vayesta.rpa¶
Subpackages¶
- vayesta.rpa.rirpa
- Submodules
- vayesta.rpa.rirpa.NI_eval
NIException
NumericalIntegratorBase
NumericalIntegratorBase.npoints
NumericalIntegratorBase.get_quad()
NumericalIntegratorBase.eval_contrib()
NumericalIntegratorBase.eval_diag_contrib()
NumericalIntegratorBase.eval_diag_deriv_contrib()
NumericalIntegratorBase.eval_diag_deriv2_contrib()
NumericalIntegratorBase.eval_diag_exact()
NumericalIntegratorBase.eval_NI_approx()
NumericalIntegratorBase.eval_diag_NI_approx()
NumericalIntegratorBase.eval_diag_NI_approx_grad()
NumericalIntegratorBase.eval_diag_NI_approx_deriv2()
NumericalIntegratorBase.test_diag_derivs()
NumericalIntegratorBase.opt_quadrature_diag()
NumericalIntegratorBase.fix_params()
NumericalIntegratorBase.get_offset()
NumericalIntegratorBase.kernel()
NumericalIntegratorBase.kernel_adaptive()
NumericalIntegratorBase.l2_scan()
NumericalIntegratorBase.max_scan()
NumericalIntegratorBase.get_quad_vals()
NumericalIntegratorClenCur
NumericalIntegratorClenCur.npoints
NumericalIntegratorClenCur.calculate_error()
NumericalIntegratorClenCur.eval_NI_approx()
NumericalIntegratorClenCur.eval_contrib()
NumericalIntegratorClenCur.eval_diag_NI_approx()
NumericalIntegratorClenCur.eval_diag_NI_approx_deriv2()
NumericalIntegratorClenCur.eval_diag_NI_approx_grad()
NumericalIntegratorClenCur.eval_diag_contrib()
NumericalIntegratorClenCur.eval_diag_deriv2_contrib()
NumericalIntegratorClenCur.eval_diag_deriv_contrib()
NumericalIntegratorClenCur.eval_diag_exact()
NumericalIntegratorClenCur.fix_params()
NumericalIntegratorClenCur.get_offset()
NumericalIntegratorClenCur.get_quad()
NumericalIntegratorClenCur.get_quad_vals()
NumericalIntegratorClenCur.kernel()
NumericalIntegratorClenCur.kernel_adaptive()
NumericalIntegratorClenCur.l2_scan()
NumericalIntegratorClenCur.max_scan()
NumericalIntegratorClenCur.opt_quadrature_diag()
NumericalIntegratorClenCur.test_diag_derivs()
NumericalIntegratorClenCurInfinite
NumericalIntegratorClenCurInfinite.get_quad()
NumericalIntegratorClenCurInfinite.calculate_error()
NumericalIntegratorClenCurInfinite.eval_NI_approx()
NumericalIntegratorClenCurInfinite.eval_contrib()
NumericalIntegratorClenCurInfinite.eval_diag_NI_approx()
NumericalIntegratorClenCurInfinite.eval_diag_NI_approx_deriv2()
NumericalIntegratorClenCurInfinite.eval_diag_NI_approx_grad()
NumericalIntegratorClenCurInfinite.eval_diag_contrib()
NumericalIntegratorClenCurInfinite.eval_diag_deriv2_contrib()
NumericalIntegratorClenCurInfinite.eval_diag_deriv_contrib()
NumericalIntegratorClenCurInfinite.eval_diag_exact()
NumericalIntegratorClenCurInfinite.fix_params()
NumericalIntegratorClenCurInfinite.get_offset()
NumericalIntegratorClenCurInfinite.get_quad_vals()
NumericalIntegratorClenCurInfinite.kernel()
NumericalIntegratorClenCurInfinite.kernel_adaptive()
NumericalIntegratorClenCurInfinite.l2_scan()
NumericalIntegratorClenCurInfinite.max_scan()
NumericalIntegratorClenCurInfinite.npoints
