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Viewing changes to src/lib/chemistry/qc/dft/functional.cc

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

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

146

146

s.put(compute_potential_);

147

147

}

148

148

149

double

150

DenFunctional::a0() const

151

{

152

return a0_;

153

}

154

149

155

int

150

156

DenFunctional::need_density_gradient()

151

157

{

644

650

}

645

651

}

646

652

653

double

654

SumDenFunctional::a0() const

655

{

656

double eff_a0 = a0_;

657

for (int i=0; i < n_; i++) {

658

eff_a0 += coefs_[i] * funcs_[i]->a0();

659

}

660

return eff_a0;

661

}

662

647

663

int

648

664

SumDenFunctional::need_density_gradient()

649

665

{

836

852

funcs_[2] = new VWN1LCFunctional(1);

837

853

funcs_[3] = new LYPCFunctional;

838

854

}

855

else if (!strcmp(name_,"KMLYP")) {

856

init_arrays(3);

857

a0_ = 0.557;

858

coefs_[0] = 0.443;

859

coefs_[1] = 0.552;

860

coefs_[2] = 0.448;

861

funcs_[0] = new SlaterXFunctional;

862

funcs_[1] = new VWN1LCFunctional(1);

863

funcs_[2] = new LYPCFunctional;

864

}

839

865

else if (!strcmp(name_,"B3PW91")) {

840

866

init_arrays(4);

841

867

a0_ = 0.2;

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