def get_ddt_corr1RDM( self ):
#Subroutine to calculate first time-derivative of correlated 1RDM
#Only calculated in the necessary impurity-bath space
Ctil = applyham_pyscf.apply_ham_pyscf_fully_complex( self.CIcoeffs, self.h_emb, self.V_emb, self.Nimp, self.Nimp, 2*self.Nimp, self.Ecore )
rdmtil = fci_mod.get_trans1RDM( self.CIcoeffs, Ctil, 2*self.Nimp, 2*self.Nimp )
self.ddt_corr1RDM = -1j*( rdmtil - utils.adjoint( rdmtil ) )
def one_rk_step_mf(self, nproc):
#Subroutine to calculate one change in a runge-kutta step of any order
#Using EOM that integrates CI coefficients and MF 1RDM
#embedding orbitals obtained by diagonalizing MF 1RDM at each step
#Prior to calling this routine need to update MF 1RDM and CI coefficients
#Calculate embedding orbitals maintaining same phase from previous step
prev_rotmat = []
for frag in self.tot_system.frag_list:
prev_rotmat.append(np.copy(frag.rotmat))
self.tot_system.get_frag_rotmat()
for cnt, frag in enumerate(self.tot_system.frag_list):
phase = np.diag(
np.diag(
np.real(
np.dot(utils.adjoint(prev_rotmat[cnt]), frag.rotmat))))
frag.rotmat = np.dot(frag.rotmat, phase)
#Calculate the rest of the terms needed for time-derivative of MF-1RDM
self.tot_system.get_frag_corr1RDM()
self.tot_system.get_glob1RDM()
self.tot_system.get_nat_orbs()
print(self.tot_system.NOevals)
exit()
#Calculate embedding hamiltonian
self.tot_system.get_frag_Hemb()
#Make sure Ecore for each fragment is 0 for dynamics
for frag in self.tot_system.frag_list:
frag.Ecore = 0.0
#Calculate change in mf1RDM
change_mf1RDM = self.delt * mf1rdm_timedep_mod.get_ddt_mf1rdm_serial(
self.tot_system, int(self.tot_system.Nele / 2))
#Calculate change in CI coefficients in parallel
if (nproc == 1):
change_CIcoeffs_list = []
for frag in self.tot_system.frag_list:
change_CIcoeffs_list.append(
-1j * self.delt *
applyham_pyscf.apply_ham_pyscf_fully_complex(
frag.CIcoeffs, frag.h_emb, frag.V_emb, frag.Nimp,
frag.Nimp, 2 * frag.Nimp, frag.Ecore))
else:
frag_pool = multproc.Pool(nproc)
change_CIcoeffs_list = frag_pool.starmap(
applyham_wrapper,
[(frag, self.delt) for frag in self.tot_system.frag_list])
frag_pool.close()
return change_mf1RDM, change_CIcoeffs_list
def applyham_wrapper(frag, delt):
#Subroutine to call pyscf to apply FCI hamiltonian onto FCI vector in dynamics
#Includes the -1j*timestep term
#The wrapper is necessary to parallelize using Pool and must be separate from
#the class because the class includes IO file types (annoying and ugly but it works)
return -1j * delt * applyham_pyscf.apply_ham_pyscf_fully_complex(
frag.CIcoeffs, frag.h_emb, frag.V_emb, frag.Nimp, frag.Nimp,
2 * frag.Nimp, frag.Ecore)
def applyham_wrapper(frag, delt):
#Subroutine to call pyscf to apply FCI hamiltonian onto FCI vector in dynamics
#Includes the -1j*timestep term and the addition of bath-bath terms of X-matrix to embedding Hamiltonian
#The wrapper is necessary to parallelize using Pool and must be separate from
#the class because the class includes IO file types (annoying and ugly but it works)
Xmat_sml = np.zeros([2 * frag.Nimp, 2 * frag.Nimp], dtype=complex)
Xmat_sml[frag.Nimp:, frag.Nimp:] = frag.Xmat[frag.bathrange[:, None],
frag.bathrange]
return -1j * delt * applyham_pyscf.apply_ham_pyscf_fully_complex(
frag.CIcoeffs, frag.h_emb - Xmat_sml, frag.V_emb, frag.Nimp, frag.Nimp,
2 * frag.Nimp, frag.Ecore)
def one_rk_step_orb(self, nproc):
#Subroutine to calculate one change in a runge-kutta step of any order
#Using EOM that explicitly integrate embedding orbitals and CI coefficients using X-matrix
#Prior to calling this routine need to update rotation matrices and CI coefficients
#of each fragment up to appropriate point
