 April 2001
+# Whom:					batman <batman@udel.edu>
+#
+# $FreeBSD$
+#
+
+PORTNAME=	mpqc
+PORTVERSION=	1.2.5
+CATEGORIES=	science
+MASTER_SITES=	http://aros.ca.sandia.gov/~cljanss/mpqc/distrib/
+
+MAINTAINER=	batman@udel.edu
+
+BUILD_DEPENDS=	bison:${PORTSDIR}/devel/bison
+
+GNU_CONFIGURE=	yes
+USE_PERL5=	yes
+USE_GMAKE=	yes
+ALL_TARGET?=
+
+.include <bsd.port.mk>
diff --git a/science/mpqc/distinfo b/science/mpqc/distinfo
new file mode 100644
index 000000000000..576c72ca43fd
--- /dev/null
+++ b/science/mpqc/distinfo
@@ -0,0 +1 @@
+MD5 (mpqc-1.2.5.tar.gz) = acc3af0697a2fcd5ccac96ea32591821
diff --git a/science/mpqc/files/patch-symmetry::pointgrp.cc b/science/mpqc/files/patch-symmetry::pointgrp.cc
new file mode 100644
index 000000000000..2a5f8722f240
--- /dev/null
+++ b/science/mpqc/files/patch-symmetry::pointgrp.cc
@@ -0,0 +1,10 @@
+--- src/lib/math/symmetry/pointgrp.cc.orig	Wed Feb 21 20:52:39 2001
++++ src/lib/math/symmetry/pointgrp.cc	Fri Apr 27 15:28:50 2001
+@@ -54,6 +54,7 @@
+ #include <string.h>
+ #include <ctype.h>
+ #include <math.h>
++#include <float.h>
+
+ #include <util/misc/formio.h>
+ #include <util/state/stateio.h>
diff --git a/science/mpqc/pkg-comment b/science/mpqc/pkg-comment
new file mode 100644
index 000000000000..4465ccd8eefc
--- /dev/null
+++ b/science/mpqc/pkg-comment
@@ -0,0 +1 @@
+The massively parallel quantum computing library and program
diff --git a/science/mpqc/pkg-descr b/science/mpqc/pkg-descr
new file mode 100644
index 000000000000..c3a29afa4e15
--- /dev/null
+++ b/science/mpqc/pkg-descr
@@ -0,0 +1,22 @@
+MPQC is the Massively Parallel Quantum Chemistry Program. It computes
+properties of atoms and molecules from first principles using the time
+independent Schrodinger equation. It runs on a wide range of architectures
+ranging from individual workstations to symmetric multiprocessors to
+massively parallel computers. Its design is object oriented, using the C++
+programming language.
+
+Capabilities
+
+Closed shell and general restricted open shell Hartree-Fock energies and
+gradients
+
+Second order open shell perturbation theory (OPT2[2]) and Z-averaged
+perturbation theory (ZAPT2) energies.
+
+Second order closed shell Moller-Plesset perturbation theory energies and
+gradients.
+
+Robust internal coordinate geometry optimizer that efficiently optimizes
+molecules with many degrees of freedom.
+
+WWW: http://aros.ca.sandia.gov/~cljanss/mpqc/
diff --git a/science/mpqc/pkg-plist b/science/mpqc/pkg-plist
new file mode 100644
index 000000000000..f8ef4e58a92a
--- /dev/null
+++ b/science/mpqc/pkg-plist
@@ -0,0 +1,67 @@
+bin/sc-config
+bin/mpqc
+bin/scpr
+bin/scls
+lib/basis/3-21PPg.kv
+lib/basis/3-21PPgS.kv
+lib/basis/3-21g.kv
+lib/basis/3-21gS.kv
+lib/basis/4-31g.kv
+lib/basis/4-31gS.kv
+lib/basis/4-31gSS.kv
+lib/basis/6-311PPgL2d_2pR.kv
+lib/basis/6-311PPgL3df_3pdR.kv
+lib/basis/6-311PPgSS.kv
+lib/basis/6-311g.kv
+lib/basis/6-311gL2df_2pdR.kv
+lib/basis/6-311gS.kv
+lib/basis/6-311gSS.kv
+lib/basis/6-31PPg.kv
+lib/basis/6-31PPgS.kv
+lib/basis/6-31PPgSS.kv
+lib/basis/6-31PgS.kv
+lib/basis/6-31g.kv
+lib/basis/6-31gS.kv
+lib/basis/6-31gSS.kv
+lib/basis/aug-cc-pcv5z.kv
+lib/basis/aug-cc-pcvdz.kv
+lib/basis/aug-cc-pcvqz.kv
+lib/basis/aug-cc-pcvtz.kv
+lib/basis/aug-cc-pv5z.kv
+lib/basis/aug-cc-pv6z.kv
+lib/basis/aug-cc-pvdz.kv
+lib/basis/aug-cc-pvqz.kv
+lib/basis/aug-cc-pvtz.kv
+lib/basis/cc-pcv5z.kv
+lib/basis/cc-pcvdz.kv
+lib/basis/cc-pcvqz.kv
+lib/basis/cc-pcvtz.kv
+lib/basis/cc-pv5z.kv
+lib/basis/cc-pv6z.kv
+lib/basis/cc-pvdz.kv
+lib/basis/cc-pvqz.kv
+lib/basis/cc-pvtz.kv
+lib/basis/dz_LdunningR.kv
+lib/basis/dzp_LdunningR.kv
+lib/basis/dzp_P_diffuse_LdunningR.kv
+lib/basis/midi_LhuzinagaR.kv
+lib/basis/sto-2g.kv
+lib/basis/mini_LhuzinagaR.kv
+lib/basis/mini_LscaledR.kv
+lib/basis/nasa_ames_ano.kv
+lib/basis/sto-3g.kv
+lib/basis/sto-3gS.kv
+lib/basis/sto-6g.kv
+lib/basis/tz_LdunningR.kv
+lib/elisp/SC.el
+lib/elisp/compile.el
+lib/elisp/keyval.el
+lib/elisp/mpqc.el
+lib/perl/Molecule.pm
+lib/perl/QCParse.pm
+lib/perl/QCResult.pm
+lib/atominfo.kv
+lib/magic
+@dirrm lib/basis
+@dirrm lib/elisp
+@dirrm lib/perl