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rmbpt_d.py
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rmbpt_d.py
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#coding=gbk
from pfac.fac import *
from time import time
import sys
import math
ConvertToSFAC('dn.sf')
InitializeMPI(int(sys.argv[5]))
number = int(sys.argv[1])
z = number
nele = int(sys.argv[2])
i = int(sys.argv[3])
nmax = int(sys.argv[4])
if ( nele < 3 or nele > 10 ):
print "核外电子数不能被此脚本处理，错误"
exit()
asym = ATOMICSYMBOL[number]
#n1 = [range(2,8),range(8,13),range(13,18),[20,23,27,31,35],[40,48,58,70],[85,100,125,150,200]]
#n2 = range(8)+[8,13,20,28,39,50,80]
n1 = [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 16, 18, 20, 22, 24, 28, 32, 38, 43, 50, 65, 80, 100, 125, 150, 175, 200, 225, 250]
"""
if ( i == 0 ):
n1 = [1, 2, 3, 4, 5, 6, 7]
elif ( i == 1 ):
n1 = [8, 9, 10, 11]
elif ( i == 2 ):
n1 = [12, 13, 15, 17, 20]
else:
n1 = [24, 28, 32, 38, 43, 50, 65, 80, 100, 125]
"""
n2 = range(8)+[8, 13, 20, 28, 38, 50, 65, 80, 100, 125, 150]
n1_len = len(n1)
t0 = time()
#Z=70, r different PRA2013: 5.317; PRA2015: 5.237
#Z=80, r different PRA2013: 5.467; PRA2015: 5.475
prar2013=[3.428, 3.407, 3.476, 3.542, 3.599, 3.602, 3.612, 3.705, 3.736, 3.782, 3.776, 3.898, 3.955, 3.998, 4.079, 4.104, 4.171, 4.156, 4.23 , 4.245, 4.242, 4.244, 4.273, 4.318, 4.415, 4.41 , 4.475, 4.502, 4.526, 4.542, 4.613, 4.619, 4.655, 4.704, 4.804, 4.752, 4.787, 4.807, 4.84 , 4.855, 4.877, 4.893, 4.915, 4.962, 5.031, 5.041, 5.089, 5.099, 5.083, 5.21, 5.123, 5.192, 5.317, 5.246, 5.29, 5.299, 5.359, 5.351, 5.376, 5.401, 5.418, 5.437, 5.467, 5.483, 5.505, 5.531, 5.539, 5.578, 5.632, 5.64, 5.663, 5.67, 5.802, 5.7, 5.86]
prar2015=[3.955, 3.998, 4.079, 4.104, 4.171, 4.156, 4.230, 4.245, 4.242, 4.244, 4.273, 4.318, 4.415, 4.410, 4.475, 4.502, 4.526, 4.542, 4.613, 4.619, 4.655, 4.704, 4.804, 4.752, 4.826, 4.807, 4.840, 4.855, 4.877, 4.893, 4.915, 4.962, 5.031, 5.041, 5.089, 5.099, 5.083, 5.210, 5.123, 5.192, 5.237, 5.246, 5.290, 5.299, 5.359, 5.351, 5.376, 5.401, 5.418, 5.437, 5.475, 5.483, 5.505, 5.531, 5.539, 5.578, 5.632, 5.640, 5.663, 5.670, 5.804, 5.700, 5.861, 5.744, 5.794, 5.787, 5.816, 5.816, 5.844, 5.865, 5.886]
#if ( 18 <= number <= 92):
# rp = prar2013[number-18]
# SetAtom(asym, -1, -1, rp)
if ( 30 <= number <= 100):
rp = prar2015[number-30]
SetAtom(asym, -1, -1, rp)
else:
SetAtom(asym)
eps_tmp = 1.0e-5
