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Committer: Bazaar Package Importer
Author(s): Michael Banck
Date: 2006-09-10 22:32:33 UTC
mfrom: (1.1.3 upstream) (3.1.1 etch)
Revision ID: james.westby@ubuntu.com-20060910223233-5dza8qes8de6qbdk

Tags: 2.3.1-1

http://bugs.debian.org/320604

* New upstream release.
  + Includes updated libtool; closes: #320604.
* debian/control.in (libsc7-dev): Remove superfluous Depends on
  libc6-dev.
* debian/control.in (libsc7): Remove conflicts with older versions of
  libsc.
* debian/rules (SO_NAME): Override to 7.

files added:
src/bin/mpqc/validate/ckpt/ckpt_0clkskmlyp.in

src/bin/mpqc/validate/ckpt/ckpt_0clkskmlyp.qci

src/bin/mpqc/validate/ckpt/ckpt_1clkskmlyp.in

src/bin/mpqc/validate/ckpt/ckpt_1clkskmlyp.qci

src/bin/mpqc/validate/ckpt/ckpt_clkskmlyp.in

src/bin/mpqc/validate/ckpt/ckpt_clkskmlyp.qci

src/bin/mpqc/validate/methods/clks_kmlyp.in

src/bin/mpqc/validate/methods/clks_kmlyp.qci

src/bin/mpqc/validate/methods/hsosks_kmlyp.in

src/bin/mpqc/validate/methods/hsosks_kmlyp.qci

src/bin/mpqc/validate/methods/uks_kmlyp.in

src/bin/mpqc/validate/methods/uks_kmlyp.qci

src/bin/mpqc/validate/ref/ckpt_0clkskmlyp.in

src/bin/mpqc/validate/ref/ckpt_0clkskmlyp.out

src/bin/mpqc/validate/ref/ckpt_0clkskmlyp.qci

src/bin/mpqc/validate/ref/ckpt_1clkskmlyp.in

src/bin/mpqc/validate/ref/ckpt_1clkskmlyp.out

src/bin/mpqc/validate/ref/ckpt_1clkskmlyp.qci

src/bin/mpqc/validate/ref/ckpt_clkskmlyp.in

src/bin/mpqc/validate/ref/ckpt_clkskmlyp.out

src/bin/mpqc/validate/ref/ckpt_clkskmlyp.qci

src/bin/mpqc/validate/ref/clscf_h2okmlyp6311gssc1.in

src/bin/mpqc/validate/ref/clscf_h2okmlyp6311gssc1.out

src/bin/mpqc/validate/ref/clscf_h2okmlyp6311gssc1.qci

src/bin/mpqc/validate/ref/clscf_h2okmlyp6311gssc2v.in

src/bin/mpqc/validate/ref/clscf_h2okmlyp6311gssc2v.out

src/bin/mpqc/validate/ref/clscf_h2okmlyp6311gssc2v.qci

src/bin/mpqc/validate/ref/clscf_h2okmlypsto3gc1.in

src/bin/mpqc/validate/ref/clscf_h2okmlypsto3gc1.out

src/bin/mpqc/validate/ref/clscf_h2okmlypsto3gc1.qci

src/bin/mpqc/validate/ref/clscf_h2okmlypsto3gc2v.in

src/bin/mpqc/validate/ref/clscf_h2okmlypsto3gc2v.out

src/bin/mpqc/validate/ref/clscf_h2okmlypsto3gc2v.qci

src/bin/mpqc/validate/ref/hsosscf_ch2hsoskmlyp6311gssc2v.in

src/bin/mpqc/validate/ref/hsosscf_ch2hsoskmlyp6311gssc2v.out

src/bin/mpqc/validate/ref/hsosscf_ch2hsoskmlyp6311gssc2v.qci

src/bin/mpqc/validate/ref/hsosscf_ch2hsoskmlypsto3gc2v.in

src/bin/mpqc/validate/ref/hsosscf_ch2hsoskmlypsto3gc2v.out

src/bin/mpqc/validate/ref/hsosscf_ch2hsoskmlypsto3gc2v.qci

src/bin/mpqc/validate/ref/hsosscf_h2ohsoskmlyp6311gssc2v.in

src/bin/mpqc/validate/ref/hsosscf_h2ohsoskmlyp6311gssc2v.out

src/bin/mpqc/validate/ref/hsosscf_h2ohsoskmlyp6311gssc2v.qci

src/bin/mpqc/validate/ref/hsosscf_h2ohsoskmlypsto3gc2v.in

src/bin/mpqc/validate/ref/hsosscf_h2ohsoskmlypsto3gc2v.out

src/bin/mpqc/validate/ref/hsosscf_h2ohsoskmlypsto3gc2v.qci

src/bin/mpqc/validate/ref/methods_clks_kmlyp.in

src/bin/mpqc/validate/ref/methods_clks_kmlyp.out

src/bin/mpqc/validate/ref/methods_clks_kmlyp.qci

src/bin/mpqc/validate/ref/methods_hsosks_kmlyp.in

src/bin/mpqc/validate/ref/methods_hsosks_kmlyp.out