#Calculate terms needed for X-matrix
self.tot_system.get_frag_corr1RDM()
self.tot_system.get_glob1RDM()
self.tot_system.get_nat_orbs()
#Calculate embedding hamiltonian
self.tot_system.get_frag_Hemb()
#mrar
for frag in self.tot_system.frag_list:
#frag.Ecore = -fci_mod.get_FCI_E( frag.h_emb, frag.V_emb, 0.0, frag.CIcoeffs, 2*frag.Nimp, frag.Nimp, frag.Nimp )
frag.Ecore = 0.0
#Calculate X-matrix
self.tot_system.get_Xmats(round(self.tot_system.Nele / 2), nproc)
#Calculate change in rotation matrices
new_rotmat_list = []
for frag in self.tot_system.frag_list:
new_rotmat_list.append(-1j * self.delt *
np.dot(frag.rotmat, frag.Xmat))
#Calculate change in CI coefficients in parallel
if (nproc == 1):
new_CIcoeffs_list = []
for frag in self.tot_system.frag_list:
new_CIcoeffs_list.append(
-1j * self.delt *
applyham_pyscf.apply_ham_pyscf_fully_complex(
frag.CIcoeffs, frag.h_emb, frag.V_emb, frag.Nimp,
frag.Nimp, 2 * frag.Nimp, frag.Ecore))
else:
frag_pool = multproc.Pool(nproc)
new_CIcoeffs_list = frag_pool.starmap(
applyham_wrapper,
[(frag, self.delt) for frag in self.tot_system.frag_list])
frag_pool.close()
return new_rotmat_list, new_CIcoeffs_list
def get_ddt_corr1RDM( self ):
#Subroutine to calculate first time-derivative of correlated 1RDM
#Only calculated in the necessary impurity-bath space
t1 = time.time() #grr
Ctil = applyham_pyscf.apply_ham_pyscf_fully_complex( self.CIcoeffs, self.h_emb, self.V_emb, self.Nimp, self.Nimp, 2*self.Nimp, self.Ecore )
t2 = time.time() #grr
rdmtil = fci_mod.get_trans1RDM( self.CIcoeffs, Ctil, 2*self.Nimp, 2*self.Nimp )
t3 = time.time() #grr
#print()
#print( 'Ctil = ',t2-t1 ) #grr
#print( 'rdm = ',t3-t2 ) #grr
#print()
self.ddt_corr1RDM = -1j*( rdmtil - utils.adjoint( rdmtil ) )
def one_rk_step2(mf1RDM, CIcoeffs, Nsites, Nele, h_site, Nimp, delt, rotmat):
iddt_mf1RDM = utils.commutator(h_site, mf1RDM)
change_mf1RDM = -1j * delt * iddt_mf1RDM
evals = np.copy(
np.real(
np.diag(utils.rot1el(mf1RDM[Nimp:, Nimp:], rotmat[Nimp:, Nimp:]))))
#####grr####
#chk1, chk2 = get_rotmat( mf1RDM, Nsites, Nimp )
#print(rotmat[Nimp:,Nimp:])
#print()
#print(chk1[Nimp:,Nimp:])
#print()
#print(evals)
#print()
#print(chk2)
#print()
#print('------------------')
#print()
############
Xmat, Xmat_sml = get_Xmat(mf1RDM, iddt_mf1RDM, rotmat, evals, Nsites, Nele,
Nimp)
change_rotmat = -1j * delt * np.dot(rotmat, Xmat)
h_emb, Ecore = get_Hemb(h_site, rotmat, Nimp, Nsites, Nele)
V_emb = np.zeros([2 * Nimp, 2 * Nimp, 2 * Nimp, 2 * Nimp], dtype=complex)
Ecore = 0.0
change_CIcoeffs = -1j * delt * applyham_pyscf.apply_ham_pyscf_fully_complex(
CIcoeffs, h_emb - Xmat_sml, V_emb, Nimp, Nimp, 2 * Nimp, Ecore)
return change_mf1RDM, change_CIcoeffs, change_rotmat
def one_rk_step(mf1RDM, CIcoeffs, Nsites, Nele, h_site, Nimp, delt,
rotmat_old):
iddt_mf1RDM = utils.commutator(h_site, mf1RDM)
change_mf1RDM = -1j * delt * iddt_mf1RDM
rotmat, evals = get_rotmat(mf1RDM, Nsites, Nimp)
phase = np.diag(
np.round(np.diag(np.real(np.dot(utils.adjoint(rotmat_old), rotmat)))))
rotmat = np.dot(rotmat, phase)
h_emb, Ecore = get_Hemb(h_site, rotmat, Nimp, Nsites, Nele)
V_emb = np.zeros([2 * Nimp, 2 * Nimp, 2 * Nimp, 2 * Nimp], dtype=complex)
Xmat, Xmat_sml = get_Xmat(mf1RDM, iddt_mf1RDM, rotmat, evals, Nsites, Nele,
Nimp)
Ecore = 0.0
change_CIcoeffs = -1j * delt * applyham_pyscf.apply_ham_pyscf_fully_complex(
CIcoeffs, h_emb - Xmat_sml, V_emb, Nimp, Nimp, 2 * Nimp, Ecore)
return change_mf1RDM, change_CIcoeffs, rotmat
def get_FCI_E(h, V, Econst, CIcoeffs, Norbs, Nalpha, Nbeta):
#Subroutine to calculate the FCI electronic energy for given Hamiltonian and FCI vector
#Works with complex Hamitlonian and FCI vector