i0 = 0
g = []
km2 = nele-2
km3 = nele-3
for n in range(2, nmax+1):
if ( n == 2 ):
Config('g%d'%n, '1*2 %d*%d'%(n, km2))
else:
if ( km3 == 0 ):
Config('g%d'%n, '1*2 %d*1'%n)
else:
Config('g%d'%n, '1*2 2*%d %d*1'%(km3, n))
g.append('g%d'%n)
if (i >= 0):
p = 'Z%02d_ne%02di%02d'%(number,nele,i)
else:
p = 'Z%02d_ne%02d'%(number,nele)
if (i >= 0):
OptimizeRadial(g[i0])
SetBoundary(nmax, eps_tmp, 1E30)
r = GetBoundary()
ReinitRadial(0)
SetRadialGrid(3000, 1.1, -1e30, 0.0)
if ( nmax < 5 ):
nbreit=5
else:
nbreit=nmax
if (i >= 0):
SetVP(103)
SetMS(3, 3)
SetSE(-1, 61)
SetBreit(-1, 1, nbreit)
#SetPotentialMode(10)
SetPotentialMode(20,1e39,0)
OptimizeRadial(g[i0])
if (i == 0):
p0 = 'Z%02d_ne%02d'%(number,nele)
ListConfig(p0+'a.cfg')
n0 = len(g)
if (i >= 0):
SetBoundary(nmax, eps_tmp, 1E30)
if (i >= 0):
TransitionMBPT(0, 0)
StructureMBPT(0,0,eps_tmp) # The 5th form of the StructureMBPT, can test 3rd order corrections
StructureMBPT(p+'b.en', p+'b.ham', g,
[-1,-1,-1,-1,-1,-1,-1,-1,20,20,20,20],
n1, n2, n0) # The 1st form of the StructureMBPT
MemENTable(p+'b.en')
PrintTable(p+'b.en', p+'a.en')
else:
TransitionMBPT(3, 3)
SetTransitionCut(0.0)
SetMixCut(0.0)
SetAngZCut(0.0)
h = [p+'i%02db.ham'%x for x in range(1)]
StructureMBPT(1) # The 4th form of the StructureMBPT, can be used to indicate the levels which will be corrected with MBPT
StructureMBPT(p+'b.en', p+'a.ham', h, g, n0) # The 3rd form of the StructureMBPT
MemENTable(p+'b.en')
PrintTable(p+'b.en', p+'a.lev',1)
BasisTable(p+'a.bas')
nlev = LevelInfor(p+'b.en', -1001)
print 'nlev = %d'%nlev
if ( nlev > 1000 ):
nlev = 1000
for m in [-1, 1, -2, 2]:
for iU in range(1, nlev):
if (iU/10*10 == iU ):
print 'm=%d, iU = %d'%(m, iU)
for iL in range(0, iU):
TRTable(p+'b.tr', [iL], [iU], m)
PrintTable(p+'b.tr', p+'a.tr',1)
"""
ztmp = int((nele - 1.0) * 5.0 / 6.0 *100)/100.0
zeff = z - ztmp
zeff2 = zeff*zeff*13.6057
u = [0.002, 0.008, 0.03, 0.08, 0.20, 0.80]
e = []
nEi = len(u)
for i in range(nEi):
Ef = u[i]*zeff2
e.append(Ef)
#print(e)
e0 = e
u = [10, 30, 100]
e = []
nEi = len(u)
for i in range(nEi):
Ef = u[i]*zeff2
e.append(Ef)
ep = e
eborn = -1000 * zeff2
Lmax = 100
Lcb = 100
SetCEBorn(eborn)
SetCELQR(5)
SetCELMax(Lmax)
SetCELCB(Lcb)
SetCEGrid(e0)
CETable(p+'b.ce', range(nlev), range(nlev))
SetCEBorn(eborn,0)
SetCEGrid(ep)
CETable(p+'b.ce', range(nlev), range(nlev))
PrintTable(p+'b.ce', p+'a.ce',1)
"""
FinalizeMPI()
CloseSFAC()