mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-19 19:52:15 +02:00
Merge eos:/users/p0510/caffarel/quantum_package
This commit is contained in:
commit
e8d5738b76
|
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@ -32,11 +32,11 @@ Documentation
|
|||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L102>`_
|
||||
`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L107>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L103>`_
|
||||
`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L108>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
|
|
@ -62,23 +62,23 @@ Documentation
|
|||
Diagonal Fock matrix in the MO basis
|
||||
|
||||
|
||||
`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L83>`_
|
||||
`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L88>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L254>`_
|
||||
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L272>`_
|
||||
Fock matrix on the MO basis
|
||||
|
||||
|
||||
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L312>`_
|
||||
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L330>`_
|
||||
Fock matrix in AO basis set
|
||||
|
||||
|
||||
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L84>`_
|
||||
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L89>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L274>`_
|
||||
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L292>`_
|
||||
Fock matrix on the MO basis
|
||||
|
||||
|
||||
|
|
@ -114,7 +114,7 @@ Documentation
|
|||
.br
|
||||
|
||||
|
||||
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L355>`_
|
||||
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L375>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
|
@ -134,7 +134,7 @@ Documentation
|
|||
S^-1 Beta density matrix in the AO basis x S^-1
|
||||
|
||||
|
||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L293>`_
|
||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L311>`_
|
||||
Hartree-Fock energy
|
||||
|
||||
|
||||
|
|
@ -142,7 +142,11 @@ Documentation
|
|||
Build the MOs using the extended Huckel model
|
||||
|
||||
|
||||
`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L28>`_
|
||||
`level_shift <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L28>`_
|
||||
Energy shift on the virtual MOs to improve SCF convergence
|
||||
|
||||
|
||||
`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L50>`_
|
||||
Initial MO guess. Can be [ Huckel | HCore ]
|
||||
|
||||
|
||||
|
|
@ -161,6 +165,6 @@ Documentation
|
|||
optional: mo_basis.mo_coef
|
||||
|
||||
|
||||
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L46>`_
|
||||
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L68>`_
|
||||
Threshold on the convergence of the Hartree Fock energy
|
||||
|
||||
|
|
|
|||
|
|
@ -90,10 +90,6 @@ Documentation
|
|||
N_states lowest eigenvalues of the dressed CI matrix
|
||||
|
||||
|
||||
`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L17>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L59>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
|
|
@ -206,7 +202,7 @@ Documentation
|
|||
Find A.C = B
|
||||
|
||||
|
||||
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L266>`_
|
||||
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L245>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
|
@ -232,19 +228,19 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`gen_det_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L258>`_
|
||||
`gen_det_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L237>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`gen_det_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L256>`_
|
||||
`gen_det_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L235>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`gen_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L255>`_
|
||||
`gen_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L234>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`gen_det_version <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L257>`_
|
||||
`gen_det_version <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L236>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
|
@ -312,7 +308,7 @@ h_apply_mrcc_monoexc
|
|||
Dressed H with Delta_ij
|
||||
|
||||
|
||||
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L374>`_
|
||||
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L367>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
|
|
|
|||
|
|
@ -239,7 +239,7 @@ perturb_buffer_moller_plesset
|
|||
.br
|
||||
|
||||
|
||||
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/epstein_nesbet.irp.f#L1>`_
|
||||
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L3>`_
|
||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various N_st states.
|
||||
|
|
@ -250,7 +250,7 @@ perturb_buffer_moller_plesset
|
|||
.br
|
||||
|
||||
|
||||
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/epstein_nesbet.irp.f#L45>`_
|
||||
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L59>`_
|
||||
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||
.br
|
||||
for the various N_st states.
|
||||
|
|
@ -261,7 +261,7 @@ perturb_buffer_moller_plesset
|
|||
.br
|
||||
|
||||
|
||||
`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_sc2.irp.f#L186>`_
|
||||
`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L353>`_
|
||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various N_st states, but with the CISD_SC2 energies and coefficients
|
||||
|
|
@ -272,7 +272,7 @@ perturb_buffer_moller_plesset
|
|||
.br
|
||||
|
||||
|
||||
`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_sc2.irp.f#L87>`_
|
||||
`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L275>`_
|
||||
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various N_st states,
|
||||
|
|
@ -296,7 +296,7 @@ perturb_buffer_moller_plesset
|
|||
H_pert_diag = <HF|H|det_pert> c_pert
|
||||
|
||||
|
||||
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_sc2.irp.f#L2>`_
|
||||
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L181>`_
|
||||
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various N_st states,
|
||||
|
|
@ -336,7 +336,7 @@ perturb_buffer_moller_plesset
|
|||
than pt2_max in absolute value
|
||||
|
||||
|
||||
`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/Moller_plesset.irp.f#L1>`_
|
||||
`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L120>`_
|
||||
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various n_st states.