NumericalIntegratorClenCurInfinite.opt_quadrature_diag()
NumericalIntegratorClenCurInfinite.test_diag_derivs()
NumericalIntegratorClenCurSemiInfinite
NumericalIntegratorClenCurSemiInfinite.get_quad()
NumericalIntegratorClenCurSemiInfinite.calculate_error()
NumericalIntegratorClenCurSemiInfinite.eval_NI_approx()
NumericalIntegratorClenCurSemiInfinite.eval_contrib()
NumericalIntegratorClenCurSemiInfinite.eval_diag_NI_approx()
NumericalIntegratorClenCurSemiInfinite.eval_diag_NI_approx_deriv2()
NumericalIntegratorClenCurSemiInfinite.eval_diag_NI_approx_grad()
NumericalIntegratorClenCurSemiInfinite.eval_diag_contrib()
NumericalIntegratorClenCurSemiInfinite.eval_diag_deriv2_contrib()
NumericalIntegratorClenCurSemiInfinite.eval_diag_deriv_contrib()
NumericalIntegratorClenCurSemiInfinite.eval_diag_exact()
NumericalIntegratorClenCurSemiInfinite.fix_params()
NumericalIntegratorClenCurSemiInfinite.get_offset()
NumericalIntegratorClenCurSemiInfinite.get_quad_vals()
NumericalIntegratorClenCurSemiInfinite.kernel()
NumericalIntegratorClenCurSemiInfinite.kernel_adaptive()
NumericalIntegratorClenCurSemiInfinite.l2_scan()
NumericalIntegratorClenCurSemiInfinite.max_scan()
NumericalIntegratorClenCurSemiInfinite.npoints
NumericalIntegratorClenCurSemiInfinite.opt_quadrature_diag()
NumericalIntegratorClenCurSemiInfinite.test_diag_derivs()
NumericalIntegratorGaussianSemiInfinite
NumericalIntegratorGaussianSemiInfinite.npoints
NumericalIntegratorGaussianSemiInfinite.get_quad()
NumericalIntegratorGaussianSemiInfinite.eval_NI_approx()
NumericalIntegratorGaussianSemiInfinite.eval_contrib()
NumericalIntegratorGaussianSemiInfinite.eval_diag_NI_approx()
NumericalIntegratorGaussianSemiInfinite.eval_diag_NI_approx_deriv2()
NumericalIntegratorGaussianSemiInfinite.eval_diag_NI_approx_grad()
NumericalIntegratorGaussianSemiInfinite.eval_diag_contrib()
NumericalIntegratorGaussianSemiInfinite.eval_diag_deriv2_contrib()
NumericalIntegratorGaussianSemiInfinite.eval_diag_deriv_contrib()
NumericalIntegratorGaussianSemiInfinite.eval_diag_exact()
NumericalIntegratorGaussianSemiInfinite.fix_params()
NumericalIntegratorGaussianSemiInfinite.get_offset()
NumericalIntegratorGaussianSemiInfinite.get_quad_vals()
NumericalIntegratorGaussianSemiInfinite.kernel()
NumericalIntegratorGaussianSemiInfinite.kernel_adaptive()
NumericalIntegratorGaussianSemiInfinite.l2_scan()
NumericalIntegratorGaussianSemiInfinite.max_scan()
NumericalIntegratorGaussianSemiInfinite.opt_quadrature_diag()
NumericalIntegratorGaussianSemiInfinite.test_diag_derivs()
gen_ClenCur_quad_inf()
gen_ClenCur_quad_semiinf()
NICheckInf
NICheckInf.calculate_error()
NICheckInf.eval_NI_approx()
NICheckInf.eval_diag_NI_approx()
NICheckInf.eval_diag_NI_approx_deriv2()
NICheckInf.eval_diag_NI_approx_grad()
NICheckInf.eval_diag_contrib()
NICheckInf.eval_diag_deriv2_contrib()
NICheckInf.eval_diag_deriv_contrib()
NICheckInf.eval_diag_exact()
NICheckInf.fix_params()
NICheckInf.get_offset()
