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Code Issues Releases Activity

* Migrate to gfortran

Browse Source 
* Update to 2005.05 version
* Change master site
This commit is contained in:
Maho Nakata 2007-01-09 08:54:01 +00:00
parent caa56aadad
commit 4d3ec3c9cd
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=181846
8 changed files with 99 additions and 285 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

37
science/2dhf/Makefile
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@ -6,11 +6,10 @@
#
PORTNAME= 2dhf
PORTVERSION= 2003.02
PORTREVISION= 1
PORTVERSION= 2005.05
CATEGORIES= science
MASTER_SITES= http://staff.csc.fi/~laaksone/2d/admin/
DISTNAME= ${PORTNAME}_02.03
MASTER_SITES= http://www.fizyka.umk.pl/~jkob/2dhf/
DISTNAME= ${PORTNAME}-05.05
EXTRACT_SUFX= .tgz
MAINTAINER= maho@FreeBSD.org
@ -21,8 +20,21 @@ BUILD_DEPENDS= bash:${PORTSDIR}/shells/bash2
BUILD_DEPENDS+= ${LOCALBASE}/intel_fc_80/bin/ifort:${PORTSDIR}/lang/ifc
BUILD_DEPENDS+= ${LOCALBASE}/intel_cc_80/bin/icc:${PORTSDIR}/lang/icc
.endif
LIB_DEPENDS= lapack:${PORTSDIR}/math/lapack \
atlas:${PORTSDIR}/math/atlas
.if exists(${LOCALBASE}/lib/libatlas_r.so) && !defined(WITH_BLAS)
WITH_ATLAS= yes
.endif
.if defined(WITH_ATLAS)
LIB_DEPENDS+= atlas.1:${PORTSDIR}/math/atlas
BLAS= -lf77blas -latlas
.else
LIB_DEPENDS+= blas.1:${PORTSDIR}/math/blas
LIB_DEPENDS+= lapack.3:${PORTSDIR}/math/lapack
BLAS= -lblas
.endif
WANT_FORTRAN=yes
USE_GCC=4.2+
.if defined(WITH_OPTIMIZED_FLAGS)
FFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double
@ -31,7 +43,6 @@ FFLAGS+= -mfancy-math-387
.endif # i386
.endif
BLAS= -lf77blas -latlas
.if defined(WITH_INTEL)
FC= ${LOCALBASE}/intel_fc_80/bin/ifort
CC= ${LOCALBASE}/intel_cc_80/bin/icc
@ -42,13 +53,13 @@ BLAS+= -lg2c -lm
.else
FFLAGS_ADD= -w -ffixed-line-length-none
.endif
WRKSRC= ${WRKDIR}/${PORTNAME}
USE_GMAKE= yes
ALL_TARGET= all
pre-everything::
@${ECHO_CMD} "You can optimize by setting WITH_OPTIMIZED_FLAGS=yes."
WRKSRC= ${WRKDIR}/${PORTNAME}
USE_GMAKE= yes
do-extract:
${MKDIR} ${WRKSRC}
@(cd ${WRKSRC} ; ${TAR} xfz ${DISTDIR}/${DISTNAME}${EXTRACT_SUFX})
@ -64,17 +75,13 @@ post-patch:
${WRKSRC}/Makefile
@${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
@cd ${WRKSRC}/doc ; ${INSTALL_DATA} 2dhf.pdf users-guide.pdf users-guide.html ${DOCSDIR}
@${MKDIR} ${EXAMPLESDIR}
@cd ${WRKSRC}/examples/ ; ${TAR} -chf - . | \
${TAR} -xf - -C ${EXAMPLESDIR}

6
science/2dhf/distinfo
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@ -1,3 +1,3 @@
MD5 (2dhf_02.03.tgz) = b288bd140c3cb2e40dc4425a3d1f7387
SHA256 (2dhf_02.03.tgz) = 773c20c0e2c9f9102be43e977bd70d06cc008c0a81537dacff8b4a0ab47b890a
SIZE (2dhf_02.03.tgz) = 1158383
MD5 (2dhf-05.05.tgz) = 8dbfbb372340f4e8d01ec548377f91de
SHA256 (2dhf-05.05.tgz) = ace9c6b96d7588cf72c331b0b52baaea76d125c86ea737d31d0b016e50b9354c
SIZE (2dhf-05.05.tgz) = 1033962

