Vitor Hideyoshi
a1ff35eba6
Initial work in the tradution of SetGlobals and Logistics in the use of classes for the management of processes and threaded works Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
94 lines
2.1 KiB
Python
94 lines
2.1 KiB
Python
import os, sys
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import shutil
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import textwrap
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from DPpack.PTable import *
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from DPpack.Misc import *
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class Internal:
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def __init__(self):
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self.player = self.Player()
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self.dice = self.Dice()
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self.gaussian = self.Gaussian()
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self.molca = self.Molca()
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## Constanst that shall be set for global use
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self.tol_rms_force = 3e-4 # Hartree/Bohr
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self.tol_max_force = 4.5e-4 # Hartree/Bohr
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self.tol_rms_step = 1.2e-3 # Bohr
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self.tol_max_step = 1.8e-3 # Bohr
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self.trust_radius = None
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## Dice:
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self.combrule = None
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self.randominit = None
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class Player:
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def __init__(self):
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self.maxcyc = None
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self.initcyc = 1
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self.nprocs = 1
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self.switchcyc = 3
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self.altsteps = 20000
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self.maxstep = .3
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self.qmprog = "g09"
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self.opt = "yes"
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self.freq = "no"
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self.readhessian = "no"
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self.lps = "no"
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self.ghosts = "no"
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self.vdwforces = "no"
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self.tol_factor = 1.2
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class Dice:
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def __init__(self):
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self.title = "Diceplayer run"
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self.progname = "dice"
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self.temp = 300.0
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self.press = 1.0
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self.isave = 1000 # ASEC construction will take this into account
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self.ncores = 1
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self.dens = None # Investigate the possibility of using 'box = Lx Ly Lz' instead.
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#dice['box'] = None # So 'geom' would be set by diceplayer and 'cutoff' would be
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# switched off. One of them must be given.
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self.ljname = None
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self.outname = None
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self.nmol = [] # Up to 4 integer values related to up to 4 molecule types
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self.nstep = [] # 2 or 3 integer values related to 2 or 3 simulations
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# (NVT th + NVT eq) or (NVT th + NPT th + NPT eq).
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# This will control the 'nstep' keyword of Dice
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class Gaussian:
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def __init__(self):
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self.mem = None
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self.keywords = None
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self.chgmult = [0, 1]
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self.gmiddle = None # In each case, if a filename is given, its content will be
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self.gbottom = None # inserted in the gaussian input
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self.pop = "chelpg"
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self.chglevel = None
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self.level = None
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class Molcas:
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def __init(self):
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self.orbfile = "input.exporb"
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self.root = 1
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self.mbottom = None
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self.basis = None |