Density functional molecular orbital calculation.

PR:		11647
Submitted by:	Ryo MIYAMOTO <rmiya@cc.hirosaki-u.ac.jp>

7 files changed, 226 insertions, 0 deletions

diff --git a/biology/deft/Makefile b/biology/deft/Makefile
new file mode 100644
index 0000000..ae44b51
--- /dev/null
+++ b/biology/deft/Makefile
@@ -0,0 +1,43 @@
+# New ports collection makefile for:  DeFT
+# Version required:  2.2
+# Date created:  1999-01-11
+# Whom:	 Ryo MIYAMOTO <rmiya@cc.hirosaki-u.ac.jp>
+#
+# $Id$
+#
+
+DISTNAME=	DeFT_2.2
+PKGNAME=	deft-2.2
+CATEGORIES=	biology
+MASTER_SITES=	ftp://theory.chem.uottawa.ca/pub/
+EXTRACT_SUFX=	.tar.Z
+
+MAINTAINER=	rmiya@cc.hirosaki-u.ac.jp
+
+WRKSRC=		${WRKDIR}/DeFT_2.2/source
+
+post-configure:
+	${CP} ${FILESDIR}/Makefile.deft ${WRKSRC}/Makefile
+
+pre-install:
+	${RM} -rf ${PREFIX}/share/doc/DeFT
+	${MKDIR} ${PREFIX}/share/doc/DeFT
+.if !defined(NOPORTDOCS)
+	${MKDIR} ${PREFIX}/share/doc/DeFT/examples
+.endif
+
+do-install:
+	${INSTALL_PROGRAM} ${WRKSRC}/DeFT.exec ${PREFIX}/bin/
+	${INSTALL_SCRIPT} ${WRKDIR}/${DISTNAME}/examples/DeFT ${PREFIX}/bin/
+	${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/bases ${PREFIX}/share/doc/DeFT/
+
+post-install:
+.if !defined(NOPORTDOCS)
+	${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/README_Liability ${PREFIX}/share/doc/DeFT/
+	${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/input.*  ${PREFIX}/share/doc/DeFT/
+	${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/install.*  ${PREFIX}/share/doc/DeFT/
+	${INSTALL_DATA} ${WRKDIR}/${DISTNAME}/examples/*  ${PREFIX}/share/doc/DeFT/examples/
+	${RM} -f ${PREFIX}/share/doc/DeFT/examples/DeFT*
+.endif
+
+.include <bsd.port.mk>
diff --git a/biology/deft/distinfo b/biology/deft/distinfo
new file mode 100644
index 0000000..9a73df5
--- /dev/null
+++ b/biology/deft/distinfo
@@ -0,0 +1 @@
+MD5 (DeFT_2.2.tar.Z) = be72e0ee373cb9f650daa3a550ed9132
diff --git a/biology/deft/files/Makefile.deft b/biology/deft/files/Makefile.deft
new file mode 100644
index 0000000..e4e8cf8
--- /dev/null
+++ b/biology/deft/files/Makefile.deft
@@ -0,0 +1,17 @@
+#
+# Makefile for DeFT
+#
+TARGET = DeFT.exec
+FFLAGS = -O2 -malign-double -Nn802
+LFLAGS = 
+SRCS:sh = ls *.f
+OBJS = $(SRCS:.f=.o)
+
+all: ${TARGET}
+
+${TARGET}: ${OBJS}
+	${FC} ${LFLAGS} ${OBJS} -o $@
+
+clean:
+	rm -f ${OBJS} ${TARGET}
+
diff --git a/biology/deft/files/patch-aa b/biology/deft/files/patch-aa
new file mode 100644
index 0000000..e498e17
--- /dev/null
+++ b/biology/deft/files/patch-aa
@@ -0,0 +1,45 @@
+*** ../examples/DeFT	Fri Aug 28 06:35:41 1998
+--- ../examples/DeFT.new	Sun May  9 23:41:43 1999
+***************
+*** 1,10 ****
+  #
+! # here is the shell for running DeFT
+  #
+  
+! setenv my_directory $HOME/DeFT_2.2/examples
+! setenv DeFT_directory $HOME/DeFT_2.2
+! setenv temp_directory /scratch/tmp$$
+  
+  mkdir $temp_directory
+  cd $temp_directory
+--- 1,11 ----
++ #!/bin/csh -f
+  #
+! # running DeFT
+  #
+  
+! setenv my_directory $2
+! setenv DeFT_directory /usr/local/share/doc/DeFT
+! setenv temp_directory /usr/tmp/tmp$$
+  
+  mkdir $temp_directory
+  cd $temp_directory
+***************
+*** 19,27 ****
+  
+  chmod u+w $temp_directory/*
+  
+! cp $DeFT_directory/source/DeFT             DeFT
+! 
