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Semi-empirical (MNDO, etc.) molecular orbital calculation

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PR:             ports/8863
Submitted by:   Ryo MIYAMOTO rmiya@cc.hirosaki-u.ac.jp
This commit is contained in:
Satoshi Taoka 1999-05-06 08:23:21 +00:00
parent d05574972e
commit f9974dbc46
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=18535
11 changed files with 213 additions and 0 deletions
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36
biology/mopac/Makefile Normal file
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# New ports collection makefile for: mopac
# Version required: 7
# Date created: 1997-04-23
# Whom: Ryo MIYAMOTO <rmiya@cc.hirosaki-u.ac.jp>
#
# $Id: Makefile,v 1.1.1.1 1999/04/01 08:06:43 taoka Exp $
#
DISTNAME= mopac7
PKGNAME= mopac-7.02
CATEGORIES= biology
MASTER_SITES= ftp://ccl.osc.edu/pub/chemistry/software/SOURCES/FORTRAN/mopac7_sources/
DISTFILES= mopac7.tar.Z mopac7-man.tar.Z
PATCH_SITES= ftp://ccl.osc.edu/pub/chemistry/software/LINUX/mopac7/old-version-95.06.21/
PATCHFILES= mopac7-linux.diff.Z
PATCH_DIST_STRIP= -p1
MAINTAINER= rmiya@cc.hirosaki-u.ac.jp
USE_GMAKE= yes
post-patch:
${CP} ${WRKDIR}/${DISTNAME}/esp.rof ${WRKDIR}/${DISTNAME}/esp.f
pre-install:
${CP} ${FILESDIR}/rmopac ${WRKDIR}/${DISTNAME}/rmopac
${RM} -rf ${PREFIX}/share/doc/mopac
${MKDIR} ${PREFIX}/share/doc/mopac
post-install:
${INSTALL_DATA} ${FILESDIR}/h2o.dat ${PREFIX}/share/doc/mopac/
${INSTALL_DATA} ${WRKDIR}/mopac7-man/mopac.tex ${PREFIX}/share/doc/mopac/
${INSTALL_DATA} ${WRKDIR}/mopac7-man/mopac.dvi ${PREFIX}/share/doc/mopac
.include <bsd.port.mk>

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MD5 (mopac7.tar.Z) = 25381846cdd825773ff05039dd5dc548
MD5 (mopac7-man.tar.Z) = 8f9895905ae98552b8f2622870a338e1
MD5 (mopac7-linux.diff.Z) = e5d8830da5e6f47d082c2f7dc8158692

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biology/mopac/files/h2o.dat Normal file
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pm3 vector gnorm=0
h2o.dat
h2o.dat
O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0000
H 0.9730005 1 0.000000 0 0.000000 0 1 0 0 0.0000
H 0.9730879 1 104.580675 1 0.000000 0 1 2 0 0.0000

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*** matou1.f.2 Wed Apr 23 16:26:50 1997
--- matou1.f Wed Apr 23 16:32:56 1997
***************
*** 2,8 ****
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
! PARAMETER (MAXDIM=MAX(MAXORB,3*NUMATM))
DIMENSION A(NR,NR),B(NDIM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
--- 2,9 ----
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
! C PARAMETER (MAXDIM=MAX(MAXORB,3*NUMATM))
! PARAMETER (MAXDIM=(MAXORB+3*NUMATM))
DIMENSION A(NR,NR),B(NDIM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,

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*** SIZES.2 Wed Apr 23 16:26:42 1997
--- SIZES Wed Apr 23 16:36:49 1997
***************
*** 10,16 ****
* ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE
* SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE
*
! PARAMETER (MAXHEV=30, MAXLIT=30)
PARAMETER (MAXTIM=3600, MAXDMP=3600)
PARAMETER (ISYBYL=0)
*
--- 10,16 ----
* ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE
* SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE
*
! PARAMETER (MAXHEV=50, MAXLIT=50)
PARAMETER (MAXTIM=3600, MAXDMP=3600)
PARAMETER (ISYBYL=0)
*
***************
*** 32,38 ****
* MAXHES AREA OF HESSIAN MATRIX
* MAXALL LARGER THAN MAXORB OR MAXPAR.
************************************************************************
! PARAMETER (VERSON=7.01D0)
PARAMETER (NUMATM=MAXHEV+MAXLIT)
PARAMETER (MAXORB=4*MAXHEV+MAXLIT)
PARAMETER (MAXPAR=3*NUMATM)
--- 32,38 ----
* MAXHES AREA OF HESSIAN MATRIX
* MAXALL LARGER THAN MAXORB OR MAXPAR.
************************************************************************
! PARAMETER (VERSON=7.02D0)
PARAMETER (NUMATM=MAXHEV+MAXLIT)
PARAMETER (MAXORB=4*MAXHEV+MAXLIT)
PARAMETER (MAXPAR=3*NUMATM)