NICheckInf.get_quad()
NICheckInf.get_quad_vals()
NICheckInf.kernel()
NICheckInf.kernel_adaptive()
NICheckInf.l2_scan()
NICheckInf.max_scan()
NICheckInf.npoints
NICheckInf.opt_quadrature_diag()
NICheckInf.test_diag_derivs()
NICheckInf.eval_contrib()
- vayesta.rpa.rirpa.RIRPA
ssRIRPA
ssRIRPA.nocc
ssRIRPA.nvir
ssRIRPA.naux_eri
ssRIRPA.ov
ssRIRPA.ov_tot
ssRIRPA.mo_coeff
ssRIRPA.mo_coeff_occ
ssRIRPA.mo_coeff_vir
ssRIRPA.mo_energy
ssRIRPA.mo_energy_occ
ssRIRPA.mo_energy_vir
ssRIRPA.e_corr
ssRIRPA.e_tot
ssRIRPA.D
ssRIRPA.kernel_moms()
ssRIRPA.test_eta0_error()
ssRIRPA.kernel_trMPrt()
ssRIRPA.kernel_energy()
ssRIRPA.direct_AC_integration()
ssRIRPA.get_gap()
ssRIRPA.get_compressed_MP()
ssRIRPA.check_errors()
ssRIRPA.construct_RI_AB()
ssRIRPA.compress_low_rank()
ssRIRPA.get_apb_eri_ri()
ssRIRPA.get_ab_xc_ri()
ssRIRPA.get_3c_integrals()
ssRIRPA.test_spectral_rep()
construct_product_RI()
construct_inverse_RI()
compress_low_rank()
ssRIRRPA
- vayesta.rpa.rirpa.RIURPA
ssRIURPA
ssRIURPA.mo_occ
ssRIURPA.nmo
ssRIURPA.nocc
ssRIURPA.nvir
ssRIURPA.naux_eri
ssRIURPA.mo_coeff
ssRIURPA.mo_coeff_occ
ssRIURPA.mo_coeff_vir
ssRIURPA.mo_energy
ssRIURPA.mo_energy_occ
ssRIURPA.mo_energy_vir
ssRIURPA.ov
ssRIURPA.ov_tot
ssRIURPA.D
ssRIURPA.construct_RI_AB()
ssRIURPA.get_apb_eri_ri()
ssRIURPA.get_ab_xc_ri()
ssRIURPA.check_errors()
ssRIURPA.compress_low_rank()
ssRIURPA.direct_AC_integration()
ssRIURPA.e_corr
ssRIURPA.e_tot
ssRIURPA.get_3c_integrals()
ssRIURPA.get_compressed_MP()
ssRIURPA.get_gap()
ssRIURPA.kernel_energy()
ssRIURPA.kernel_moms()
ssRIURPA.kernel_trMPrt()
ssRIURPA.test_eta0_error()
ssRIURPA.test_spectral_rep()
- vayesta.rpa.rirpa.energy_NI
NIError
NITrRootMP
NITrRootMP.n_aux
NITrRootMP.get_F()
NITrRootMP.get_Q()
NITrRootMP.diagmat1
NITrRootMP.diagmat2
NITrRootMP.eval_diag_contrib()
NITrRootMP.calculate_error()
NITrRootMP.eval_NI_approx()
NITrRootMP.eval_diag_NI_approx()
NITrRootMP.eval_diag_NI_approx_deriv2()
NITrRootMP.eval_diag_NI_approx_grad()
NITrRootMP.eval_diag_deriv_contrib()
NITrRootMP.fix_params()
NITrRootMP.get_offset()
NITrRootMP.get_quad()
NITrRootMP.get_quad_vals()
NITrRootMP.kernel()
NITrRootMP.kernel_adaptive()
NITrRootMP.l2_scan()
NITrRootMP.max_scan()
NITrRootMP.npoints
NITrRootMP.opt_quadrature_diag()
NITrRootMP.test_diag_derivs()
NITrRootMP.eval_diag_deriv2_contrib()
NITrRootMP.eval_diag_exact()
NITrRootMP.eval_contrib()
- vayesta.rpa.rirpa.momzero_NI
NIMomZero
NIMomZero.n_aux
NIMomZero.get_F()
NIMomZero.get_Q()
NIMomZero.diagmat1
NIMomZero.diagmat2
NIMomZero.calculate_error()
NIMomZero.eval_NI_approx()
NIMomZero.eval_contrib()
NIMomZero.eval_diag_NI_approx()
NIMomZero.eval_diag_NI_approx_deriv2()
NIMomZero.eval_diag_NI_approx_grad()
NIMomZero.eval_diag_contrib()
NIMomZero.eval_diag_deriv2_contrib()
NIMomZero.eval_diag_deriv_contrib()
NIMomZero.eval_diag_exact()
NIMomZero.fix_params()
NIMomZero.get_offset()
NIMomZero.get_quad()
NIMomZero.get_quad_vals()
NIMomZero.kernel()
