[libint] Increase maximum angular momentum and split libraries in different packages.

[Jussi Lehtola]

commit c9957b2190cced4336fc7cfcbfd0edd3fb1f86ca
Author: Jussi Lehtola <jussilehtola at fedoraproject.org>
Date:   Tue Nov 30 18:51:20 2010 +0200

    Increase maximum angular momentum and split libraries in different packages.

 libint.spec |   79 ++++++++++++++++++++++++++++++++++++++++++++++------------
 1 files changed, 62 insertions(+), 17 deletions(-)
---
diff --git a/libint.spec b/libint.spec
index a897528..3568fa5 100644
--- a/libint.spec
+++ b/libint.spec
@@ -1,7 +1,7 @@
 Name:		libint
 Version:	1.1.4
-Release:	2%{?dist}
-Summary:	A library that evaluates integrals over Gaussian basis functions
+Release:	3%{?dist}
+Summary:	A library for computing electron repulsion integrals efficiently
 Group:		System Environment/Libraries
 License:	GPLv2+
 URL:		http://www.files.chem.vt.edu/chem-dept/valeev/software/libint/libint.html
@@ -12,33 +12,57 @@ BuildRequires:	/usr/bin/bibtex
 BuildRequires:	/usr/bin/pdflatex
 
 %description
-Libint library is used to evaluate the traditional (electron repulsion) and
-certain novel two-body matrix elements (integrals) over Cartesian Gaussian
-functions used in modern atomic and molecular theory. The idea of the library
-is to let computer write optimized code for computing such integrals. There
-are two primary advantages to this: much less human effort is required to
-write code for computing new integrals, and code can be optimized specifically
-for a particular computer architecture (e.g., vector processor).
-
-Libint has been utilized to implement methods such as Hartree-Fock (HF) and
-Kohn-Sham density functional theory (KS DFT), second-order Moller-Plesset
-perturbation theory (MP2), coupled cluster singles and doubles (CCSD)
-method, as well as explicitly correlated R12 methods.
+LIBINT computes the Coulomb and exchange integrals, which in electronic
+structure theory are called electron repulsion integrals (ERIs). This is by
+far the most common type of integrals in molecular structure theory.
+
+LIBINT uses recursive schemes that originate in seminal Obara-Saika method and
+Head-Gordon and Pople’s variation thereof. The idea of LIBINT is to optimize
+computer implementation of such methods by implementing an optimizing compiler
+to generate automatically highly-specialized code that runs well on
+super-scalar architectures.
 
 %package devel
 Summary:	Development headers and libraries for libint
 Group:		Development/Libraries
-Requires:	%{name} = %{version}-%{release}
+Requires:	libint = %{version}-%{release}
+Requires:	libderiv = %{version}-%{release}
+Requires:	libr12 = %{version}-%{release}
 
 %description devel
 This package contains development headers and libraries for libint.
 It also contains a programmer's manual.
 
+%package -n libr12
+Summary:	A library for computing integrals that arise in Kutzelnigg’s linear R12 theories
+Group:		System Environment/Libraries
+
+%description -n libr12
+libr12 computes types integrals that appear in Kutzelnigg’s linear R12 theories
+for electronic structure. All linear R12 methods, such as MP2-R12, contain
+terms in the wave function that are linear in the inter-electronic distances
+r_{ij} (hence the name). Appearance of several types of two-body integrals is
+due to the use of the approximate resolution of the identity to reduce three-
+and four-body integrals to products of simpler integrals.
+
+%package -n libderiv
+Summary:	A library for computing derivatives of electron repulsion integrals
+Group:		System Environment/Libraries
+
+%description -n libderiv
+libderiv computes first and second derivatives of ERIs with respect to the
+coordinates of the basis function origin. This type of integrals are also very
+common in electronic structure theory, where they appear in analytic gradient
+expressions. The derivatives are typically used in the calculation of forces.
+
+
 %prep
 %setup -q
 
 %build
-%configure --enable-shared --disable-static
+%configure --enable-shared --disable-static \
+ --with-libint-max-am=6 --with-libderiv-max-am1=5 --with-libderiv-max-am2=4 \
+ --with-libr12-max-am=5 
 make CFLAGS="%{optflags}" CXXFLAGS="%{optflags}" %{?_smp_mflags}
 
 # Build documentation
@@ -61,10 +85,24 @@ rm -rf %{buildroot}
 %post -p /sbin/ldconfig
 %postun -p /sbin/ldconfig
 
+%post -n libderiv -p /sbin/ldconfig
+%postun -n libderiv -p /sbin/ldconfig
+
+%post -n libr12 -p /sbin/ldconfig
+%postun -n libr12 -p /sbin/ldconfig
+
 %files
 %defattr(-,root,root,-)
 %doc LICENSE
-%{_libdir}/*.so.*
+%{_libdir}/libint*.so.*
+
+%files -n libderiv
+%defattr(-,root,root,-)
+%{_libdir}/libderiv*.so.*
+
+%files -n libr12
+%defattr(-,root,root,-)
+%{_libdir}/libr12*.so.*
 
 %files devel
 %defattr(-,root,root,-)
@@ -76,6 +114,13 @@ rm -rf %{buildroot}
 
 
 %changelog
+* Tue Nov 30 2010 Jussi Lehtola <jussi.lehtola at iki.fi> - 1.1.4-3
+- Increase maximum angular momentum values by 2, making it possible to
+  use basis sets that use up to I-type functions, such as Dunning's cc-pVXZ
+  basis sets.
+- Split libderiv and libr12 into their own packages, as e.g. PyQuante currently
+  only needs the libint library.
+
 * Fri Jul 24 2009 Fedora Release Engineering <rel-eng at lists.fedoraproject.org> - 1.1.4-2
 - Rebuilt for https://fedoraproject.org/wiki/Fedora_12_Mass_Rebuild