|
||||
|
|
@ -352,7 +352,7 @@ perturb_buffer_moller_plesset
|
|||
provided.
|
||||
|
||||
|
||||
`repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_sc2.irp.f#L156>`_
|
||||
`repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_sc2.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -15,19 +15,19 @@ Documentation
|
|||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1110>`_
|
||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1398>`_
|
||||
Needed for diag_H_mat_elem
|
||||
|
||||
|
||||
`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L451>`_
|
||||
`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L452>`_
|
||||
Max and min values of the coefficients
|
||||
|
||||
|
||||
`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L452>`_
|
||||
`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L453>`_
|
||||
Max and min values of the coefficients
|
||||
|
||||
|
||||
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1155>`_
|
||||
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1444>`_
|
||||
Needed for diag_H_mat_elem
|
||||
|
||||
|
||||
|
|
@ -39,6 +39,21 @@ Documentation
|
|||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
|
||||
`bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L352>`_
|
||||
Gives the inidices(+1) of the bits set to 1 in the bit string
|
||||
For alpha/beta determinants
|
||||
|
||||
|
||||
`bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L390>`_
|
||||
Gives the inidices(+1) of the bits set to 1 in the bit string
|
||||
For alpha/beta determinants
|
||||
|
||||
|
||||
`build_fock_tmp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/Fock_diag.irp.f#L1>`_
|
||||
Build the diagonal of the Fock matrix corresponding to a generator
|
||||
determinant. F_00 is <i|H|i> = E0.
|
||||
|
||||
|
||||
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L37>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
|
@ -100,29 +115,37 @@ Documentation
|
|||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L157>`_
|
||||
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L192>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L255>`_
|
||||
`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L290>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L103>`_
|
||||
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L112>`_
|
||||
Copies the H_apply buffer to psi_coef.
|
||||
After calling this subroutine, N_det, psi_det and psi_coef need to be touched
|
||||
|
||||
|
||||
`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L840>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L887>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`create_wf_of_psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L445>`_
|
||||
Generate a wave function containing all possible products
|
||||
of alpha and beta determinants
|
||||
|
||||
|
||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L565>`_
|
||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L604>`_
|
||||
True if the Davidson algorithm is converged
|
||||
|
||||
|
||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L555>`_
|
||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L596>`_
|
||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||
|
||||
|
||||
|
|
@ -145,7 +168,7 @@ Documentation
|
|||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L241>`_
|
||||
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L288>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
|
|
@ -174,10 +197,6 @@ Documentation
|
|||
Max number of Davidson sizes
|
||||
|
||||
|
||||
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L556>`_
|
||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||
|
||||
|
||||
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L76>`_
|
||||
Decodes the exc arrays returned by get_excitation.
|
||||
h1,h2 : Holes
|
||||
|
|
@ -206,7 +225,7 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L226>`_
|
||||
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
|
||||
det_occ
|
||||
|
||||
|
||||
|
|
@ -222,10 +241,15 @@ Documentation
|
|||
Diagonalization algorithm (Davidson or Lapack)
|
||||
|
||||
|
||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1048>`_
|
||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1336>`_
|
||||
Computes <i|H|i>
|
||||
|
||||
|
||||
`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1267>`_
|
||||
Computes <i|H|i> when i is at most a double excitation from
|
||||
a reference.
|
||||
|
||||
|
||||
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L105>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
|
@ -262,11 +286,11 @@ Documentation
|
|||
Expected value of S2 : S*(S+1)
|
||||
|
||||
|
||||
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L258>`_
|
||||
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L266>`_
|
||||
Fill the H_apply buffer with determiants for CISD
|
||||
|
||||
|
||||
`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L423>`_
|
||||
`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L424>`_
|
||||
Returns a determinant with only the 3 highest electrons
|
||||
|
||||
|
||||
|
|
@ -282,17 +306,7 @@ Documentation
|
|||
idx(0) is the number of determinants that interact with key1
|
||||
|
||||
|
||||
`filter_connected_davidson_warp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L102>`_
|
||||
Filters out the determinants that are not connected by H
|
||||
returns the array idx which contains the index of the
|
||||
determinants in the array key1 that interact
|
||||
via the H operator with key2.
|
||||
.br
|
||||
idx(0) is the number of determinants that interact with key1
|
||||
key1 should come from psi_det_sorted_ab.