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*** readmo.f.2 Wed Apr 23 17:28:03 1997
--- readmo.f Wed Apr 23 17:30:15 1997
***************
*** 50,55 ****
--- 50,56 ----
C
DIMENSION LOPT(3,NUMATM)
CHARACTER KEYWRD*241, KOMENT*81, TITLE*81, LINE*80, BANNER*80
+ * ,BANNR2*80
CHARACTER KEYS(80)*1, SPACE*1, SPACE2*2, CH*1, CH2*2
CHARACTER ELEMNT*2, IDATE*24, GETNAM*80, NAME*4, NAMO*4, ISTA*4
COMMON /KEYWRD/ KEYWRD
***************
*** 221,227 ****
--- 222,231 ----
C
BANNER=' ** MOPAC FOR LINUX (PUBLIC DOMAIN VERSION) '//
1' MTA ATOMKI, Debrecen, 95-JUN-21 **'
+ BANNR2=' ** Porting to FreeBSD 2.1R by Hiroki Minematu'//
+ 1' and Ryo MIYAMOTO, 1997-04-23 **'
WRITE(6,'(A)')BANNER
+ WRITE(6,'(A)')BANNR2
C
C THE BANNER DOES NOT APPEAR ANYWHERE ELSE.
C

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*** Makefile.2 Wed Apr 23 22:14:31 1997
--- Makefile Wed Apr 23 22:16:32 1997
***************
*** 15,21 ****
SIZEDEPSRC := $(shell grep -l -i ' INCLUDE ' *.f; true)
SIZEDEPEND = $(SIZEDEPSRC:.f=.o)
MOPAC = MOPAC7
! MOPACSHELL = mopac
BINDIR = /usr/local/bin
OWNER = root.bin
--- 15,21 ----
SIZEDEPSRC := $(shell grep -l -i ' INCLUDE ' *.f; true)
SIZEDEPEND = $(SIZEDEPSRC:.f=.o)
MOPAC = MOPAC7
! MOPACSHELL = rmopac
BINDIR = /usr/local/bin
OWNER = root.bin
***************
*** 23,28 ****
--- 23,30 ----
@echo -n "Loading $@ ... "
f77 -O $(OBJS) -o $@
@echo "done"
+
+ all: $(MOPAC)
clean:
$(RM) $(OBJS) *.trace core

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#!/bin/csh -f
#
set job = $1
set mopacdir = /usr/local/bin
set smallmopac = MOPAC7
#
# Check that prior copies of files do not exist
foreach file (out log arc end)
if -e $job.$file mv $job.$file $job.$file.$$
end
#
# Now, make all the necessary assignments
#
setenv FOR005 $job.dat
setenv FOR006 $job.out
setenv FOR009 $job.res
setenv FOR010 $job.den
setenv FOR011 $job.log
setenv FOR012 $job.arc
setenv FOR013 $job.gpt
setenv FOR016 $job.syb
setenv FOR020 $job.ump
setenv SETUP SETUP.DAT
setenv SHUTDOWN $job.end
if -e core rm core
if -e fort.2 rm fort.2
if -e fort.16 rm fort.16
#
time $mopacdir/$smallmopac >> $job.log
#
echo job $job is finished
head -3 $job.dat
if -e core rm core
if -e fort.2 rm fort.2
if -e fort.16 rm fort.16
#
if -e SHUTDOWN rm SHUTDOWN
if -e $job.end rm $job.end
if -e nul rm nul
exit

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Semi-empirical (MNDO, etc.) molecular orbital calculation

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This is a port of MOPAC7, semi-empirical (MNDO, AM1, PM3, MINDO/3)
molecular orbital calculation.
Public domain version of MOPAC93.
This port uses Linux patch.
Minematsu makes FreeBSD patchs, and Miyamoto is porting them.
And enlarging max atoms as MAXHEV=50 & MAXLIT=50.
--
rmiya

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bin/MOPAC7
bin/rmopac
share/doc/mopac/mopac.tex
share/doc/mopac/mopac.dvi
share/doc/mopac/h2o.dat
@dirrm share/doc/mopac