NIMomZero.kernel_adaptive()
NIMomZero.l2_scan()
NIMomZero.max_scan()
NIMomZero.npoints
NIMomZero.opt_quadrature_diag()
NIMomZero.test_diag_derivs()
MomzeroDeductNone
MomzeroDeductNone.diagmat1
MomzeroDeductNone.eval_diag_contrib()
MomzeroDeductNone.eval_diag_deriv_contrib()
MomzeroDeductNone.eval_diag_deriv2_contrib()
MomzeroDeductNone.eval_diag_exact()
MomzeroDeductNone.eval_contrib()
MomzeroDeductNone.calculate_error()
MomzeroDeductNone.diagmat2
MomzeroDeductNone.eval_NI_approx()
MomzeroDeductNone.eval_diag_NI_approx()
MomzeroDeductNone.eval_diag_NI_approx_deriv2()
MomzeroDeductNone.eval_diag_NI_approx_grad()
MomzeroDeductNone.fix_params()
MomzeroDeductNone.get_F()
MomzeroDeductNone.get_Q()
MomzeroDeductNone.get_offset()
MomzeroDeductNone.get_quad()
MomzeroDeductNone.get_quad_vals()
MomzeroDeductNone.kernel()
MomzeroDeductNone.kernel_adaptive()
MomzeroDeductNone.l2_scan()
MomzeroDeductNone.max_scan()
MomzeroDeductNone.n_aux
MomzeroDeductNone.npoints
MomzeroDeductNone.opt_quadrature_diag()
MomzeroDeductNone.test_diag_derivs()
MomzeroDeductD
MomzeroDeductD.diagmat2
MomzeroDeductD.eval_contrib()
MomzeroDeductD.calculate_error()
MomzeroDeductD.diagmat1
MomzeroDeductD.eval_NI_approx()
MomzeroDeductD.eval_diag_NI_approx()
MomzeroDeductD.eval_diag_NI_approx_deriv2()
MomzeroDeductD.eval_diag_NI_approx_grad()
MomzeroDeductD.eval_diag_contrib()
MomzeroDeductD.eval_diag_deriv2_contrib()
MomzeroDeductD.eval_diag_deriv_contrib()
MomzeroDeductD.eval_diag_exact()
MomzeroDeductD.fix_params()
MomzeroDeductD.get_F()
MomzeroDeductD.get_Q()
MomzeroDeductD.get_offset()
MomzeroDeductD.get_quad()
MomzeroDeductD.get_quad_vals()
MomzeroDeductD.kernel()
MomzeroDeductD.kernel_adaptive()
MomzeroDeductD.l2_scan()
MomzeroDeductD.max_scan()
MomzeroDeductD.n_aux
MomzeroDeductD.npoints
MomzeroDeductD.opt_quadrature_diag()
MomzeroDeductD.test_diag_derivs()
MomzeroDeductHigherOrder
MomzeroDeductHigherOrder.eval_diag_contrib()
MomzeroDeductHigherOrder.eval_diag_deriv_contrib()
MomzeroDeductHigherOrder.eval_diag_deriv2_contrib()
MomzeroDeductHigherOrder.eval_diag_exact()
MomzeroDeductHigherOrder.eval_contrib()
MomzeroDeductHigherOrder.calculate_error()
MomzeroDeductHigherOrder.diagmat1
MomzeroDeductHigherOrder.diagmat2
MomzeroDeductHigherOrder.eval_NI_approx()
MomzeroDeductHigherOrder.eval_diag_NI_approx()
MomzeroDeductHigherOrder.eval_diag_NI_approx_deriv2()
MomzeroDeductHigherOrder.eval_diag_NI_approx_grad()
MomzeroDeductHigherOrder.fix_params()
MomzeroDeductHigherOrder.get_F()
MomzeroDeductHigherOrder.get_Q()
MomzeroDeductHigherOrder.get_offset()
MomzeroDeductHigherOrder.get_quad()
MomzeroDeductHigherOrder.get_quad_vals()
MomzeroDeductHigherOrder.kernel()
MomzeroDeductHigherOrder.kernel_adaptive()
MomzeroDeductHigherOrder.l2_scan()
MomzeroDeductHigherOrder.max_scan()
MomzeroDeductHigherOrder.n_aux
MomzeroDeductHigherOrder.npoints
MomzeroDeductHigherOrder.opt_quadrature_diag()
MomzeroDeductHigherOrder.test_diag_derivs()
BaseMomzeroOffset
