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).

4 files changed, 93 insertions, 0 deletions

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;