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.. | ||
ASSUMPTIONS.rst | ||
epstein_nesbet.irp.f | ||
Makefile | ||
Moller_plesset.irp.f | ||
NEEDED_MODULES | ||
perturbation_template.f | ||
perturbation.irp.f | ||
README.rst | ||
selection.irp.f |
=================== Perturbation Module =================== All subroutines in `*.irp.f` starting with ``pt2_`` in the current directory are perturbation computed using the routine ``i_H_psi``. Other cases are not allowed. The arguments of the ``pt2_`` are always: subroutine pt2_...( & psi_ref, & psi_ref_coefs, & E_refs, & det_pert, & c_pert, & e_2_pert, & H_pert_diag, & Nint, & ndet, & n_st ) integer, intent(in) :: Nint,ndet,n_st integer(bit_kind), intent(in) :: psi_ref(Nint,2,ndet) double precision , intent(in) :: psi_ref_coefs(ndet,n_st) double precision , intent(in) :: E_refs(n_st) integer(bit_kind), intent(in) :: det_pert(Nint,2) double precision , intent(out) :: c_pert(n_st),e_2_pert(n_st),H_pert_diag psi_ref bitstring of the determinants present in the various n_st states psi_ref_coefs coefficients of the determinants on the various n_st states E_refs Energy of the various n_st states det_pert Perturber determinant c_pert Pertrubative coefficients for the various states e_2_pert Perturbative energetic contribution for the various states H_pert_diag Diagonal H matrix element of the perturber Nint Should be equal to N_int Ndet Number of determinants `i` in Psi on which we apply <det_pert|Hi> N_st Number of states Assumptions =========== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. * This is not allowed: subroutine & pt2_.... Documentation ============= .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. `pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/Moller_plesset.irp.f#L1>`_ compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution .br for the various n_st states. .br c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies) .br e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies) .br `pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L1>`_ compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution .br for the various N_st states. .br c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> ) .br e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> ) .br `pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L40>`_ compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution .br for the various N_st states. .br e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 ) .br c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert> .br `fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L1>`_ Fill the H_apply buffer with determiants for the selection `remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L81>`_ Remove determinants with small contributions. N_states is assumed to be provided. `selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L68>`_ Threshold to select determinants. Set by selection routines. `selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L70>`_ Threshold to select determinants. Set by selection routines. `selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L69>`_ Threshold to select determinants. Set by selection routines. Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_ * `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_ * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_ * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_ * `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_ * `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_ * `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_ * `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_ * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_