BaseMomzeroOffset.get_offset()
BaseMomzeroOffset.eval_contrib()
BaseMomzeroOffset.eval_diag_contrib()
BaseMomzeroOffset.eval_diag_deriv_contrib()
BaseMomzeroOffset.eval_diag_deriv2_contrib()
BaseMomzeroOffset.eval_diag_exact()
BaseMomzeroOffset.eval_NI_approx()
BaseMomzeroOffset.eval_diag_NI_approx()
BaseMomzeroOffset.eval_diag_NI_approx_deriv2()
BaseMomzeroOffset.eval_diag_NI_approx_grad()
BaseMomzeroOffset.fix_params()
BaseMomzeroOffset.get_quad()
BaseMomzeroOffset.get_quad_vals()
BaseMomzeroOffset.kernel()
BaseMomzeroOffset.kernel_adaptive()
BaseMomzeroOffset.l2_scan()
BaseMomzeroOffset.max_scan()
BaseMomzeroOffset.npoints
BaseMomzeroOffset.opt_quadrature_diag()
BaseMomzeroOffset.test_diag_derivs()
MomzeroOffsetCalcGaussLag
MomzeroOffsetCalcGaussLag.eval_NI_approx()
MomzeroOffsetCalcGaussLag.eval_contrib()
MomzeroOffsetCalcGaussLag.eval_diag_NI_approx()
MomzeroOffsetCalcGaussLag.eval_diag_NI_approx_deriv2()
MomzeroOffsetCalcGaussLag.eval_diag_NI_approx_grad()
MomzeroOffsetCalcGaussLag.eval_diag_contrib()
MomzeroOffsetCalcGaussLag.eval_diag_deriv2_contrib()
MomzeroOffsetCalcGaussLag.eval_diag_deriv_contrib()
MomzeroOffsetCalcGaussLag.eval_diag_exact()
MomzeroOffsetCalcGaussLag.fix_params()
MomzeroOffsetCalcGaussLag.get_offset()
MomzeroOffsetCalcGaussLag.get_quad()
MomzeroOffsetCalcGaussLag.get_quad_vals()
MomzeroOffsetCalcGaussLag.kernel()
MomzeroOffsetCalcGaussLag.kernel_adaptive()
MomzeroOffsetCalcGaussLag.l2_scan()
MomzeroOffsetCalcGaussLag.max_scan()
MomzeroOffsetCalcGaussLag.npoints
MomzeroOffsetCalcGaussLag.opt_quadrature_diag()
MomzeroOffsetCalcGaussLag.test_diag_derivs()
MomzeroOffsetCalcCC
MomzeroOffsetCalcCC.calculate_error()
MomzeroOffsetCalcCC.eval_NI_approx()
MomzeroOffsetCalcCC.eval_contrib()
MomzeroOffsetCalcCC.eval_diag_NI_approx()
MomzeroOffsetCalcCC.eval_diag_NI_approx_deriv2()
MomzeroOffsetCalcCC.eval_diag_NI_approx_grad()
MomzeroOffsetCalcCC.eval_diag_contrib()
MomzeroOffsetCalcCC.eval_diag_deriv2_contrib()
MomzeroOffsetCalcCC.eval_diag_deriv_contrib()
MomzeroOffsetCalcCC.eval_diag_exact()
MomzeroOffsetCalcCC.fix_params()
MomzeroOffsetCalcCC.get_offset()
MomzeroOffsetCalcCC.get_quad()
MomzeroOffsetCalcCC.get_quad_vals()
MomzeroOffsetCalcCC.kernel()
MomzeroOffsetCalcCC.kernel_adaptive()
MomzeroOffsetCalcCC.l2_scan()
MomzeroOffsetCalcCC.max_scan()
MomzeroOffsetCalcCC.npoints
MomzeroOffsetCalcCC.opt_quadrature_diag()
MomzeroOffsetCalcCC.test_diag_derivs()
diag_sqrt_contrib()
diag_sqrt_grad()
diag_sqrt_deriv2()
- Module contents
Submodules¶
vayesta.rpa.rpa¶
Straightforward N^6 implementation for RPA in a finite basis set with arbitrary interaction kernel, based upon the standard Hermitian reformulation used in TDHF approaches. Note that we only use the spin-block formulation of all matrices, rather than full spin-adaptation, which means our final diagonalisation is 2^3=8 times more expensive than hypothetically possible. However, this code is only for comparison.
