def uhf_simple(geo,basisname='sto3g',maxiter=25,verbose=False):
if geo.nopen() == 0: return scf_simple(geo,basisname,maxiter,verbose)
bfs = basisset(geo,basisname)
i1 = onee_integrals(bfs,geo)
i2 = twoe_integrals(bfs)
h = i1.T + i1.V
E,U = geigh(h,i1.S)
Enuke = geo.nuclear_repulsion()
Eold = Energy = 0
ca = cb = U
na,nb = geo.nup(),geo.ndown()
for i in xrange(maxiter):
Energy = Enuke
Da = dmat(ca,na)
Db = dmat(cb,nb)
h = i1.T + i1.V
Energy += trace2(Da+Db,h)/2
Ja,Ka = i2.get_j(Da),i2.get_k(Da)
Jb,Kb = i2.get_j(Db),i2.get_k(Db)
Fa = h + Ja + Jb - Ka
Fb = h + Ja + Jb - Kb
orbea,ca = geigh(Fa,i1.S)
orbeb,cb = geigh(Fb,i1.S)
Energy += trace2(Fa,Da)/2 + trace2(Fb,Db)/2
print ("UHF: %d %10.4f : %10.4f" % ((i+1),Energy,Enuke))
if np.isclose(Energy,Eold):
break
Eold = Energy
else:
print ("Warning: Maxiter %d hit in scf_simple" % maxiter)
return Energy,E,U
def uhf_simple(geo,basisname='sto3g',maxiter=25,verbose=False):
if geo.nopen() == 0: return scf_simple(geo,basisname,maxiter,verbose)
bfs = basisset(geo,basisname)
i1 = onee_integrals(bfs,geo)
i2 = twoe_integrals(bfs)
h = i1.T + i1.V
E,U = geigh(h,i1.S)
Enuke = geo.nuclear_repulsion()
Eold = Energy = 0
ca = cb = U
na,nb = geo.nup(),geo.ndown()
for i in xrange(maxiter):
Energy = Enuke
Da = dmat(ca,na)
Db = dmat(cb,nb)
h = i1.T + i1.V
Energy += trace2(Da+Db,h)/2
Ja,Ka = i2.get_j(Da),i2.get_k(Da)
Jb,Kb = i2.get_j(Db),i2.get_k(Db)
Fa = h + Ja + Jb - Ka
Fb = h + Ja + Jb - Kb
orbea,ca = geigh(Fa,i1.S)
orbeb,cb = geigh(Fb,i1.S)
Energy += trace2(Fa,Da)/2 + trace2(Fb,Db)/2
print ("UHF: %d %10.4f : %10.4f" % ((i+1),Energy,Enuke))
if np.isclose(Energy,Eold):
break
Eold = Energy
else:
print ("Warning: Maxiter %d hit in scf_simple" % maxiter)
return Energy,E,U
def __next__(self):
self.iterations += 1
if self.iterations > self.maxiters:
raise StopIteration
Dup = dmat(self.c,self.nup)
Ddown = dmat(self.c,self.ndown)
self.c = self.H.update(Dup,Ddown,self.c)
E = self.H.energy
if abs(E-self.Eold) < self.tol:
self.converged = True
raise StopIteration
self.Eold = E
return E
def scf_simple(geo,basisname='sto-3g',maxiter=25,verbose=False):
bfs = basisset(geo,basisname)
i1 = onee_integrals(bfs,geo)
i2 = twoe_integrals(bfs)
if verbose: print ("S=\n%s" % i1.S)
h = i1.T + i1.V
if verbose: print ("h=\n%s" % h)
if verbose: print ("T=\n%s" % i1.T)
if verbose: print ("V=\n%s" % i1.V)
E,U = geigh(h,i1.S)
if verbose: print ("E=\n%s" % E)
if verbose: print ("U=\n%s" % U)
Enuke = geo.nuclear_repulsion()
nocc = geo.nocc()
Eold = Energy = 0
if verbose: print ("2e ints\n%s" % i2)
for i in xrange(maxiter):
D = dmat(U,nocc)
if verbose: print ("D=\n%s" % D)
Eone = trace2(h,D)
G = i2.get_2jk(D)
H = h+G
Etwo = trace2(H,D)
E,U = geigh(H,i1.S)
Energy = Enuke+Eone+Etwo
print ("HF: %d %10.4f : %10.4f %10.4f %10.4f" % ((i+1),Energy,Enuke,Eone,Etwo))
if np.isclose(Energy,Eold):
break
Eold = Energy
else:
print ("Warning: Maxiter %d hit in scf_simple" % maxiter)
return Energy,E,U
def rhf_simple(geo,basisname='sto3g',maxiter=25,verbose=False):
