Inheritance diagram for qmworks.plams.interfaces.gamess.GamessJob:
Collaboration diagram for qmworks.plams.interfaces.gamess.GamessJob:
Public Member Functions | |
| def | get_input (self) |
| def | print_molecule (self) |
| def | get_runscript (self) |
| def | check (self) |
 Public Member Functions inherited from qmworks.plams.core.basejob.SingleJob | |
| def | __init__ (self, molecule=None, kwargs) |
| def | get_input (self) |
| def | get_runscript (self) |
| def | hash (self) |
| Public Member Functions inherited from qmworks.plams.core.basejob.Job | |
| def | __init__ (self, name='plamsjob', settings=None, depend=None) |
| def | __getstate__ (self) |
| def | run (self, jobrunner=None, jobmanager=None, kwargs) |
| def | pickle (self, filename=None) |
| def | check (self) |
| def | hash (self) |
| def | prerun (self) |
| def | postrun (self) |
Additional Inherited Members | |
| Public Attributes inherited from qmworks.plams.core.basejob.SingleJob | |
| molecule | |
| status | |
| Public Attributes inherited from qmworks.plams.core.basejob.Job | |
| status | |
| results | |
| name | |
| path | |
| jobmanager | |
| parent | |
| settings | |
| default_settings | |
| depend | |
Detailed Description
A class representing a single computational job with
`GAMESS-US <http://www.msg.ameslab.gov/gamess/>`.
A typical gamess input looks like:
$contrl scftyp=rohf mult=2 cctyp=eom-ccsd runtyp=energy ispher=1 $end
$system mwords=3 $end
$basis gbasis=accd $end
$guess guess=huckel $end
$ccinp ccprp=.false. $end
$eominp nstate(1)=1,0,0,0 iroot(1)=1,1 ccprpe=.false.
minit=1 noact=3 nuact=5 $end
$data
NH2...aug-cc-pVDZ basis...excited state @ g.s. MP2 geometry
Cnv 2
NITROGEN 7.0 0.0 0.0 -0.0370366120
HYDROGEN 1.0 0.0 -0.8055298238 -0.6814816939
$end
Using Plams Settings it is written like:
j = GamessJob()
# data
header = "NH2...aug-cc-pVDZ basis...excited state @ g.s. MP2 geometry\n"
symmetry = "Cnv 2\n\n"
n = "NITROGEN 7.0 0.0 0.0 -0.0370366120\n"
h = "HYDROGEN 1.0 0.0 -0.8055298238 -0.6814816939"
j.settings.input.data = header + symmetry + n + h
# basis
j.settings.input.basis.gbasis = 'accd'
# guess
j.settings.input.guess.guess = 'huckel'
# ccinp
j.settings.input.ccinp.ccprp = '.false.'
# eominp
j.settings.input.eominp['nstate(1)'] = '1,0,0,0'
j.settings.input.eominp['iroot(1)'] = '1,1'
j.settings.input.eominp.ccprpe = '.false.'
j.settings.input.eominp.minit = 1
j.settings.input.eominp.noact = 3
j.settings.input.eominp.nuact = 5
# control
j.settings.input.contrl.scftyp = 'rhf'
j.settings.input.contrl.runtype = 'optimize'
j.settings.input.contrl.pp = 'mcp'
j.settings.input.contrl.ispher = 1
j.settings.input.contrl.coord = 'zmt'
j.settings.input.contrl.nzvar = 6
Member Function Documentation
◆ check()
| def qmworks.plams.interfaces.gamess.GamessJob.check | ( | self | ) |
Look for the normal termination signal in Cp2k output
◆ get_input()
| def qmworks.plams.interfaces.gamess.GamessJob.get_input | ( | self | ) |
Transform all contents of ``input`` branch of ``settings`` into string with blocks, subblocks, keys and values.
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◆ get_runscript()
| def qmworks.plams.interfaces.gamess.GamessJob.get_runscript | ( | self | ) |
Run Gamess Using rungms.
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◆ print_molecule()
| def qmworks.plams.interfaces.gamess.GamessJob.print_molecule | ( | self | ) |
pretty print a molecule in the GAMESS format.
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The documentation for this class was generated from the following file:
- /home/docs/checkouts/readthedocs.org/user_builds/pyfragdocument/checkouts/latest/qmworks/plams/interfaces/gamess.py
