Added a Numerical Hartree-Fock Program for Diatomic Molecules.

This program package calcluates virtually exact solution of the
Hartree-Fock and Hartree-Fock-Salter equations for diatomic
molecules (distributed under GPL).

8 files changed, 495 insertions, 0 deletions

diff --git a/science/2dhf/Makefile b/science/2dhf/Makefile
new file mode 100644
index 000000000000..bb16469d8997
--- /dev/null
+++ b/science/2dhf/Makefile
@@ -0,0 +1,63 @@
+# New ports collection makefile for:	2dhf
+# Date created:				24 July 2003
+# Whom:					NAKATA, Maho <maho@FreeBSD.org>
+#
+# $FreeBSD$
+#
+
+PORTNAME=	2dhf
+PORTVERSION=	2003.02
+CATEGORIES=	science
+MASTER_SITES=	http://staff.csc.fi/~laaksone/2d/admin/
+DISTNAME=	${PORTNAME}_02.03
+EXTRACT_SUFX=	.tgz
+
+MAINTAINER=	maho@FreeBSD.org
+COMMENT=	A Numerical Hartree-Fock Program for Diatomic Molecules
+
+LIB_DEPENDS=	lapack:${PORTSDIR}/math/lapack \
+		atlas:${PORTSDIR}/math/atlas
+
+.if defined(WITH_OPTIMIZED_FLAGS)
+FFLAGS+=	-O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double
+.if (${MACHINE_ARCH} == "i386")
+FFLAGS+=	-mfancy-math-387
+.endif # i386
+.endif
+
+pre-everything::
+	@${ECHO_CMD} "You can optimize by setting WITH_OPTIMIZED_FLAGS=yes."
+
+WRKSRC=		${WRKDIR}/${PORTNAME}
+USE_GMAKE=	yes
+USE_REINPLACE=  yes
+
+do-extract:
+	${MKDIR} ${WRKSRC}
+	@(cd ${WRKSRC} ;  ${TAR} xfz ${DISTDIR}/${DISTNAME}${EXTRACT_SUFX})
+
+post-patch:
+	@${REINPLACE_CMD} -e 's,%%FC%%,${FC},g ; \
+	s,%%FFLAGS%%,${FFLAGS},g ; \
+	s,%%CC%%,${CC},g ; \
+	s,%%CFLAGS%%,${CFLAGS},g ; \
+	s,%%LOCALBASE%%,${LOCALBASE},g' \
+	 ${WRKSRC}/Makefile
+	@${REINPLACE_CMD} -e 's,%%PREFIX%%,${PREFIX},g' \
+	 ${WRKSRC}/bin/xhf
+do-build:
+	@${MKDIR} ${WRKSRC}/obj ; cd ${WRKSRC} ; ${GMAKE}
+
+do-install:
+	@cd ${WRKSRC} ; ${INSTALL_PROGRAM} bin/x2dhf ${PREFIX}/bin/x2dhf
+	@cd ${WRKSRC} ; ${INSTALL_SCRIPT}  bin/xhf   ${PREFIX}/bin/xhf
+.if !defined(NOPORTDOCS)
+	@${MKDIR} ${DOCSDIR}
+	@cd ${WRKSRC}/doc ; ${INSTALL_DATA} 2dhf.pdf users_guide.pdf ${DOCSDIR}
+	@${MKDIR} ${DOCSDIR}/users_guide
+	@cd ${WRKSRC}/doc/users_guide ; ${INSTALL_DATA} * ${DOCSDIR}/users_guide
+	@${MKDIR} ${EXAMPLESDIR}
+	@cd ${WRKSRC}/examples/ ; ${TAR} -chf - . | \
+		${TAR} -xf - -C ${EXAMPLESDIR}
+.endif
+.include <bsd.port.mk>
diff --git a/science/2dhf/distinfo b/science/2dhf/distinfo
new file mode 100644
index 000000000000..1c10e86370bd
--- /dev/null
+++ b/science/2dhf/distinfo
@@ -0,0 +1 @@
+MD5 (2dhf_02.03.tgz) = b288bd140c3cb2e40dc4425a3d1f7387
diff --git a/science/2dhf/files/patch-Makefile b/science/2dhf/files/patch-Makefile
new file mode 100644
index 000000000000..127e1a4c04d9
--- /dev/null
+++ b/science/2dhf/files/patch-Makefile
@@ -0,0 +1,35 @@
+--- Makefile.orig	Sat Jan 18 08:19:53 2003
++++ Makefile	Thu Jul 24 17:40:01 2003
+@@ -55,8 +55,9 @@
+ 
+ # set system type/compiler
+ # available keywords are: cray, dec, ibm, lahey, linux, sgi, solaris
++# and freebsd
+ 
+-SYSTEM = linux
++SYSTEM = freebsd
+ 
+ # if BLAS library is available set the BLAS variable to yes
+ BLAS = no
+@@ -145,6 +146,21 @@
+ 
+ 	CC = gcc
+ 	CFLAGS =
++endif	
++
++# FreeBSD 
++ifeq ($(SYSTEM),freebsd)
++	FC = %%FC%%
++	FFLAGS = %%FFLAGS%%
++#	-fstrength-reduce -funroll-loops
++#	FFLAGS = -O1 -malign-double 
++#       FFLAGS = -g -C 
++	FFLAGS_ADD =  -w -ffixed-line-length-none
++	FLIB = -L%%LOCALBASE%%/lib -lf77blas -latlas
++	BLAS = yes
++
++	CC = %%CC%%
++	CFLAGS = %%CFLAGS%%
+ endif	
+ 
+ # SGI
diff --git a/science/2dhf/files/patch-bin+xhf b/science/2dhf/files/patch-bin+xhf
new file mode 100644
index 000000000000..1a83897b39c4
--- /dev/null
