def construct1RDM_response( self, doSCF, umat_loc, NOrotation ):
# This part works in the original local AO / lattice basis!
OEI = self.locints.loc_rhf_fock() + umat_loc
if ( doSCF == True ):
DMloc = self.construct1RDM_base( OEI, self.numPairs )
if ( self.locints.ERIinMEM == True ):
DMloc = rhf.solve_ERI( self.locints.loc_oei() + umat_loc, self.locints.loc_tei(), DMloc, self.numPairs )
else:
DMloc = rhf.solve_JK( self.locints.loc_oei() + umat_loc, self.locints.mol, self.locints.ao2loc, DMloc, self.numPairs )
OEI = self.locints.loc_rhf_fock_bis( DMloc ) + umat_loc
# This part works in the rotated NO basis if NOrotation is specified
rdm_deriv_rot = np.ones( [ self.locints.Norbs * self.locints.Norbs * self.Nterms ], dtype=ctypes.c_double )
if ( NOrotation != None ):
OEI = np.dot( np.dot( NOrotation.T, OEI ), NOrotation )
OEI = np.array( OEI.reshape( (self.locints.Norbs * self.locints.Norbs) ), dtype=ctypes.c_double )
lib_qcdmet.rhf_response( ctypes.c_int( self.locints.Norbs ),
ctypes.c_int( self.Nterms ),
ctypes.c_int( self.numPairs ),
self.H1start.ctypes.data_as( ctypes.c_void_p ),
self.H1row.ctypes.data_as( ctypes.c_void_p ),
self.H1col.ctypes.data_as( ctypes.c_void_p ),
OEI.ctypes.data_as( ctypes.c_void_p ),
rdm_deriv_rot.ctypes.data_as( ctypes.c_void_p ) )
rdm_deriv_rot = rdm_deriv_rot.reshape( (self.Nterms, self.locints.Norbs, self.locints.Norbs), order='C' )
return rdm_deriv_rot
def construct1RDM_loc( self, doSCF, umat_loc ):
# Everything in this functions works in the original local AO / lattice basis!
OEI = self.locints.loc_rhf_fock() + umat_loc
DMloc = self.construct1RDM_base( OEI, self.numPairs )
if ( doSCF == True ):
if ( self.locints.ERIinMEM == True ):
DMloc = rhf.solve_ERI( self.locints.loc_oei() + umat_loc, self.locints.loc_tei(), DMloc, self.numPairs )
else:
DMloc = rhf.solve_JK( self.locints.loc_oei() + umat_loc, self.locints.mol, self.locints.ao2loc, DMloc, self.numPairs )
return DMloc
def debug_matrixelements( self ):
eigvals, eigvecs = np.linalg.eigh( self.activeFOCK )
eigvecs = eigvecs[ :, eigvals.argsort() ]
assert( self.Nelec % 2 == 0 )
numPairs = self.Nelec / 2
DMguess = 2 * np.dot( eigvecs[ :, :numPairs ], eigvecs[ :, :numPairs ].T )
if ( self.ERIinMEM == True ):
DMloc = rhf.solve_ERI( self.activeOEI, self.activeERI, DMguess, numPairs )
else:
DMloc = rhf.solve_JK( self.activeOEI, self.mol, self.ao2loc, DMguess, numPairs )
newFOCKloc = self.loc_rhf_fock_bis( DMloc )
newRHFener = self.activeCONST + 0.5 * np.einsum( 'ij,ij->', DMloc, self.activeOEI + newFOCKloc )
print "2-norm difference of RDM(self.activeFOCK) and RDM(self.active{OEI,ERI}) =", np.linalg.norm( DMguess - DMloc )
print "2-norm difference of self.activeFOCK and FOCK(RDM(self.active{OEI,ERI})) =", np.linalg.norm( self.activeFOCK - newFOCKloc )
print "RHF energy of mean-field input =", self.fullEhf
print "RHF energy based on self.active{OEI,ERI} =", newRHFener
def construct1RDM_loc(self, doSCF, umat_loc):
# Everything in this functions works in the original local AO / lattice basis!
if self.altcf and self.minFunc == 'OEI':
OEI = self.locints.loc_oei() + umat_loc
elif self.altcf and self.minFunc == 'FOCK_INIT':
OEI = self.locints.loc_rhf_fock() + umat_loc
else:
OEI = self.locints.loc_rhf_fock() + umat_loc
DMloc = self.construct1RDM_base(OEI, self.numPairs)
if (doSCF == True):
if (self.locints.ERIinMEM == True):
DMloc = rhf.solve_ERI(self.locints.loc_oei() + umat_loc,
self.locints.loc_tei(), DMloc,
self.numPairs)
else:
DMloc = rhf.solve_JK(self.locints.loc_oei() + umat_loc,
self.locints.mol, self.locints.ao2loc,
DMloc, self.numPairs)
return DMloc
def construct1RDM_response(self, doSCF, umat_loc, NOrotation):
# This part works in the original local AO / lattice basis!
OEI = self.locints.loc_rhf_fock() + umat_loc
if (doSCF == True):
DMloc = self.construct1RDM_base(OEI, self.numPairs)
if (self.locints.ERIinMEM == True):
DMloc = rhf.solve_ERI(self.locints.loc_oei() + umat_loc,
self.locints.loc_tei(), DMloc,
self.numPairs)
else:
DMloc = rhf.solve_JK(self.locints.loc_oei() + umat_loc,
self.locints.mol, self.locints.ao2loc,
DMloc, self.numPairs)
OEI = self.locints.loc_rhf_fock_bis(DMloc) + umat_loc
# This part works in the rotated NO basis if NOrotation is specified
rdm_deriv_rot = np.ones(
[self.locints.Norbs * self.locints.Norbs * self.Nterms],
dtype=ctypes.c_double)
if (NOrotation != None):
OEI = np.dot(np.dot(NOrotation.T, OEI), NOrotation)
OEI = np.array(OEI.reshape((self.locints.Norbs * self.locints.Norbs)),
dtype=ctypes.c_double)
lib_qcdmet.rhf_response(ctypes.c_int(self.locints.Norbs),
ctypes.c_int(self.Nterms),
ctypes.c_int(self.numPairs),
self.H1start.ctypes.data_as(ctypes.c_void_p),
self.H1row.ctypes.data_as(ctypes.c_void_p),
self.H1col.ctypes.data_as(ctypes.c_void_p),
OEI.ctypes.data_as(ctypes.c_void_p),
rdm_deriv_rot.ctypes.data_as(ctypes.c_void_p))
rdm_deriv_rot = rdm_deriv_rot.reshape(
(self.Nterms, self.locints.Norbs, self.locints.Norbs), order='C')
return rdm_deriv_rot