39
science/2dhf/files/patch-Makefile
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@ -1,6 +1,22 @@
--- Makefile.orig Sat Jan 18 08:19:53 2003
+++ Makefile Thu Jul 24 17:40:01 2003
@@ -55,8 +55,9 @@
--- Makefile.orig Tue May 17 02:15:36 2005
+++ Makefile Tue Jan 9 17:36:22 2007
@@ -45,21 +45,22 @@
# of grid and orbital parameters according to expected range of input
# data
-#MEMALLOC = main-static.inc
+# MEMALLOC = main-static.inc
# For a Sun workstation with f77 or a PC with g77 compiler
-MEMALLOC = main-dynamic-f77.inc
+# MEMALLOC = main-dynamic-f77.inc
# For a DEC workstation and f77 compiler
# MEMALLOC = main-dynamic-f77-dec.inc
# For f90 compiler
-# MEMALLOC = main-dynamic-f90.inc
+MEMALLOC = main-dynamic-f90.inc
# set system type/compiler
# available keywords are: cray, dec, ibm, lahey, linux, sgi, solaris
@ -8,15 +24,13 @@
-SYSTEM = linux
+SYSTEM = freebsd
#SYSTEM = intel
# if BLAS library is available set the BLAS variable to yes
BLAS = no
@@ -145,6 +146,21 @@
CC = gcc
CFLAGS =
+endif
+
@@ -189,6 +190,20 @@
CC = cc
CFLAGS =
endif
+# FreeBSD
+ifeq ($(SYSTEM),freebsd)
+ FC = %%FC%%
@ -30,6 +44,7 @@
+
+ CC = %%CC%%
+ CFLAGS = %%CFLAGS%%
endif
+ endif
# SGI
# nothing to be set below this line

9
science/2dhf/files/patch-main-dynamic-f90.inc Normal file
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@ -0,0 +1,9 @@
--- src/main-dynamic-f90.inc~ Tue May 17 02:22:50 2005
+++ src/main-dynamic-f90.inc Tue Jan 9 17:39:08 2007
@@ -1,5 +1,5 @@
real*8, dimension(:),allocatable :: cw_orb
- real*8, dimension(:),allocatable :
+ real*8, dimension(:),allocatable :: cw_coul
real*8, dimension(:),allocatable :: cw_exch
real*8, dimension(:),allocatable :: cw_suppl
real*8, dimension(:),allocatable :: cw_sctch

10
science/2dhf/files/patch-src+inihf.f Normal file
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@ -0,0 +1,10 @@
--- src/inihf.f~ Tue May 17 02:22:50 2005
+++ src/inihf.f Tue Jan 9 17:12:22 2007
@@ -20,6 +20,7 @@
implicit integer*4 (i-n)
implicit real*8 (a-h,o-z)
character*8 atom1,term1,atom2,term2
+ integer ouf2dhf1, ouf2dhf2
include 'commons8.inc'
dimension psi(*),pot(*),excp(*),f2(*),f4(*),wgt2(*),wk0(*)
dimension rhf1(9999),phf1(20,9999),ehf1(20),qc1(20),

11
science/2dhf/files/patch-src+setconst.f Normal file
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@ -0,0 +1,11 @@
--- src/setconst.f.org Tue Jan 9 17:41:30 2007
+++ src/setconst.f Tue Jan 9 17:41:42 2007
@@ -31,7 +31,7 @@
c set default lengths of integer and real constants and variables used
- i8tmp1=2**31
+ i8tmp1=2**30
i8tmp2=100000*i8tmp1
i4tmp1=i8tmp2
if (i4tmp1.eq.0) then

3
science/2dhf/pkg-descr
View File

@ -5,4 +5,5 @@ 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
WWW: http://scarecrow.1g.fi/2d/admin/getit.html