Hpsi = applyham_pyscf.apply_ham_pyscf_fully_complex(
CIcoeffs, h, V, Nalpha, Nbeta, Norbs, Econst)
Re_Hpsi = np.copy(Hpsi.real)
Im_Hpsi = np.copy(Hpsi.imag)
Re_CIcoeffs = np.copy(CIcoeffs.real)
Im_CIcoeffs = np.copy(CIcoeffs.imag)
FCI_E = pyscf.fci.addons.overlap(Re_CIcoeffs, Re_Hpsi, Norbs,
(Nalpha, Nbeta))
FCI_E += pyscf.fci.addons.overlap(Im_CIcoeffs, Im_Hpsi, Norbs,
(Nalpha, Nbeta))
FCI_E += 1j * pyscf.fci.addons.overlap(Re_CIcoeffs, Im_Hpsi, Norbs,
(Nalpha, Nbeta))
FCI_E -= 1j * pyscf.fci.addons.overlap(Im_CIcoeffs, Re_Hpsi, Norbs,
(Nalpha, Nbeta))
return FCI_E.real
def one_rk_step_mf(self, nproc):
#Subroutine to calculate one change in a runge-kutta step of any order
#Using EOM that integrates CI coefficients and MF 1RDM
#embedding orbitals obtained by diagonalizing MF 1RDM at each step
#Prior to calling this routine need to update MF 1RDM and CI coefficients
#calculate embedding orbitals maintaining same phase from previous step
prev_rotmat = []
for frag in self.tot_system.frag_list:
prev_rotmat.append(np.copy(frag.rotmat))
self.tot_system.get_frag_rotmat()
for cnt, frag in enumerate(self.tot_system.frag_list):
phase = np.diag(
np.round(
np.diag(
np.real(
np.dot(utils.adjoint(prev_rotmat[cnt]),
frag.rotmat)))))
frag.rotmat = np.dot(frag.rotmat, phase)
#calculate the rest of the terms needed for time-derivative of mf-1rdm
self.tot_system.get_frag_corr1RDM()
self.tot_system.get_glob1RDM()
self.tot_system.get_nat_orbs()
#calculate embedding hamiltonian
self.tot_system.get_frag_Hemb()
#Make sure Ecore for each fragment is 0 for dynamics
for frag in self.tot_system.frag_list:
frag.Ecore = 0.0
#Calculate change in mf1RDM
change_mf1RDM = self.delt * mf1rdm_timedep_mod.get_ddt_mf1rdm_serial(
self.tot_system, round(self.tot_system.Nele / 2))
############
#print( np.allclose( mf1rdm_timedep_mod.get_ddt_mf1rdm_serial( self.tot_system, round(self.tot_system.Nele/2) ), -1j*utils.commutator( self.tot_system.h_site, self.tot_system.mf1RDM ), rtol=0.0, atol=1e-12 ) )
#print()
#print( mf1rdm_timedep_mod.get_ddt_mf1rdm_serial( self.tot_system, round(self.tot_system.Nele/2) ) )
#print()
#print( -1j*utils.commutator( self.tot_system.h_site, self.tot_system.mf1RDM ) )
#print()
#print('--------------------------------------')
#print()
#exit() #msh
#Calculate bath-bath terms of X-matrix necessary for CI propagation
Xmat_list = []
for frag in self.tot_system.frag_list:
X_small = np.zeros([frag.Nimp, frag.Nimp], dtype=complex)
for b in frag.bathrange:
for a in frag.bathrange:
if (b != a):
ib = b - frag.Nimp - frag.Nvirt
ia = a - frag.Nimp - frag.Nvirt
X_small[ib, ia] = 1.0 / (
frag.env1RDM_evals[a - frag.Nimp] -
frag.env1RDM_evals[b - frag.Nimp]) * utils.matprod(
utils.adjoint(frag.rotmat)[b, :], 1j *
change_mf1RDM / self.delt, frag.rotmat[:, a])
X = np.zeros([2 * frag.Nimp, 2 * frag.Nimp], dtype=complex)
X[frag.Nimp:, frag.Nimp:] = np.copy(X_small)
Xmat_list.append(X)
#Calculate change in CI coefficients in parallel
if (nproc == 1):
change_CIcoeffs_list = []
for ifrag, frag in enumerate(self.tot_system.frag_list):
#change_CIcoeffs_list.append( -1j * self.delt * applyham_pyscf.apply_ham_pyscf_fully_complex( frag.CIcoeffs, frag.h_emb, frag.V_emb, frag.Nimp, frag.Nimp, 2*frag.Nimp, frag.Ecore ) )
change_CIcoeffs_list.append(
-1j * self.delt *
applyham_pyscf.apply_ham_pyscf_fully_complex(
frag.CIcoeffs, frag.h_emb - Xmat_list[ifrag],
frag.V_emb, frag.Nimp, frag.Nimp, 2 * frag.Nimp,
frag.Ecore)) #grr
else:
frag_pool = multproc.Pool(nproc)
change_CIcoeffs_list = frag_pool.starmap(
applyham_wrapper,
[(frag, self.delt) for frag in self.tot_system.frag_list])
frag_pool.close()
return change_mf1RDM, change_CIcoeffs_list