|
||||
|
||||
|
||||
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L390>`_
|
||||
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L101>`_
|
||||
returns the array idx which contains the index of the
|
||||
.br
|
||||
determinants in the array key1 that interact
|
||||
|
|
@ -302,7 +316,7 @@ Documentation
|
|||
idx(0) is the number of determinants that interact with key1
|
||||
|
||||
|
||||
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L489>`_
|
||||
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L205>`_
|
||||
standard filter_connected_i_H_psi but returns in addition
|
||||
.br
|
||||
the array of the index of the non connected determinants to key1
|
||||
|
|
@ -314,7 +328,11 @@ Documentation
|
|||
to repeat the excitations
|
||||
|
||||
|
||||
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L500>`_
|
||||
`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_lowest_state.irp.f#L1>`_
|
||||
Select all the determinants with the lowest energy as a starting point.
|
||||
|
||||
|
||||
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L503>`_
|
||||
Create a wave function from all possible alpha x beta determinants
|
||||
|
||||
|
||||
|
|
@ -330,7 +348,7 @@ Documentation
|
|||
Returns the excitation degree between two determinants
|
||||
|
||||
|
||||
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L953>`_
|
||||
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1172>`_
|
||||
Applies get_excitation_degree to an array of determinants
|
||||
|
||||
|
||||
|
|
@ -350,7 +368,7 @@ Documentation
|
|||
Returns the excitation operator between two singly excited determinants and the phase
|
||||
|
||||
|
||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1203>`_
|
||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1490>`_
|
||||
Returns a list of occupation numbers from a bitstring
|
||||
|
||||
|
||||
|
|
@ -384,7 +402,7 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1219>`_
|
||||
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1506>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
|
|
@ -392,23 +410,35 @@ Documentation
|
|||
H_jj : array of <j|H|j>
|
||||
|
||||
|
||||
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L356>`_
|
||||
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L430>`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
|
||||
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L492>`_
|
||||
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L566>`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
|
||||
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L628>`_
|
||||
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L702>`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
|
||||
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L767>`_
|
||||
<key|H|psi> for the various Nstates
|
||||
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L940>`_
|
||||
Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
|
||||
.br
|
||||
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
||||
is connected.
|
||||
The i_H_psi_minilist is much faster but requires to build the
|
||||
minilists
|
||||
|
||||
|
||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L850>`_
|
||||
`i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L982>`_
|
||||
Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
|
||||
.br
|
||||
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
||||
is connected. The |J> are searched in short pre-computed lists.
|
||||
|
||||
|
||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1069>`_
|
||||
<key|H|psi> for the various Nstate
|
||||
.br
|
||||
returns in addition
|
||||
|
|
@ -422,7 +452,7 @@ Documentation
|
|||
to repeat the excitations
|
||||
|
||||
|
||||
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L897>`_
|
||||
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1116>`_
|
||||
<key|H|psi> for the various Nstate
|
||||
.br
|
||||
returns in addition
|
||||
|
|
@ -436,7 +466,7 @@ Documentation
|
|||
to repeat the excitations
|
||||
|
||||
|
||||
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L803>`_
|
||||
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1022>`_
|
||||
<key|H|psi> for the various Nstates
|
||||
|
||||
|
||||
|
|
@ -451,7 +481,7 @@ Documentation
|
|||
idx_non_cas gives the indice of the determinant in psi_det.
|
||||
|
||||
|
||||
`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L388>`_
|
||||
`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L389>`_
|
||||
Returns an integer*8 as :
|
||||
.br
|
||||
|_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
|
||||
|
|
@ -463,6 +493,10 @@ Documentation
|
|||
.br
|
||||
|
||||
|
||||
`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L158>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L36>`_
|
||||
True if the determinant ``det`` is in the wave function
|
||||
|
||||
|
|
@ -475,7 +509,7 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L32>`_
|
||||
`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L33>`_
|
||||
Maximum degree of excitation in the wf
|
||||
|
||||
|
||||
|
|
@ -508,7 +542,7 @@ Documentation
|
|||
Maximum number of determinants diagonalized by Jacobi
|
||||
|
||||
|
||||
`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L292>`_
|
||||
`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L314>`_
|
||||
Max number of determinants in the wave function when you select for a given property
|
||||
|
||||
|
||||
|
|
@ -556,7 +590,7 @@ Documentation
|
|||
Number of possible determinants for a given occ_pattern
|
||||
|
||||
|
||||
`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L164>`_
|
||||
`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L162>`_
|
||||
One-body density matrix
|
||||
|
||||
|
||||
|
|
@ -568,15 +602,15 @@ Documentation
|
|||
Alpha and beta one-body density matrix for each state
|
||||
|
||||
|
||||
`one_body_single_double_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L80>`_
|
||||
`one_body_single_double_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L79>`_
|
||||
Alpha and beta one-body density matrix for each state
|
||||
|
||||
|
||||
`one_body_single_double_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L81>`_
|
||||
`one_body_single_double_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L80>`_
|
||||
Alpha and beta one-body density matrix for each state
|
||||
|
||||
|
||||
`one_body_spin_density_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L172>`_
|
||||
`one_body_spin_density_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L170>`_
|
||||
rho(alpha) - rho(beta)
|
||||
|
||||
|
||||
|
|
@ -584,15 +618,11 @@ Documentation
|
|||
If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
|
||||
|
||||
|
||||
`pouet <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/program_initial_determinants.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L273>`_
|
||||
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L274>`_
|
||||
Contribution of determinants to the state-averaged density
|
||||
|
||||
|
||||
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L303>`_
|
||||
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L304>`_
|
||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||
|
||||
|
||||
|
|
@ -644,7 +674,7 @@ Documentation
|
|||
function.
