..
README
Automated tests updated: the check on extrapolation done for structural
2008-02-06 17:01:20 +00:00
atom-lsda.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
atom-lsda.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
atom-pbe.in
added tests for variable-cell relaxation; tighter convergence threshold
2007-08-31 09:54:41 +00:00
atom-pbe.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
atom-sigmapbe.in
added tests for variable-cell relaxation; tighter convergence threshold
2007-08-31 09:54:41 +00:00
atom-sigmapbe.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
atom.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
atom.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
berry.in
Automated tests updated
2007-10-29 10:13:29 +00:00
berry.in2
Automated tests updated
2007-10-29 10:13:29 +00:00
berry.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
berry.ref2
Automated tests updated (again)
2008-02-06 18:16:26 +00:00
check-pw.x.j
POSIX-ization of scripts - thanks to Axel
2008-06-25 17:52:14 +00:00
electric0.in
Missing tests added
2008-02-06 21:31:08 +00:00
electric0.ref
Missing tests added
2008-02-06 21:31:08 +00:00
electric1.in
Missing tests added
2008-02-06 21:31:08 +00:00
electric1.ref
Missing tests added
2008-02-06 21:31:08 +00:00
electric2.in
Missing tests added
2008-02-06 21:31:08 +00:00
electric2.ref
Missing tests added
2008-02-06 21:31:08 +00:00
eval_infix.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
eval_infix.in2
Simple espressions parser re-inroduced in code for atomic positions and
2008-07-22 12:40:51 +00:00
eval_infix.ref
Simple espressions parser re-inroduced in code for atomic positions and
2008-07-22 12:40:51 +00:00
eval_infix.ref2
Simple espressions parser re-inroduced in code for atomic positions and
2008-07-22 12:40:51 +00:00
lattice-ibrav0-abc.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav0-abc.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav0-cell_parameters+a.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav0-cell_parameters+a.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav0-cell_parameters+celldm.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav0-cell_parameters+celldm.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav0-cell_parameters.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav0-cell_parameters.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav1-kauto.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav1-kauto.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav1.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav1.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav2-kauto.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav2-kauto.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav2.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav2.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav3-kauto.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav3-kauto.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav3.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav3.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav4-kauto.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav4-kauto.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav4.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav4.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav5-kauto.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav5-kauto.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav5.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav5.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav6-kauto.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav6-kauto.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav6.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav6.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav7-kauto.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav7-kauto.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav7.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav7.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav8-kauto.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav8-kauto.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav8.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav8.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav9-kauto.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav9-kauto.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav9.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav9.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav10-kauto.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav10-kauto.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav10.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav10.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav11-kauto.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav11-kauto.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav11.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav11.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav12-kauto.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav12-kauto.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav12.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav12.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav13-kauto.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav13-kauto.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav13.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav13.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav14-kauto.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav14-kauto.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lattice-ibrav14.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lattice-ibrav14.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lda+U-noU.in
tests updated
2007-11-01 15:03:11 +00:00
lda+U-noU.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lda+U-user_ns.in
tests updated
2007-11-01 15:03:11 +00:00
lda+U-user_ns.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lda+U.in
tests updated
2007-11-01 15:03:11 +00:00
lda+U.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lsda-cg.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lsda-cg.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lsda-mixing_TF.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lsda-mixing_TF.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lsda-mixing_localTF.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lsda-mixing_localTF.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lsda-mixing_ndim.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lsda-mixing_ndim.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lsda-nelup+neldw.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lsda-nelup+neldw.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lsda-tot_magnetization.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
lsda-tot_magnetization.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lsda.in
added tests for variable-cell relaxation; tighter convergence threshold
2007-08-31 09:54:41 +00:00
lsda.in2
More automatic tests: nscf
2007-08-13 15:42:33 +00:00
lsda.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
lsda.ref2
Automated tests updated
2007-12-03 16:29:30 +00:00
md-pot_extrap1.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
md-pot_extrap1.ref
Tests updated
2008-02-11 11:41:38 +00:00
md-pot_extrap2.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
md-pot_extrap2.ref
Tests updated
2008-02-11 11:41:38 +00:00
md-wfc_extrap1.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
md-wfc_extrap1.ref
Tests updated
2008-02-11 11:41:38 +00:00
md-wfc_extrap2.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
md-wfc_extrap2.ref
Tests updated
2008-02-11 11:41:38 +00:00
md.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
md.ref
Tests updated
2008-02-11 11:41:38 +00:00
metaGGA.in
More tests
2007-11-01 15:39:51 +00:00
metaGGA.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
metadyn.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
metadyn.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
metal-fermi_dirac.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
metal-fermi_dirac.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
metal-gaussian.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
metal-gaussian.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
metal-tetrahedra.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
metal-tetrahedra.in2
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
metal-tetrahedra.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
metal-tetrahedra.ref2
Automated tests updated
2007-12-03 16:29:30 +00:00
metal.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
metal.in2
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
metal.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
metal.ref2
Automated tests updated
2007-12-03 16:29:30 +00:00
neb1-H2+H.in
Added tests for neb
2007-09-06 09:59:46 +00:00
neb1-H2+H.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
neb2-H2+H-symm.in
Added tests for neb
2007-09-06 09:59:46 +00:00
neb2-H2+H-symm.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
neb3-H2+H-asym.in
Added tests for neb
2007-09-06 09:59:46 +00:00
neb3-H2+H-asym.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
noncolin-cg.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
noncolin-cg.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
noncolin-constrain_angle.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
noncolin-constrain_angle.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
noncolin-constrain_atomic.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
noncolin-constrain_atomic.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
noncolin-constrain_total.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
noncolin-constrain_total.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
noncolin.in
added tests for variable-cell relaxation; tighter convergence threshold
2007-08-31 09:54:41 +00:00
noncolin.in2
More automatic tests: nscf
2007-08-13 15:42:33 +00:00
noncolin.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
noncolin.ref2
Automated tests updated
2007-12-03 16:29:30 +00:00
paw-atom.in
More bugfixes and pseudos updated accordingly. Paw tests updated again to reduce time a bit..