+++ b/science/2dhf/files/patch-bin+xhf
@@ -0,0 +1,11 @@
+--- bin/xhf.org	Thu Jul 24 18:25:05 2003
++++ bin/xhf	Thu Jul 24 18:26:38 2003
+@@ -99,7 +99,7 @@
+ 	endif
+ 	echo '     '
+ #  envoke x2dhf program
+-	nice +19 ./x2dhf < $1.data  
++	nice +19 %%PREFIX%%/bin/x2dhf < $1.data  
+     endif
+ 
+     if ( $1 != 'remove' ) then
diff --git a/science/2dhf/files/patch-src+fmalloc.c b/science/2dhf/files/patch-src+fmalloc.c
new file mode 100644
index 000000000000..a051ab093525
--- /dev/null
+++ b/science/2dhf/files/patch-src+fmalloc.c
@@ -0,0 +1,14 @@
+--- src/fmalloc.c.orig	Thu Jul 24 17:32:52 2003
++++ src/fmalloc.c	Thu Jul 24 17:33:22 2003
+@@ -15,7 +15,11 @@
+ 
+ #include <stdio.h>
+ #include <sys/types.h>
++#ifdef __FreeBSD__ 
++#include <stdlib.h>
++#else
+ #include <malloc.h>
++#endif
+ 
+ /*
+       bv:     is an integer to contain the address to the reserved
diff --git a/science/2dhf/files/patch-src+getusedcpu.c b/science/2dhf/files/patch-src+getusedcpu.c
new file mode 100644
index 000000000000..fabdbf41caf6
--- /dev/null
+++ b/science/2dhf/files/patch-src+getusedcpu.c
@@ -0,0 +1,33 @@
+--- src/getusedcpu.c.orig	Sat Jan  4 21:21:37 2003
++++ src/getusedcpu.c	Thu Jul 24 17:30:40 2003
+@@ -66,7 +66,9 @@
+ #include <stdio.h>
+ #include <string.h>
+ #include <ctype.h>
+-
++#ifdef __FreeBSD__ 
++#include <sys/unistd.h>
++#endif
+ 
+ #include <sys/types.h>
+ #include <sys/times.h>
+@@ -109,6 +111,9 @@
+ #elif defined(ymp)
+    start       = (float)(buffer.tms_utime  + buffer.tms_stime)  / (float)(CLK_TCK);
+    start_child = (float)(buffer.tms_cutime + buffer.tms_cstime) / (float)(CLK_TCK);
++#elif defined(__FreeBSD__)
++   start       = (float)(buffer.tms_utime  + buffer.tms_stime)  / (float)(_SC_CLK_TCK);
++   start_child = (float)(buffer.tms_cutime + buffer.tms_cstime) / (float)(_SC_CLK_TCK);
+ #else
+    start       = (float)(buffer.tms_utime  + buffer.tms_stime)  / (float)(HZ);
+    start_child = (float)(buffer.tms_cutime + buffer.tms_cstime) / (float)(HZ);
+@@ -121,6 +126,9 @@
+ #elif defined(ymp)
+    *Msecs = (float)(buffer.tms_utime  + buffer.tms_stime)  / (float)(CLK_TCK) - start;
+    *Csecs = (float)(buffer.tms_cutime + buffer.tms_cstime) / (float)(CLK_TCK) - start_child;
++#elif defined(__FreeBSD__)
++   *Msecs = (float)(buffer.tms_utime  + buffer.tms_stime)  / (float)(_SC_CLK_TCK) - start;
++   *Csecs = (float)(buffer.tms_cutime + buffer.tms_cstime) / (float)(_SC_CLK_TCK) - start_child;
+ #else
+    *Msecs = (float)(buffer.tms_utime  + buffer.tms_stime)  / (float)(HZ) - start;
+    *Csecs = (float)(buffer.tms_cutime + buffer.tms_cstime) / (float)(HZ) - start_child;
diff --git a/science/2dhf/pkg-descr b/science/2dhf/pkg-descr
new file mode 100644
index 000000000000..90fc46d8cf5d
--- /dev/null
+++ b/science/2dhf/pkg-descr
@@ -0,0 +1,8 @@
+A Numerical Hartree-Fock Program for Diatomic Molecules
+
+The program finds virtually exact solution of the Hartree-Fock
+and Hartree-Fock-Slater equations for diatomic molecules. The
+lowest eigenstates of a given irreducible representation and
+spin can be obtained. Distributed under GPL.
+
+WWW: http://staff.csc.fi/~laaksone/Num2d.html
diff --git a/science/2dhf/pkg-plist b/science/2dhf/pkg-plist
new file mode 100644
index 000000000000..5ad5805d02bf
--- /dev/null
+++ b/science/2dhf/pkg-plist
@@ -0,0 +1,330 @@
+bin/xhf
+bin/x2dhf
+%%PORTDOCS%%%%DOCSDIR%%/2dhf.pdf
+%%PORTDOCS%%%%DOCSDIR%%/users_guide.pdf
+%%PORTDOCS%%%%DOCSDIR%%/users_guide/index.html
+%%PORTDOCS%%%%DOCSDIR%%/users_guide/users_guide.html
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