Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 703369 was e3c4c5, checked in by Frederik Heber <heber@…>, 9 years ago |
|
MpqcParser additionally allows to save optimization jobs.
- this is enabled via a new flag "jobtype" that can be either Default or
Optimization.
- also storing "checkpoint = no" per default for all mpqc input files. This is
a safety measures such that no old checkpoint files are used that reside in
the same folder accidentally. This is especially important for fragment
files.
- TESTFIX: changed all regression tests comparing against .in files, added
new checkpoint statement.
- TESTFIX: changed unit test ParserMpqcUnitTest in the same manner.
|
-
Property mode
set to
100644
|
|
File size:
429 bytes
|
| Line | |
|---|
| 1 | % Created by MoleCuilder
|
|---|
| 2 | mpqc: (
|
|---|
| 3 | checkpoint = no
|
|---|
| 4 | savestate = no
|
|---|
| 5 | do_gradient = yes
|
|---|
| 6 | mole<MBPT2>: (
|
|---|
| 7 | basis = $:basis
|
|---|
| 8 | molecule = $:molecule
|
|---|
| 9 | memory = 16000000
|
|---|
| 10 | reference<CLHF>: (
|
|---|
| 11 | maxiter = 1000
|
|---|
| 12 | basis = $:basis
|
|---|
| 13 | molecule = $:molecule
|
|---|
| 14 | memory = 16000000
|
|---|
| 15 | )
|
|---|
| 16 | )
|
|---|
| 17 | )
|
|---|
| 18 | molecule<Molecule>: (
|
|---|
| 19 | unit = angstrom
|
|---|
| 20 | { atoms geometry } = {
|
|---|
| 21 | H [ 10 10 10 ]
|
|---|
| 22 | }
|
|---|
| 23 | )
|
|---|
| 24 | basis<GaussianBasisSet>: (
|
|---|
| 25 | name = "3-21G"
|
|---|
| 26 | molecule = $:molecule
|
|---|
| 27 | )
|
|---|
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