gamess efmo

[loriab]

Description

Changelog description

runs

import pprint

import qcelemental as qcel
import qcengine as qcng

# covers fmoxyz
# * could use "--" as fragment markers but since efmo sometimes breaks bonds,
#   that would be chgmult trouble
fmoxyz = qcel.models.Molecule.from_data("""
  O        .000000     .000000     .000000
  H        .000000     .000000     .957200
  H        .926627     .000000    -.239987
  O       2.542027     .893763   -1.001593
  H       1.991815    1.623962   -1.284979
  H       2.958433     .581215   -1.804806
  O        .162059    2.462918   -1.477183
  H       -.189749    1.755643    -.936605
  H       -.375542    2.449889   -2.269046
""")

atin = {
    "molecule": fmoxyz,
    "driver": "energy",  # covers: $contrl runtyp=energy
    "model": {
        "method": "hf",
        "basis": "sto",  # covers: $basis  gbasis=sto
    },
    "keywords": {
        "contrl__scftyp": "rhf",  # covers: $contrl scftyp=rhf
        #"control__nprint": -5,  # covers: $control nprint=-5 $end
        "basis__ngauss": 3,  # covers: $basis  ngauss=3
        "fmo__nfrag": 3,  # covers: $fmo nfrag=3 
        "fmo__iefmo": 1,  # covers: $fmo iefmo=1
        "fmo__icharg(1)": [0,0,0],  # covers: $fmo icharg(1)=0,0,0
        "fmo__frgnam(1)": ["frag01", "frag02", "frag03"],  # covers: $fmo frgnam(1)=frag01,frag02,frag03
        "fmo__indat(1)": [1,1,1,2,2,2,3,3,3],  # covers: $fmo indat(1)=1,1,1,          2,2,2,        3,3,3
        "fmoprp__nprint": 0,  # covers: $fmoprp nprint=0 $end
    },
}

atin = qcel.models.AtomicInput(**atin)

atres = qcng.compute(atin, "gamess", raise_error=True,
                     task_config={"nnodes": 1, "ncores": 2, "memory": 2})  # GiB
pprint.pprint(atres.dict(), width=200)

assert qcel.testing.compare_values(-224.909200469, atres.return_result, 1.e-5)

##   $contrl scftyp=rhf runtyp=energy $end
##   $control nprint=-5 $end
##   $system mwords=100 $end
##   !$elmom where=originp $end
##   $basis  gbasis=sto ngauss=3 $end
##   $fmo    nfrag=3 icharg(1)=0,0,0
##           frgnam(1)=frag01,frag02,frag03
##           indat(1)=1,1,1,
##                    2,2,2,
##                    3,3,3
##           iefmo=1
##   $end
##   $fmoprp nprint=0 $end
##   $fmoxyz
##  O  O        .000000     .000000     .000000
##  H  H        .000000     .000000     .957200
##  H  H        .926627     .000000    -.239987
##  O  O       2.542027     .893763   -1.001593
##  H  H       1.991815    1.623962   -1.284979
##  H  H       2.958433     .581215   -1.804806
##  O  O        .162059    2.462918   -1.477183
##  H  H       -.189749    1.755643    -.936605
##  H  H       -.375542    2.449889   -2.269046
##   $end
##   $data
##  Basis set input, with no atomic coordinates
##  C1
##  h-1 1
##  c-1 6
##  n-1 7
##  o-1 8
##   $end

Status

• [ ] Code base linted
• [ ] Ready to go

[codecov[bot]]

Codecov Report

Merging #437 (9641857) into master (7cad296) will decrease coverage by 3.60%. The diff coverage is n/a.

Additional details and impacted files