- class vayesta.rpa.rpa.RPA(mf, log=None)[source]¶
Bases:
object
Approach based on equations expressed succinctly in the appendix of Furche, F. (2001). PRB, 64(19), 195120. https://doi.org/10.1103/PhysRevB.64.195120 WARNING: Should only be used with canonical mean-field orbital coefficients in mf.mo_coeff and RHF.
- property nocc¶
- property nvir¶
- property ov¶
- property e_corr¶
- property e_tot¶
- kernel(xc_kernel='rpax')[source]¶
Solve for RPA response; solve same-spin (ss) and spin-flip (sf) separately. If doing dRPA spin-flip is trivial, so for large calculations use dRPA specific
- get_interaction_kernel(xc_kernel='rpax', tda=False)[source]¶
Construct the required components of the interaction kernel, separated into same-spin and spin-flip components, as well as spin contributions for A+B and A-B. The results is a length-4 tuple, giving the spin components of respectively
(ss K_(A+B), ss K_(A-B), sf K_(A+B), sf K_(A-B)).
In RHF both contributions both only have two distinct spin components, so there are a total of 8 distinct spatial kernels for a general interaction. For spin contributions we use the orderings
-(aaaa, aabb) for ss contributions. -(abab, abba) for st contributions (ie, whether the particle states have the
same spin in both pairs or not). Sorry for clunky description…
If TDA is specified all appropriate couplings will be zeroed.
- property mo_coeff¶
- property nao¶
vayesta.rpa.ssrpa¶
Straightforward N^6 implementation for dRPA in a basis set, based upon the standard Hermitian reformulation used in TDHF approaches.
- class vayesta.rpa.ssrpa.ssRPA(mf, log=None)[source]¶
Bases:
object
Approach based on equations expressed succinctly in the appendix of Furche, F. (2001). PRB, 64(19), 195120. https://doi.org/10.1103/PhysRevB.64.195120 WARNING: Should only be used with canonical mean-field orbital coefficients in mf.mo_coeff and RHF.
- property nocc¶
- property nvir¶
- property ov¶
- property ova¶
- property ovb¶
- property mo_coeff_occ¶
Occupied MO coefficients.
- property mo_coeff_vir¶
Virtual MO coefficients.
- property e_corr¶
- property e_tot¶
- kernel(xc_kernel=None, alpha=1.0)[source]¶
Solve same-spin component of dRPA response. At level of dRPA this is the only contribution to correlation energy; introduction of exchange will lead to spin-flip contributions.
- property mo_coeff¶
- property nao¶
vayesta.rpa.ssurpa¶
- class vayesta.rpa.ssurpa.ssURPA(mf, log=None)[source]¶
Bases:
ssRPA
- property norb¶
- property nocc¶
- property nvir¶
- property ova¶
- property ovb¶
- property mo_coeff_occ¶
Occupied MO coefficients.
- property mo_coeff_vir¶
Virtual MO coefficients.
- calc_energy_correction(xc_kernel, version=3)¶
- property e_corr¶
- property e_tot¶
- gen_moms(max_mom, xc_kernel=None)¶
- get_xc_contribs(xc_kernel, c_o, c_v, alpha=1.0)¶
- kernel(xc_kernel=None, alpha=1.0)¶
Solve same-spin component of dRPA response. At level of dRPA this is the only contribution to correlation energy; introduction of exchange will lead to spin-flip contributions.
- property mo_coeff¶
- property nao¶
- property ov¶
Module contents¶
Random Phase Approximation (RPA) Author: Charles Scott email: cjcargillscott@gmail.com