mirror of https://github.com/QMCPACK/qmcpack.git
53 lines
1.4 KiB
Python
Executable File
53 lines
1.4 KiB
Python
Executable File
#! /usr/bin/env python3
|
|
|
|
from nexus import settings,job,run_project
|
|
from nexus import generate_physical_system
|
|
from nexus import generate_gamess
|
|
|
|
settings(
|
|
pseudo_dir = './pseudopotentials',
|
|
results = '',
|
|
status_only = 0,
|
|
generate_only = 0,
|
|
sleep = 3,
|
|
machine = 'ws16',
|
|
ericfmt = '/your/path/to/ericfmt.dat'
|
|
)
|
|
|
|
gms_job = job(cores=16,app='gamess.x')
|
|
|
|
h2o = generate_physical_system(
|
|
# full atomic/electronic structure
|
|
elem = ['O','H','H'],
|
|
pos = [[0.000000, 0.000000, 0.000000],
|
|
[0.000000,-0.757160, 0.586260],
|
|
[0.000000, 0.757160, 0.586260]],
|
|
units = 'A', # Angstroms
|
|
net_spin = 0, # multiplicity=1, nup-ndown=0
|
|
O = 6, # Zeff=6 for BFD ECP
|
|
H = 1, # Zeff=1 for BFD ECP
|
|
# C2v symmetry structure
|
|
folded_elem = ['O','H'],
|
|
folded_pos = [[0.000000, 0.000000, 0.000000],
|
|
[0.000000, 0.757160, 0.586260]],
|
|
)
|
|
|
|
rhf = generate_gamess(
|
|
identifier = 'rhf',
|
|
path = 'pp_hf',
|
|
job = gms_job,
|
|
system = h2o,
|
|
pseudos = ['O.BFD_V5Z.gms','H.BFD_V5Z_ANO.gms'],
|
|
scftyp = 'rohf',
|
|
runtyp = 'energy',
|
|
exetyp = 'run',
|
|
ispher = 1,
|
|
maxit = 200,
|
|
memory = 150000000,
|
|
dirscf = True,
|
|
guess = 'huckel',
|
|
symmetry = 'Cnv 2',
|
|
)
|
|
|
|
run_project()
|