fcdmft.rpa.mp2.pbc.kqsmp2 module#
k-point spin-restricted quasiparticle self-consistent MP2
NOTE: this code has bugs in get_sigma_mp2 (off-diag self-energy)
- class fcdmft.rpa.mp2.pbc.kqsmp2.KQSMP2(mf, ncore=None, ncut=None, frozen=None, mo_coeff=None, mo_occ=None)[source]#
Bases:
KMP2- Attributes:
- diis_file
- e_tot
- e_tot_scs
- emp2
- emp2_scs
- nmo
- nocc
Methods
__call__(*args, **kwargs)Update the attributes of the current object.
apply(fn, *args, **kwargs)Apply the fn to rest arguments: return fn(*args, **kwargs). The return value of method set is the object itself. This allows a series of functions/methods to be executed in pipe.
as_scanner()Generating a scanner/solver for MP2 PES.
check_sanity()Check input of class/object attributes, check whether a class method is overwritten.
copy()Returns a shallow copy
energy(t2, eris)MP2 energy
Boolean mask for orbitals in k-point post-HF method.
get_nmo([per_kpoint])Number of orbitals for k-point calculations.
get_nocc([per_kpoint])Number of occupied orbitals for k-point calculations.
kernel([mo_energy, mo_coeff])Args:
make_fno([thresh, pct_occ, nvir_act, t2])Frozen natural orbitals
make_rdm1([t2, kind])Spin-traced one-particle density matrix in the MO basis representation.
make_rdm2([t2, kind])Spin-traced two-particle density matrix in MO basis
post_kernel(envs)A hook to be run after the main body of the kernel function.
pre_kernel(envs)A hook to be run before the main body of kernel function is executed.
run(*args, **kwargs)Call the kernel function of current object.
set(*args, **kwargs)Update the attributes of the current object.
to_gpu([out])Convert a method to its corresponding GPU variant, and recursively converts all attributes of a method to cupy objects or gpu4pyscf objects.
update_amps(t2, eris)Update non-canonical MP2 amplitudes
view(cls)New view of object with the same attributes.
ao2mo
density_fit
dump_flags
get_e_hf
init_amps
nuc_grad_method
reset
run_diis
set_frozen
- diis_file = None#
- diis_space = 10#
- diis_start_cycle = 1#
- get_frozen_mask()#
Boolean mask for orbitals in k-point post-HF method.
Creates a boolean mask to remove frozen orbitals and keep other orbitals for post-HF calculations.
- Args:
mp (
MP2): An instantiation of an SCF or post-Hartree-Fock object.- Returns:
moidx (list of
ndarrayof bool): Boolean mask of orbitals to include.
- get_nmo(per_kpoint=False)#
Number of orbitals for k-point calculations.
Number of orbitals for use in a calculation with k-points, taking into account frozen orbitals.
- Note:
If per_kpoint is False, then the number of orbitals here is equal to max(nocc) + max(nvir), where each max is done over all k-points. Otherwise the number of orbitals is returned as a list of number of orbitals at each k-point.
- Args:
mp (
MP2): An instantiation of an SCF or post-Hartree-Fock object. per_kpoint (bool, optional): True returns the number of orbitals at each k-point.For a description of False, see Note.
- Returns:
- nmo (int, list of int): Number of orbitals. For return type, see description of arg
per_kpoint.
- get_nocc(per_kpoint=False)#
Number of occupied orbitals for k-point calculations.
Number of occupied orbitals for use in a calculation with k-points, taking into account frozen orbitals.
- Args:
mp (
MP2): An instantiation of an SCF or post-Hartree-Fock object. per_kpoint (bool, optional): True returns the number of occupiedorbitals at each k-point. False gives the max of this list.
- Returns:
- nocc (int, list of int): Number of occupied orbitals. For return type, see description of arg
per_kpoint.
- kernel(mo_energy=None, mo_coeff=None)[source]#
- Args:
mo_energy : 2D array (nkpts, nmo), mean-field mo energy mo_coeff : 3D array (nkpts, nmo, nmo), mean-field mo coefficient
- Returns:
self.mo_energy : QSMP2 quasiparticle energy self.mo_coeff : QSMP2 mo_coeff
- property nmo#
- property nocc#
- fcdmft.rpa.mp2.pbc.kqsmp2.get_sigma_mp2(mp2, kp, p, q, ep, eq=None)[source]#
Compute KMP2 self-energy in MO basis on real axis