Implements Refactoring in Player Class and Initial Working Version

This commit is contained in:
2023-06-02 20:20:38 -03:00
parent b440a0f05d
commit 33612f2d7b
21 changed files with 1193 additions and 983 deletions

View File

@@ -1,24 +1,24 @@
diceplayer:
maxcyc: 3
opt: no
ncores: 4
mem: 24
maxcyc: 10
ncores: 5
nprocs: 4
qmprog: 'g16'
lps: no
ghosts: no
altsteps: 20000
dice:
nmol: [1, 50]
dens: 0.75
nstep: [2000, 3000, 4000]
isave: 1000
outname: 'phb'
progname: '~/.local/bin/dice'
ljname: 'phb.ljc'
randominit: 'first'
dice:
nmol: [1, 1000]
dens: 1.0
nstep: [2000, 3000]
isave: 1000
outname: 'phb'
progname: '~/.local/bin/dice'
ljname: 'phb.ljc'
randominit: 'first'
gaussian:
qmprog: 'g16'
level: 'MP2/aug-cc-pVDZ'
keywords: 'freq'
gaussian:
qmprog: 'g16'
level: 'MP2/aug-cc-pVDZ'