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Viewing changes to src/bin/mpqc/validate/ref/uscf_h2oukmlypsto3gc2v.qci

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

1

test_basis:

2

STO-3G 6-311G**

3

method:

4

ub3lyp

5

followed:

6

7

fzv:

8

9

fixed:

10

11

test_method:

12

uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81

13

test_molecule_multiplicity:

14

1 3 3

15

frequencies:

16

no

17

test_molecule_symmetry:

18

c2v d2h c2v

19

label:

20

unrestricted open shell self consistent field tests (HF and DFT)

21

gradient:

22

yes

23

socc:

24

auto

25

state:

26

1

27

optimize:

28

no

29

docc:

30

auto

31

ch2:

32

C 0.000 0.000 -0.100

33

H 0.000 0.857 0.596

34

H 0.000 -0.857 0.596

35

36

fzc:

37

38

h2o:

39

O 0.000000000 0 0.369372944

40

H 0.783975899 0 -0.184686472

41

H -0.783975899 0 -0.184686472

42

43

molecule:

44

O 0.000000000 0 0.369372944

45

H 0.783975899 0 -0.184686472

46

H -0.783975899 0 -0.184686472

47

48

test_molecule:

49

h2o dh2 ch2

50

dh2:

51

H 0.0 0.0 10.0

52

H 0.0 0.0 -10.0

53

54

grid:

55

default

56

basis:

57

STO-3G

58

checkpoint:

59

no

60

restart:

61

no

62

symmetry:

63

c2v

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