pyscf.mrpt package#
Submodules#
pyscf.mrpt.nevpt2 module#
- class pyscf.mrpt.nevpt2.NEVPT(mc, root=0)[source]#
Bases:
StreamObjectStrongly contracted NEVPT2
- Attributes:
- rootint
To control which state to compute if multiple roots or state-average wfn were calculated in CASCI/CASSCF
- compressed_mpsbool
compressed MPS perturber method for DMRG-SC-NEVPT2
Examples:
>>> mf = gto.M('N 0 0 0; N 0 0 1.4', basis='6-31g').apply(scf.RHF).run() >>> mc = mcscf.CASSCF(mf, 4, 4).run() >>> NEVPT(mc).kernel() -0.14058324991532101
- canonicalize(mo_coeff=None, ci=None, eris=None, sort=False, cas_natorb=False, casdm1=None, verbose=3)[source]#
- compress_approx(maxM=500, nevptsolver=None, tol=1e-07, stored_integral=False)[source]#
SC-NEVPT2 with compressed perturber
- Kwargs :
- maxMint
DMRG bond dimension
Examples:
>>> mf = gto.M('N 0 0 0; N 0 0 1.4', basis='6-31g').apply(scf.RHF).run() >>> mc = dmrgscf.DMRGSCF(mf, 4, 4).run() >>> NEVPT(mc, root=0).compress_approx(maxM=100).kernel() -0.14058324991532101
References:
Chem. Theory Comput. 12, 1583 (2016), doi:10.1021/acs.jctc.5b01225
Chem. Phys. 146, 244102 (2017), doi:10.1063/1.4986975
- kernel()[source]#
Kernel function is the main driver of a method. Every method should define the kernel function as the entry of the calculation. Note the return value of kernel function is not strictly defined. It can be anything related to the method (such as the energy, the wave-function, the DFT mesh grids etc.).