The PSI3 suite of quantum chemical programs is designed for efficient,

high-accuracy calculations of properties of small to medium-sized molecules.
The package's current capabilities include a variety of Hartree-Fock,
coupled cluster, complete-active-space self-consistent-field,
and multi-reference configuration interaction models.
Molecular point-group symmetry is utilized throughout to maximize efficiency.

4 files changed, 70 insertions, 0 deletions

diff --git a/science/psi3/files/patch-configure.in b/science/psi3/files/patch-configure.in
new file mode 100644
index 000000000000..fd90091699d9
--- /dev/null
+++ b/science/psi3/files/patch-configure.in
@@ -0,0 +1,23 @@
+--- configure.in.orig	Thu Jan  1 05:22:57 2004
++++ configure.in	Fri Mar 19 17:15:40 2004
+@@ -25,7 +25,7 @@
+ AC_PREFIX_DEFAULT(/usr/local/psi)
+ 
+ incdir=$includedir
+-docdir='$(prefix)/doc'
++docdir='%%TMPDOC%%'
+ mandir='$(docdir)/man'
+ txtdir='$(docdir)/txt'
+ htmldir='$(docdir)/html'
+@@ -506,6 +506,11 @@
+     fi
+     ;;
+ esac
++# from ports
++FOPT="%%FFLAGS%%"
++COPT="%%CFLAGS%%"
++CXXOPT="%%CXXFLAGS%%"
++
+ AC_MSG_RESULT([C optimization flags: $COPT])
+ AC_MSG_RESULT([C++ optimization flags: $CXXOPT])
+ 
diff --git a/science/psi3/files/patch-src+bin+cints+Makefile.in b/science/psi3/files/patch-src+bin+cints+Makefile.in
new file mode 100644
index 000000000000..73ecdd3b3928
--- /dev/null
+++ b/science/psi3/files/patch-src+bin+cints+Makefile.in
@@ -0,0 +1,23 @@
+--- src/bin/cints/Makefile.in.old	Thu Mar 18 22:20:26 2004
++++ src/bin/cints/Makefile.in	Thu Mar 18 22:41:41 2004
+@@ -92,17 +92,17 @@
+ 
+ #Need do remove -DAIX because I have a variable named AIX
+ CDEF_NOAIX = $(CDEF:-DAIX=)
+-CFLAGS = $(CDBG) $(COPT) $(CDEF_NOAIX) $(COTH) $(CINC)
++CFLAGS = $(CDBG) $(COPT) $(CDEF_NOAIX) $(COTH) $(CINC) %%PTHREAD_CFLAGS%%
+ CINC += -I$(srcdir) $(DIRS:%=-I$(srcdir)/%)
+ CDEF += $(OPTIONS)
+ 
+ CXXDEF_NOAIX = $(CXXDEF:-DAIX=)
+-CXXFLAGS = $(CXXDBG) $(CXXOPT) $(CXXDEF_NOAIX) $(CXXOTH) $(CXXINC)
++CXXFLAGS = $(CXXDBG) $(CXXOPT) $(CXXDEF_NOAIX) $(CXXOTH) $(CXXINC) %%PTHREAD_CFLAGS%%
+ CXXINC += -I$(srcdir) $(DIRS:%=-I$(srcdir)/%)
+ CXXDEF += $(OPTIONS)
+ 
+ LD = $(CXX)
+-LDLIBS += $(BLAS) -lpthread
++LDLIBS += $(BLAS) %%PTHREAD_LIBS%%
+ PSILIBS = -lPSI_qt -lPSI_chkpt $(INTLIBS) -lPSI_iwl \
+           -lPSI_psio -lPSI_ciomr -lPSI_ipv1
+ ifeq ($(findstring CC,$(SUBDIRS)),CC)
diff --git a/science/psi3/files/patch-src+bin+detci+Makefile.in b/science/psi3/files/patch-src+bin+detci+Makefile.in
new file mode 100644
index 000000000000..bc29d1d6b902
--- /dev/null
+++ b/science/psi3/files/patch-src+bin+detci+Makefile.in
@@ -0,0 +1,13 @@
+--- src/bin/detci/Makefile.in.old	Thu Mar 18 22:48:57 2004
++++ src/bin/detci/Makefile.in	Thu Mar 18 22:50:12 2004
+@@ -4,7 +4,9 @@
+ include ../MakeVars
+ 
+ LD = $(CXX)
+-LDLIBS += $(BLAS) -lpthread
++LDLIBS += $(BLAS) %%PTHREAD_LIBS%%
++COPT += %%PTHREAD_CFLAGS%%
++CXXOPT += %%PTHREAD_CFLAGS%%
+ 
+ PSILIBS = libPSI_qt.a libPSI_chkpt.a libPSI_iwl.a libPSI_psio.a libPSI_ciomr.a \
+ libPSI_psio.a libPSI_ipv1.a
diff --git a/science/psi3/files/patch-src+util+tocprint+Makefile.in b/science/psi3/files/patch-src+util+tocprint+Makefile.in
new file mode 100644
index 000000000000..9539801baabf
--- /dev/null
+++ b/science/psi3/files/patch-src+util+tocprint+Makefile.in
@@ -0,0 +1,11 @@
+--- src/util/tocprint/Makefile.in.org	Fri Mar 19 17:32:31 2004
++++ src/util/tocprint/Makefile.in	Fri Mar 19 17:33:46 2004
+@@ -18,4 +18,4 @@
+ 
+ install_man:: tocprint.1
+ 	$(MKDIRS) $(mandir)/man1
+-	$(INSTALL_PROGRAM) $(srcdir)/tocprint.1 $(mandir)/man1
++	$(INSTALL_INCLUDE) $^ $(mandir)/man1
+
+
+        
\ No newline at end of file