269
science/2dhf/pkg-plist
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@ -1,259 +1,8 @@
bin/xhf
bin/x2dhf
%%PORTDOCS%%%%DOCSDIR%%/2dhf.pdf
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%%PORTDOCS%%%%DOCSDIR%%/users_guide/index.html
%%PORTDOCS%%%%DOCSDIR%%/users_guide/users_guide.html
%%PORTDOCS%%%%DOCSDIR%%/users_guide/node1.html
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%%PORTDOCS%%%%DOCSDIR%%/users_guide/users_guide-img53.png
%%PORTDOCS%%%%DOCSDIR%%/users_guide/users_guide-img73.png
%%PORTDOCS%%%%DOCSDIR%%/users_guide/users_guide-img81.png
%%PORTDOCS%%%%DOCSDIR%%/users_guide/users_guide-labels.pl
%%PORTDOCS%%%%DOCSDIR%%/users_guide/users_guide-images.pl
%%PORTDOCS%%%%DOCSDIR%%/users_guide/users_guide-img111.png
%%PORTDOCS%%%%DOCSDIR%%/users_guide/users_guide-img23.png
%%PORTDOCS%%%%DOCSDIR%%/users_guide/users_guide-img11.png
%%PORTDOCS%%%%DOCSDIR%%/users_guide/users_guide-img10.png
%%PORTDOCS%%@dirrm %%DOCSDIR%%/users_guide
%%PORTDOCS%%%%DOCSDIR%%/users-guide.pdf
%%PORTDOCS%%%%DOCSDIR%%/users-guide.html
%%PORTDOCS%%@dirrm %%DOCSDIR%%
%%PORTDOCS%%%%EXAMPLESDIR%%/bf/bf_g94la.out
%%PORTDOCS%%%%EXAMPLESDIR%%/bf/bf_g94.out
@ -275,12 +24,22 @@ bin/x2dhf
%%PORTDOCS%%%%EXAMPLESDIR%%/h2/h2.output
%%PORTDOCS%%%%EXAMPLESDIR%%/h2/h2a.data
%%PORTDOCS%%%%EXAMPLESDIR%%/h2/h2b.data
%%PORTDOCS%%%%EXAMPLESDIR%%/h2+/h2+.data
%%PORTDOCS%%%%EXAMPLESDIR%%/h2+/h2+.output
%%PORTDOCS%%%%EXAMPLESDIR%%/h2+/h2plus.data
%%PORTDOCS%%%%EXAMPLESDIR%%/h2+/h2plus.output
%%PORTDOCS%%%%EXAMPLESDIR%%/c/c.data
%%PORTDOCS%%%%EXAMPLESDIR%%/c/cplus.data
%%PORTDOCS%%%%EXAMPLESDIR%%/c/c.output
%%PORTDOCS%%%%EXAMPLESDIR%%/c/cplus.output
%%PORTDOCS%%%%EXAMPLESDIR%%/c/c1d2.data
%%PORTDOCS%%%%EXAMPLESDIR%%/c/c3p1.data
%%PORTDOCS%%%%EXAMPLESDIR%%/c/c1d2.output
%%PORTDOCS%%%%EXAMPLESDIR%%/c/c3p1.output
%%PORTDOCS%%%%EXAMPLESDIR%%/be/be.data
%%PORTDOCS%%%%EXAMPLESDIR%%/be/be.output
%%PORTDOCS%%%%EXAMPLESDIR%%/be/be-1.data
%%PORTDOCS%%%%EXAMPLESDIR%%/be/be-1.output
%%PORTDOCS%%%%EXAMPLESDIR%%/bef/bef.data
%%PORTDOCS%%%%EXAMPLESDIR%%/bef/bef.output
%%PORTDOCS%%%%EXAMPLESDIR%%/c2/c2.out
@ -307,6 +66,7 @@ bin/x2dhf
%%PORTDOCS%%%%EXAMPLESDIR%%/fh/fh-223-150-0-1.output
%%PORTDOCS%%%%EXAMPLESDIR%%/fh/fh-223-150-m1-1.output
%%PORTDOCS%%%%EXAMPLESDIR%%/fh/Run_FH
%%PORTDOCS%%%%EXAMPLESDIR%%/fh/Run_elprop.pl
%%PORTDOCS%%%%EXAMPLESDIR%%/fh/fh-223-150-m2-1.output
%%PORTDOCS%%%%EXAMPLESDIR%%/fh/fh-223-150-p1-1.output
%%PORTDOCS%%%%EXAMPLESDIR%%/fh/fh-223-150-p2-1.output
@ -318,6 +78,7 @@ bin/x2dhf
%%PORTDOCS%%@dirrm %%EXAMPLESDIR%%/bf
%%PORTDOCS%%@dirrm %%EXAMPLESDIR%%/n2
%%PORTDOCS%%@dirrm %%EXAMPLESDIR%%/th89
%%PORTDOCS%%@dirrm %%EXAMPLESDIR%%/h2+
%%PORTDOCS%%@dirrm %%EXAMPLESDIR%%/h2
%%PORTDOCS%%@dirrm %%EXAMPLESDIR%%/c
%%PORTDOCS%%@dirrm %%EXAMPLESDIR%%/be
@ -325,7 +86,7 @@ bin/x2dhf
%%PORTDOCS%%@dirrm %%EXAMPLESDIR%%/c2
%%PORTDOCS%%@dirrm %%EXAMPLESDIR%%/bo
%%PORTDOCS%%@dirrm %%EXAMPLESDIR%%/f2
%%PORTDOCS%%@dirrm %%EXAMPLESDIR%%//gaf
%%PORTDOCS%%@dirrm %%EXAMPLESDIR%%/gaf
%%PORTDOCS%%@dirrm %%EXAMPLESDIR%%/li2
%%PORTDOCS%%@dirrm %%EXAMPLESDIR%%/fh
%%PORTDOCS%%@dirrm %%EXAMPLESDIR%%