bfs = basisset(geo,basisname)
i1 = onee_integrals(bfs,geo)
i2 = twoe_integrals(bfs)
if verbose: print ("S=\n%s" % i1.S)
h = i1.T + i1.V
if verbose: print ("h=\n%s" % h)
if verbose: print ("T=\n%s" % i1.T)
if verbose: print ("V=\n%s" % i1.V)
E,U = geigh(h,i1.S)
if verbose: print ("E=\n%s" % E)
if verbose: print ("U=\n%s" % U)
Enuke = geo.nuclear_repulsion()
nocc = geo.nocc()
Eold = Energy = 0
if verbose: print ("2e ints\n%s" % i2)
for i in xrange(maxiter):
D = dmat(U,nocc)
if verbose: print ("D=\n%s" % D)
Eone = trace2(h,D)
G = i2.get_2jk(D)
H = h+G
Etwo = trace2(H,D)
E,U = geigh(H,i1.S)
Energy = Enuke+Eone+Etwo
print ("HF: %d %10.4f : %10.4f %10.4f %10.4f" % ((i+1),Energy,Enuke,Eone,Etwo))
if np.isclose(Energy,Eold):
break
Eold = Energy
else:
print ("Warning: Maxiter %d hit in scf_simple" % maxiter)
return Energy,E,U
def __next__(self):
D = (1-self.fraction)*self.Dold + self.fraction*dmat(self.c,self.H.geo.nocc())
self.Dold = D
self.c = self.H.update(D)
E = self.H.energy
if abs(E-self.Eold) < self.tol:
self.converged = True
raise StopIteration
self.Eold = E
return E
def __next__(self):
self.iterations += 1
if self.iterations > self.maxiters:
raise StopIteration
D = dmat(self.c,self.H.geo.nocc())
self.c = self.H.update(D)
E = self.H.energy
if abs(E-self.Eold) < self.tol:
self.converged = True
raise StopIteration
self.Eold = E
return E
def __next__(self):
self.iterations += 1
if self.iterations > self.maxiters:
raise StopIteration
nc,no = self.H.geo.nclosed(),self.H.geo.nopen()
if no != 0:
print ("Warning: nopen != 0 in SCF Iterator: %d" % no )
D = dmat(self.c,nc,no)
self.c = self.H.update(D)
E = self.H.energy
if abs(E-self.Eold) < self.tol:
self.converged = True
raise StopIteration
self.Eold = E
return E
def density(self, orbs):
""" Electron density"""
return dmat(orbs, self.nocc)
def density(self, orbs):
Da = dmat(orbs, self.nup)
Db = dmat(orbs, self.ndown)
return Da, Db
import numpy as np from pyquante2 import basisset from pyquante2.grid.grid import grid from pyquante2.utils import dmat from pyquante2.geo.samples import he from pyquante2.graphics.maya import view_dft_density #from mayavi import mlab #from scipy.interpolate import griddata bfs = basisset(he) he_grid = grid(he) he_grid.setbfamps(bfs) nbf = len(bfs) C = np.eye(nbf) D = dmat(C,he.nocc()) view_dft_density(he_grid,D,(-1,1,-1,1,-1,1))
import numpy as np from pyquante2 import basisset from pyquante2.grid.grid import grid from pyquante2.utils import dmat from pyquante2.geo.samples import he from pyquante2.graphics.maya import view_dft_density #from mayavi import mlab #from scipy.interpolate import griddata bfs = basisset(he) he_grid = grid(he) he_grid.setbfamps(bfs) nbf = len(bfs) C = np.eye(nbf) D = dmat(C, he.nocc()) view_dft_density(he_grid, D, (-1, 1, -1, 1, -1, 1))
def __init__(self,H,c=None,fraction=0.5,tol=1e-5,maxiters=100):
SCFIterator.__init__(self,H,c,tol,maxiters)
self.fraction = fraction
self.Dold = dmat(self.c,self.H.geo.nocc())
return
