SOMCSCF

class psi4.core.SOMCSCF

Bases: pybind11_object

docstring

Methods Summary

Ck(self, arg0, arg1)
H_approx_diag(self)
approx_solve(self)
compute_AFock(self, arg0)
compute_Hk(self, arg0)
compute_Q(self, arg0)
compute_Qk(self, arg0, arg1, arg2)
current_AFock(self)
current_IFock(self)
current_ci_energy(self)
current_docc_energy(self)
current_total_energy(self)
form_rotation_matrix(self, x[, order])
gradient(self)
gradient_rms(self)
rhf_energy(self, arg0)
solve(self, arg0, arg1, arg2)
update(self, arg0, arg1, arg2, arg3, arg4)
zero_redundant(self, arg0)

Methods Documentation

Ck(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix

H_approx_diag(self: psi4.core.SOMCSCF) → psi4.core.Matrix

approx_solve(self: psi4.core.SOMCSCF) → psi4.core.Matrix

compute_AFock(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix

compute_Hk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix

compute_Q(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix

compute_Qk(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix) → psi4.core.Matrix

current_AFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix

current_IFock(self: psi4.core.SOMCSCF) → psi4.core.Matrix

current_ci_energy(self: psi4.core.SOMCSCF) → float

current_docc_energy(self: psi4.core.SOMCSCF) → float

current_total_energy(self: psi4.core.SOMCSCF) → float

form_rotation_matrix(self: psi4.core.SOMCSCF, x: psi4.core.Matrix, order: int = 2) → psi4.core.Matrix

gradient(self: psi4.core.SOMCSCF) → psi4.core.Matrix

gradient_rms(self: psi4.core.SOMCSCF) → float

rhf_energy(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → float

solve(self: psi4.core.SOMCSCF, arg0: int, arg1: float, arg2: bool) → psi4.core.Matrix

update(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → None

zero_redundant(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → None