def CalculateTotalEnergies(systems, functionals, pval):
systems_names = []
for key in systems:
system = systems[key]
systems_names.append(key)
systems_energies = []
# ar_es: array of total energies
ar_es = np.ndarray((len(systems_names), len(functionals)), dtype=object)
ar_es[:, 0] = systems_names
kskernel = kernel.KSKernel()
for key in systems:
system = systems[key]
print(
'@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@'
)
print(system)
mol = gto.Mole()
print(MakeMoleculePositions(system['symbol'], system['positions']))
mol.atom = MakeMoleculePositions(system['symbol'], system['positions'])
mol.basis = '../basis/6-311+g2dp.nw'
mol.cart = True
mol.spin = system['spin']
mol.charge = 0
mol.build()
kskernel.CalculateKSKernel(mol)
print('E = {:.12e}\tX = {:.12e}\tC = {:.12e}\tXC = {:.12e}'.format(
kskernel.mf.e_tot, 0.0, 0.0,
kskernel.mf.get_veff().exc))
# exks = ExKS(mol, kskernel, 'exks,')
# Ex = exks.CalculateTotalX()
# Ec = exks.CalculateTotalC()
# Exc = exks.CalculateTotalXC()
# E = exks.CalculateTotalEnergy()
# print('E = {:.12e}\tX = {:.12e}\tC = {:.12e}\tXC = {:.12e}'.format(E, Ex, Ec, Exc))
# lsd = DFA(mol, kskernel, 'LDA,PW_MOD')
# x = lsd.CalculateTotalX()
# c = lsd.CalculateTotalC()
# xc = lsd.CalculateTotalXC()
# e = lsd.CalculateTotalEnergy()
# print('E = {:.12e}\tX = {:.12e}\tC = {:.12e}\tXC = {:.12e}'.format(e, x, c, xc))
pbe = DFA(mol, kskernel, 'PBE,PBE')
Ex = pbe.CalculateTotalX()
Ec = pbe.CalculateTotalC()
Exc = pbe.CalculateTotalXC()
E = pbe.CalculateTotalEnergy()
print('E = {:.12e}\tX = {:.12e}\tC = {:.12e}\tXC = {:.12e}'.format(
E, Ex, Ec, Exc))
# cfx = CF('cfx', mol, kernel)
# cfx_xc = cfx.CalculateEpsilonXC()
system['energy'] = E
systems_energies.append(E)
ar_es[:, 1] = systems_energies
return ar_es
def main():
functionals = ['LDA,PW_MOD', 'PBE,PBE']
systems = {
"H": {
'name': 'Hydrogen',
'symbol': 'H',
'spin': 1,
'positions': [[0., 0., 0.]]
},
"Li": {
'name': 'Lithium',
'symbol': 'Li',
'spin': 1,
'positions': [[0., 0., 0.]]
},
"O": {
'name': 'Oxygen',
'symbol': 'O',
'spin': 2,
'positions': [[0., 0., 0.]]
},
"Ar": {
'name': 'Argon',
'symbol': 'Ar',
'spin': 0,
'positions': [[0., 0., 0.]]
}
}
kskernel = kernel.KSKernel()
for key in systems:
system = systems[key]
print(
'@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@'
)
print(system['name'] + ' 0.0 0.0 0.0')
coords = system['symbol'] + ' 0.0 0.0 0.0'
mol = gto.Mole()
mol.atom = coords
mol.basis = '../basis/6-311+g2dp.nw'
mol.cart = True
mol.spin = system['spin']
mol.charge = 0
mol.build()
kskernel.CalculateKSKernel(mol)
print('E = {:.12e}\tX = {:.12e}\tC = {:.12e}\tXC = {:.12e}'.format(
kskernel.mf.e_tot, 0.0, 0.0,
kskernel.mf.get_veff().exc))
exks = ExKS(mol, kskernel, 'exks,')
x = exks.CalculateTotalX()
c = exks.CalculateTotalC()
xc = exks.CalculateTotalXC()
e = exks.CalculateTotalEnergy()
print('E = {:.12e}\tX = {:.12e}\tC = {:.12e}\tXC = {:.12e}'.format(
e, x, c, xc))
lsd = DFA(mol, kskernel, 'LDA,PW_MOD')
x = lsd.CalculateTotalX()
c = lsd.CalculateTotalC()
xc = lsd.CalculateTotalXC()
e = lsd.CalculateTotalEnergy()
print('E = {:.12e}\tX = {:.12e}\tC = {:.12e}\tXC = {:.12e}'.format(
e, x, c, xc))
pbe = DFA(mol, kskernel, 'PBE,PBE')
x = pbe.CalculateTotalX()
c = pbe.CalculateTotalC()
xc = pbe.CalculateTotalXC()
e = pbe.CalculateTotalEnergy()
print('E = {:.12e}\tX = {:.12e}\tC = {:.12e}\tXC = {:.12e}'.format(
e, x, c, xc))