src/bin/mpqc/validate/ref/methods_hsosks_kmlyp.qci

src/bin/mpqc/validate/ref/methods_uks_kmlyp.in

src/bin/mpqc/validate/ref/methods_uks_kmlyp.out

src/bin/mpqc/validate/ref/methods_uks_kmlyp.qci

src/bin/mpqc/validate/ref/uscf_ch2ukmlyp6311gssc2v.in

src/bin/mpqc/validate/ref/uscf_ch2ukmlyp6311gssc2v.out

src/bin/mpqc/validate/ref/uscf_ch2ukmlyp6311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_ch2ukmlypsto3gc2v.in

src/bin/mpqc/validate/ref/uscf_ch2ukmlypsto3gc2v.out

src/bin/mpqc/validate/ref/uscf_ch2ukmlypsto3gc2v.qci

src/bin/mpqc/validate/ref/uscf_dh2ukmlyp6311gssd2h.in

src/bin/mpqc/validate/ref/uscf_dh2ukmlyp6311gssd2h.out

src/bin/mpqc/validate/ref/uscf_dh2ukmlyp6311gssd2h.qci

src/bin/mpqc/validate/ref/uscf_dh2ukmlypsto3gd2h.in

src/bin/mpqc/validate/ref/uscf_dh2ukmlypsto3gd2h.out

src/bin/mpqc/validate/ref/uscf_dh2ukmlypsto3gd2h.qci

src/bin/mpqc/validate/ref/uscf_h2oukmlyp6311gssc2v.in

src/bin/mpqc/validate/ref/uscf_h2oukmlyp6311gssc2v.out

src/bin/mpqc/validate/ref/uscf_h2oukmlyp6311gssc2v.qci

src/bin/mpqc/validate/ref/uscf_h2oukmlypsto3gc2v.in

src/bin/mpqc/validate/ref/uscf_h2oukmlypsto3gc2v.out

src/bin/mpqc/validate/ref/uscf_h2oukmlypsto3gc2v.qci

src/lib/math/optimize/lbfgs.f

src/lib/math/optimize/mcsearch.cc

src/lib/math/optimize/mcsearch.h

files modified:
CHANGES

CITATION

bin/config.guess

bin/config.sub

bin/install-sh

bin/ltmain.sh

configure

configure.in

debian/changelog

debian/control

debian/control.in

debian/rules

lib/autoconf/libtool.m4

lib/perl/QCParse.pm

src/bin/mpqc/validate/Makefile

src/bin/mpqc/validate/clscf.qci

src/bin/mpqc/validate/hsosscf.qci

src/bin/mpqc/validate/uscf.qci

src/lib/chemistry/molecule/atominfo.h

src/lib/chemistry/molecule/energy.h

src/lib/chemistry/molecule/fdhess.h

src/lib/chemistry/molecule/hess.cc

src/lib/chemistry/molecule/hess.h

src/lib/chemistry/molecule/molecule.cc

src/lib/chemistry/molecule/molecule.h

src/lib/chemistry/qc/dft/functional.cc

src/lib/chemistry/qc/dft/functional.h

src/lib/chemistry/qc/scf/scf.h

src/lib/chemistry/qc/scf/scfvector.cc

src/lib/chemistry/qc/wfn/linkage.h

src/lib/math/optimize/Makefile

src/lib/math/optimize/diis.cc

src/lib/math/optimize/diis.h

src/lib/math/optimize/linkage.h

src/lib/math/optimize/opt.h

src/lib/math/optimize/qnewton.cc

src/lib/util/misc/unittest.cc

Show diffs side-by-side

added added

removed removed

3

3

4

4

Following is a brief summary of changes made in each release of MPQC.

5

5

6

* 2006-03-22: MPQC-2.3.1

7

o MCSearch added for cubic interpolation during quasi-Newton line

8

searches.

9

o Added KMLYP method.

10

o Updated libtool to version 1.5.22.

11

o SumDenFunctional returns correct HF exchange coefficient when using

12

nested ACM functionals. This could change the results from certain,

13

uncommon inputs.

14

o Other minor bug fixes, enhancements, and documentation improvements.

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6

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* 2005-10-16: MPQC-2.3.0

7

17

o Common Component Architecture interfaces for energies and

8

18

integrals are now available.

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