def __init__(self, options):
uhf = UHF(options)
uhf.computeEnergy()
self.nocc = uhf.nocc
self.nvirt = uhf.norb - self.nocc
self.E0 = uhf.E
self.e = uhf.e
mp2 = MP2(options)
self.GMO = mp2.transformTEI(uhf.G, uhf.C)
print("-----------------------------------")
print("| Output for CI Singles Procedure |")
print("-----------------------------------")
print("\n @UHF Energy: %f" % uhf.E)
def __init__(self,options): uhf = UHF( options ) uhf.computeEnergy() self.nocc = uhf.nocc self.nvirt = uhf.norb - self.nocc self.E0 = uhf.E self.e = uhf.e mp2 = MP2( options ) self.GMO = mp2.transformTEI( uhf.G, uhf.C ) print( "-----------------------------------" ) print( "| Output for CI Singles Procedure |" ) print( "-----------------------------------" ) print( "\n @UHF Energy: %f" % uhf.E )
def __init__(self,options): self.options = options self.Ec = 0.0 uhf = UHF(options) self.E0 = uhf.computeEnergy() self.nocc = uhf.nelec self.norb = uhf.norb self.mol = uhf.mol self.e = uhf.e self.C = uhf.C self.uhf = uhf self.df = int( options['MP2']['df'] ) self.GMO = self.transformTEI( uhf.G, uhf.C )
def __init__(self, options):
self.conv = 10**(-int(options['CEPA0']['conv']))
self.tConv = 10**(-int(options['CEPA0']['t_conv']))
self.maxiter = int(options['CEPA0']['max_iter'])
self.options = options
uhf = UHF(options)
mp2 = MP2(options)
self.E0 = uhf.computeEnergy()
self.uhf = uhf
self.mp2 = mp2
self.t = np.zeros((uhf.nelec, uhf.nelec, uhf.nvirt, uhf.nvirt))
self.Ec = 0.0
def __init__(self, options):
self.conv = 10**(-int(options['CCD']['conv']))
self.tConv = 10**(-int(options['CCD']['t_conv']))
self.maxiter = int(options['CCD']['max_iter'])
self.options = options
uhf = UHF(options)
mp2 = MP2(options)
self.E0 = uhf.computeEnergy()
self.e = uhf.e
self.Ec = 0.0
self.nocc = uhf.nelec
self.nvirt = uhf.norb - uhf.nelec
self.GMO = mp2.transformTEI(uhf.G, uhf.C)
self.t = np.zeros((self.nocc, self.nocc, self.nvirt, self.nvirt))
def __init__(self, options):
self.options = options
self.Ec = 0.0
uhf = UHF(options)
self.E0 = uhf.computeEnergy()
self.nocc = uhf.nocc
self.norb = uhf.norb
self.mol = uhf.mol
self.e = uhf.e
self.C = uhf.C
self.uhf = uhf
self.df = int(options['MP2']['df'])
self.G = uhf.G - uhf.G.transpose((0, 1, 3, 2))
self.Gmo = self.transformTEI(uhf.G, uhf.C)
self.dfBasisName = ""
def __init__(self,options): self.options = options self.Ec = 0.0 uhf = UHF(options) self.E0 = uhf.computeEnergy() self.nocc = uhf.nocc self.norb = uhf.norb self.mol = uhf.mol self.e = uhf.e self.C = uhf.C self.uhf = uhf self.df = int( options['MP2']['df'] ) self.G = uhf.G - uhf.G.transpose(( 0,1,3,2 )) self.Gmo = self.transformTEI( uhf.G, uhf.C ) self.dfBasisName = ""
def __init__(self,options): self.conv = 10**( -int( options['CCD']['conv'] )) self.tConv = 10**( -int( options['CCD']['t_conv'] )) self.maxiter = int( options['CCD']['max_iter'] ) self.options = options uhf = UHF(options) mp2 = MP2(options) self.E0 = uhf.computeEnergy() self.e = uhf.e self.Ec = 0.0 self.nocc = uhf.nelec self.nvirt = uhf.norb - uhf.nelec self.GMO = mp2.transformTEI( uhf.G, uhf.C ) self.uhf = uhf ## initialize t-amplitudes ## self.t = np.zeros((self.nocc,self.nocc,self.nvirt,self.nvirt))
def __init__(self, options):
uhf = UHF(options)
self.E0 = uhf.computeEnergy()
self.e = uhf.e
self.C = uhf.C
self.nocc = uhf.nelec
self.norb = uhf.norb
self.uhf = uhf
df = int(options['MP2']['df'])
if df:
dfBasisName = options['DEFAULT']['df_basis']
dfBasis = psi4.core.BasisSet.build(uhf.mol,
"DF_BASIS_MP2",
dfBasisName,
puream=0)
self.G = self.densityFit(options, dfBasis)
else:
self.G = self.transformTEI(uhf.G, uhf.C)