+! time DeFT < input >& $my_directory/$1.out
+  
+  cp new_restart $my_directory/$1.rst
+  cp espf        $my_directory/$1.espf
+--- 20,26 ----
+  
+  chmod u+w $temp_directory/*
+  
+! time DeFT.exec < input >& $my_directory/$1.out
+  
+  cp new_restart $my_directory/$1.rst
+  cp espf        $my_directory/$1.espf
diff --git a/biology/deft/pkg-comment b/biology/deft/pkg-comment
new file mode 100644
index 0000000..4f0f014
--- /dev/null
+++ b/biology/deft/pkg-comment
@@ -0,0 +1 @@
+Density functional molecular orbital calculation.
diff --git a/biology/deft/pkg-descr b/biology/deft/pkg-descr
new file mode 100644
index 0000000..efd4f3f
--- /dev/null
+++ b/biology/deft/pkg-descr
@@ -0,0 +1,10 @@
+DeFT is a density functional moleculat orbital 
+calculation program. 
+
+Basis sets are prepared for H to Xe. 
+
+See the following web pages,
+http://www.chem.uottawa.ca/DeFT.html
+
+--
+rmiya
diff --git a/biology/deft/pkg-plist b/biology/deft/pkg-plist
new file mode 100644
index 0000000..35ad781
--- /dev/null
+++ b/biology/deft/pkg-plist
@@ -0,0 +1,109 @@
+bin/DeFT.exec
+bin/DeFT
+share/doc/DeFT/README_Liability
+share/doc/DeFT/bases
+share/doc/DeFT/input.dvi
+share/doc/DeFT/input.ps
+share/doc/DeFT/input.tex
+share/doc/DeFT/install.dvi
+share/doc/DeFT/install.ps
+share/doc/DeFT/install.tex
+share/doc/DeFT/examples/1,3-difluorobenzene.dft
+share/doc/DeFT/examples/1,3-difluorobenzene.out
+share/doc/DeFT/examples/2-hydroxybicyclopentane.dft
+share/doc/DeFT/examples/2-hydroxybicyclopentane.out
+share/doc/DeFT/examples/README
+share/doc/DeFT/examples/acetone.dft
+share/doc/DeFT/examples/acetone.out
+share/doc/DeFT/examples/acetone_a.dft
+share/doc/DeFT/examples/acetone_a.out
+share/doc/DeFT/examples/acetone_b.dft
+share/doc/DeFT/examples/acetone_b.out
+share/doc/DeFT/examples/acetylene.dft
+share/doc/DeFT/examples/acetylene.out
+share/doc/DeFT/examples/allene.dft
+share/doc/DeFT/examples/allene.out
+share/doc/DeFT/examples/ammonia.dft
+share/doc/DeFT/examples/ammonia.out
+share/doc/DeFT/examples/benzaldehyde.dft
+share/doc/DeFT/examples/benzaldehyde.out
+share/doc/DeFT/examples/benzene.dft
+share/doc/DeFT/examples/benzene.out
+share/doc/DeFT/examples/bh4-.dft
+share/doc/DeFT/examples/bh4-.out
+share/doc/DeFT/examples/c_atom.dft
+share/doc/DeFT/examples/c_atom.out
+share/doc/DeFT/examples/ch2.dft
+share/doc/DeFT/examples/ch2.out
+share/doc/DeFT/examples/disilyl_ether.dft
+share/doc/DeFT/examples/disilyl_ether.out
+share/doc/DeFT/examples/ethane.dft
+share/doc/DeFT/examples/ethane.out
+share/doc/DeFT/examples/ethanol.dft
+share/doc/DeFT/examples/ethanol.out
+share/doc/DeFT/examples/ethylene_a.dft
