def update(self, **kwargs):
from PyQuante.LA2 import trace2
from PyQuante.Ints import getJ
from PyQuante.dft import getXC
#self.DoAveraging = kwargs.get('DoAveraging',True)
#if self.DoAveraging:
# self.Averager = DIIS(self.S)
if self.DoAveraging and self.dmat is not None:
self.F = self.Averager.getF(self.F, self.dmat)
self.dmat, self.entropy = self.solver.solve(self.F, **kwargs)
D = self.dmat
self.gr.setdens(D)
self.J = getJ(self.ERI, D)
self.Ej = 2 * trace2(D, self.J)
self.Exc, self.XC = getXC(self.gr,
self.nel,
functional=self.functional)
self.Eone = 2 * trace2(D, self.h)
self.F = self.h + 2 * self.J + self.XC
self.energy = self.Eone + self.Ej + self.Exc + self.Enuke + self.entropy
return
def update(self,**kwargs):
from PyQuante.LA2 import trace2
from PyQuante.Ints import getJ
from PyQuante.dft import getXC
#self.DoAveraging = kwargs.get('DoAveraging',True)
#if self.DoAveraging:
# self.Averager = DIIS(self.S)
if self.DoAveraging and self.dmat is not None:
self.F = self.Averager.getF(self.F,self.dmat)
self.dmat,self.entropy = self.solver.solve(self.F,**kwargs)
D = self.dmat
self.gr.setdens(D)
self.J = getJ(self.ERI,D)
self.Ej = 2*trace2(D,self.J)
self.Exc,self.XC = getXC(self.gr,self.nel,
functional=self.functional)
self.Eone = 2*trace2(D,self.h)
self.F = self.h+2*self.J+self.XC
self.energy = self.Eone + self.Ej + self.Exc + self.Enuke + self.entropy
return
def pyq1_dft(atomtuples=[(2, (0, 0, 0))],
basis='6-31G**',
maxit=10,
xcname='SVWN'):
from PyQuante import Ints, settings, Molecule
from PyQuante.dft import getXC
from PyQuante.MG2 import MG2 as MolecularGrid
from PyQuante.LA2 import mkdens, geigh, trace2
from PyQuante.Ints import getJ
print("PyQ1 DFT run")
atoms = Molecule('Pyq1', atomlist=atomtuples)
bfs = Ints.getbasis(atoms, basis=basis)
S, h, Ints = Ints.getints(bfs, atoms)
nclosed, nopen = nel // 2, nel % 2
assert nopen == 0
enuke = atoms.get_enuke()
grid_nrad = settings.DFTGridRadii
grid_fineness = settings.DFTGridFineness
gr = MolecularGrid(atoms, grid_nrad, grid_fineness)
gr.set_bf_amps(bfs)
orbe, orbs = geigh(h, S)
eold = 0
for i in range(maxit):
D = mkdens(orbs, 0, nclosed)
gr.setdens(D)
J = getJ(Ints, D)
Exc, Vxc = getXC(gr, nel, functional=xcname)
F = h + 2 * J + Vxc
orbe, orbs = geigh(F, S)
Ej = 2 * trace2(D, J)
Eone = 2 * trace2(D, h)
energy = Eone + Ej + Exc + enuke
print(i, energy, Eone, Ej, Exc, enuke)
if np.isclose(energy, eold):
break
eold = energy
return energy
def pyq1_dft(atomtuples=[(2,(0,0,0))],basis = '6-31G**',maxit=10,
xcname='SVWN'):
from PyQuante import Ints,settings,Molecule
from PyQuante.dft import getXC
from PyQuante.MG2 import MG2 as MolecularGrid
from PyQuante.LA2 import mkdens,geigh,trace2
from PyQuante.Ints import getJ
print ("PyQ1 DFT run")
atoms = Molecule('Pyq1',atomlist=atomtuples)
bfs = Ints.getbasis(atoms,basis=basis)
S,h,Ints = Ints.getints(bfs,atoms)
nclosed,nopen = nel//2,nel%2
assert nopen==0
enuke = atoms.get_enuke()
grid_nrad = settings.DFTGridRadii
grid_fineness = settings.DFTGridFineness
gr = MolecularGrid(atoms,grid_nrad,grid_fineness)
gr.set_bf_amps(bfs)
orbe,orbs = geigh(h,S)
eold = 0
for i in range(maxit):
D = mkdens(orbs,0,nclosed)
gr.setdens(D)
J = getJ(Ints,D)
Exc,Vxc = getXC(gr,nel,functional=xcname)
F = h+2*J+Vxc
orbe,orbs = geigh(F,S)
Ej = 2*trace2(D,J)
Eone = 2*trace2(D,h)
energy = Eone + Ej + Exc + enuke
print (i,energy,Eone,Ej,Exc,enuke)
if np.isclose(energy,eold):
break
eold = energy
return energy
def update(self,**opts):
from PyQuante.LA2 import trace2
from PyQuante.Ints import getJ
from PyQuante.dft import getXC
self.dmat,self.entropy = self.solver.solve(self.F,**opts)
D = self.dmat
self.gr.setdens(D)
self.J = getJ(self.ERI,D)
self.Ej = 2*trace2(D,self.J)
self.Exc,self.XC = getXC(self.gr,self.nel,self.bfgrid,
functional=self.functional)
self.Eone = 2*trace2(D,self.h)
self.F = self.h+2*self.J+self.XC
self.energy = self.Eone + self.Ej + self.Exc + self.Enuke + self.entropy
return