2008-04-04 14:01:35 +00:00
paw-atom.ref
Last minute fix: precision of radial integrals kicked up a notch,
2008-05-13 12:20:15 +00:00
paw-atom_l=2.in
More bugfixes and pseudos updated accordingly. Paw tests updated again to reduce time a bit..
2008-04-04 14:01:35 +00:00
paw-atom_l=2.ref
Last minute fix: precision of radial integrals kicked up a notch,
2008-05-13 12:20:15 +00:00
paw-atom_lda.in
Last minute fix: precision of radial integrals kicked up a notch,
2008-05-13 12:20:15 +00:00
paw-atom_lda.ref
Last minute fix: precision of radial integrals kicked up a notch,
2008-05-13 12:20:15 +00:00
paw-atom_spin.in
This is a quite complex check-in, but actually not very much is done. Changelog follows.
2008-04-03 15:50:43 +00:00
paw-atom_spin.ref
Last minute fix: precision of radial integrals kicked up a notch,
2008-05-13 12:20:15 +00:00
paw-atom_spin_lda.in
Last minute fix: precision of radial integrals kicked up a notch,
2008-05-13 12:20:15 +00:00
paw-atom_spin_lda.ref
Last minute fix: precision of radial integrals kicked up a notch,
2008-05-13 12:20:15 +00:00
paw-bfgs.in
PAW tests update and speed-up
2008-04-16 10:08:21 +00:00
paw-bfgs.ref
Last minute fix: precision of radial integrals kicked up a notch,
2008-05-13 12:20:15 +00:00
paw-vcbfgs.in
PAW tests update and speed-up
2008-04-16 10:08:21 +00:00
paw-vcbfgs.ref
Last minute fix: precision of radial integrals kicked up a notch,
2008-05-13 12:20:15 +00:00
relax-damped.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
relax-damped.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
relax-pot_extrap2.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
relax.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
relax.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
relax2-bfgs_ndim3.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
relax2-bfgs_ndim3.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
relax2.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
relax2.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
scf-cg.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
scf-cg.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
scf-disk_io.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
scf-disk_io.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
scf-gamma.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
scf-gamma.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
scf-k0.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
scf-k0.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
scf-kauto.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
scf-kauto.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
scf-mixing_TF.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
scf-mixing_TF.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
scf-mixing_beta.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
scf-mixing_beta.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
scf-mixing_localTF.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
scf-mixing_localTF.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
scf-mixing_ndim.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
scf-mixing_ndim.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
scf-ncpp.in
Automated tests updated
2007-10-29 10:13:29 +00:00
scf-ncpp.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
scf-wf_collect.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
scf-wf_collect.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
scf.in
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
scf.in2
Pseudopotentials for Al and Si have the same naming convention than
2008-07-31 16:51:17 +00:00
scf.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
scf.ref2
Automated tests updated
2007-12-03 16:29:30 +00:00
spinorbit.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
spinorbit.in2
More automatic tests: nscf
2007-08-13 15:42:33 +00:00
spinorbit.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
spinorbit.ref2
Automated tests updated
2007-12-03 16:29:30 +00:00
uspp-cg.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
uspp-cg.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
uspp-mixing_TF.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
uspp-mixing_TF.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
uspp-mixing_localTF.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
uspp-mixing_localTF.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
uspp-mixing_ndim.in
New automatic tests, still under development. Unlike the current automatic
2007-08-03 15:47:44 +00:00
uspp-mixing_ndim.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
uspp-singlegrid.in
added tests for variable-cell relaxation; tighter convergence threshold
2007-08-31 09:54:41 +00:00
uspp-singlegrid.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
uspp.in
added tests for variable-cell relaxation; tighter convergence threshold
2007-08-31 09:54:41 +00:00
uspp.in2
More automatic tests: nscf
2007-08-13 15:42:33 +00:00
uspp.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
uspp.ref2
Automated tests updated
2007-12-03 16:29:30 +00:00
uspp1-coulomb.in
tests updated
2007-11-01 15:03:11 +00:00
uspp1-coulomb.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
uspp1.in
Automated tests updated
2007-10-29 10:13:29 +00:00
uspp1.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
uspp2.in
added tests for variable-cell relaxation; tighter convergence threshold
2007-08-31 09:54:41 +00:00
uspp2.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
vc-relax1.in
added tests for variable-cell relaxation; tighter convergence threshold
2007-08-31 09:54:41 +00:00
vc-relax1.ref
Automated tests updated
2007-12-03 16:29:30 +00:00
vc-relax2.in
added tests for variable-cell relaxation; tighter convergence threshold
2007-08-31 09:54:41 +00:00
vc-relax2.ref
Automated tests updated
2007-12-03 16:29:30 +00:00