+share/doc/DeFT/examples/ethylene_a.out
+share/doc/DeFT/examples/ethylene_b.dft
+share/doc/DeFT/examples/ethylene_b.out
+share/doc/DeFT/examples/f_atom.dft
+share/doc/DeFT/examples/f_atom.out
+share/doc/DeFT/examples/formaldehyde_a.dft
+share/doc/DeFT/examples/formaldehyde_a.out
+share/doc/DeFT/examples/formaldehyde_b.dft
+share/doc/DeFT/examples/formaldehyde_b.out
+share/doc/DeFT/examples/furan.dft
+share/doc/DeFT/examples/furan.out
+share/doc/DeFT/examples/hcn_a.dft
+share/doc/DeFT/examples/hcn_a.out
+share/doc/DeFT/examples/hcn_b.dft
+share/doc/DeFT/examples/hcn_b.out
+share/doc/DeFT/examples/hydroxide_a.dft
+share/doc/DeFT/examples/hydroxide_a.out
+share/doc/DeFT/examples/hydroxide_b.dft
+share/doc/DeFT/examples/hydroxide_b.out
+share/doc/DeFT/examples/hydroxide_c.dft
+share/doc/DeFT/examples/hydroxide_c.out
+share/doc/DeFT/examples/hydroxysulphane.dft
+share/doc/DeFT/examples/hydroxysulphane.out
+share/doc/DeFT/examples/malonaldehyde_a.dft
+share/doc/DeFT/examples/malonaldehyde_a.out
+share/doc/DeFT/examples/malonaldehyde_b.dft
+share/doc/DeFT/examples/malonaldehyde_b.out
+share/doc/DeFT/examples/malonaldehyde_c.dft
+share/doc/DeFT/examples/malonaldehyde_c.out
+share/doc/DeFT/examples/malonaldehyde_d.dft
+share/doc/DeFT/examples/malonaldehyde_d.out
+share/doc/DeFT/examples/malonaldehyde_e.dft
+share/doc/DeFT/examples/malonaldehyde_e.out
+share/doc/DeFT/examples/malonaldehyde_f.dft
+share/doc/DeFT/examples/malonaldehyde_f.out
+share/doc/DeFT/examples/malonaldehyde_g.dft
+share/doc/DeFT/examples/malonaldehyde_g.out
+share/doc/DeFT/examples/malonaldehyde_h.dft
+share/doc/DeFT/examples/malonaldehyde_h.out
+share/doc/DeFT/examples/malonaldehyde_i.dft
+share/doc/DeFT/examples/malonaldehyde_i.out
+share/doc/DeFT/examples/methanol.dft
+share/doc/DeFT/examples/methanol.out
+share/doc/DeFT/examples/methylamine.dft
+share/doc/DeFT/examples/methylamine.out
+share/doc/DeFT/examples/neopentane.dft
+share/doc/DeFT/examples/neopentane.out
+share/doc/DeFT/examples/nh4+.dft
+share/doc/DeFT/examples/nh4+.out
+share/doc/DeFT/examples/o2.dft
+share/doc/DeFT/examples/o2.out
+share/doc/DeFT/examples/peroxide_a.dft
+share/doc/DeFT/examples/peroxide_a.out
+share/doc/DeFT/examples/peroxide_b.dft
+share/doc/DeFT/examples/peroxide_b.out
+share/doc/DeFT/examples/peroxide_c.dft
+share/doc/DeFT/examples/peroxide_c.out
+share/doc/DeFT/examples/peroxide_d.dft
+share/doc/DeFT/examples/peroxide_d.out
+share/doc/DeFT/examples/peroxide_e.dft
+share/doc/DeFT/examples/peroxide_e.out
+share/doc/DeFT/examples/water.dft
+share/doc/DeFT/examples/water.out
+@dirrm share/doc/DeFT/examples
+@dirrm share/doc/DeFT