|
||||
|
||||
|
||||
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L227>`_
|
||||
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L228>`_
|
||||
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
|
||||
is empty
|
||||
|
||||
|
|
@ -653,33 +683,33 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L449>`_
|
||||
`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L450>`_
|
||||
Max and min values of the coefficients
|
||||
|
||||
|
||||
`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L450>`_
|
||||
`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L451>`_
|
||||
Max and min values of the coefficients
|
||||
|
||||
|
||||
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_
|
||||
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L303>`_
|
||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||
|
||||
|
||||
`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L468>`_
|
||||
`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L469>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
|
||||
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L333>`_
|
||||
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L334>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
They are sorted by determinants interpreted as integers. Useful
|
||||
to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
||||
|
||||
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L65>`_
|
||||
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L66>`_
|
||||
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
|
||||
is empty
|
||||
|
||||
|
|
@ -700,29 +730,29 @@ Documentation
|
|||
Unique beta determinants
|
||||
|
||||
|
||||
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L47>`_
|
||||
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L48>`_
|
||||
Size of the psi_det/psi_coef arrays
|
||||
|
||||
|
||||
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L301>`_
|
||||
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_
|
||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||
|
||||
|
||||
`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L467>`_
|
||||
`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L468>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
|
||||
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L332>`_
|
||||
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L333>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
They are sorted by determinants interpreted as integers. Useful
|
||||
to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
||||
|
||||
`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L469>`_
|
||||
`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L470>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
|
|
@ -761,7 +791,7 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L598>`_
|
||||
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L599>`_
|
||||
Reads the determinants from the EZFIO file
|
||||
|
||||
|
||||
|
|
@ -777,20 +807,16 @@ Documentation
|
|||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
|
||||
`remove_duplicates_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L190>`_
|
||||
`remove_duplicates_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L198>`_
|
||||
Removes duplicate determinants in the wave function.
|
||||
|
||||
|
||||
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L48>`_
|
||||
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L57>`_
|
||||
Resizes the H_apply buffer of proc iproc. The buffer lock should
|
||||
be set before calling this function.
|
||||
|
||||
|
||||
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/program_initial_determinants.irp.f#L7>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
|
||||
`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L270>`_
|
||||
Force the wave function to be an eigenfunction of S^2
|
||||
|
||||
|
||||
|
|
@ -810,31 +836,31 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L196>`_
|
||||
`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L194>`_
|
||||
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
||||
|
||||
|
||||
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L645>`_
|
||||
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L646>`_
|
||||
Save the wave function into the EZFIO file
|
||||
|
||||
|
||||
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L664>`_
|
||||
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L665>`_
|
||||
Save the wave function into the EZFIO file
|
||||
|
||||
|
||||
`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L752>`_
|
||||
`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L753>`_
|
||||
Save the wave function into the EZFIO file
|
||||
|
||||
|
||||
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L655>`_
|
||||
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L656>`_
|
||||
Save the wave function into the EZFIO file
|
||||
|
||||
|
||||
`set_bite_to_integer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L38>`_
|
||||
`set_bit_to_integer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L38>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L180>`_
|
||||
`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L178>`_
|
||||
Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
||||
|
||||
|
||||
|
|
@ -844,26 +870,26 @@ Documentation
|
|||
for a given couple of hole/particle excitations i.
|
||||
|
||||
|
||||
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L197>`_
|
||||
Undocumented
|
||||
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L234>`_
|
||||
Uncodumented : TODO
|
||||
|
||||
|
||||
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L145>`_
|
||||
Undocumented
|
||||
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L164>`_
|
||||
Uncodumented : TODO
|
||||
|
||||
|
||||
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L124>`_
|
||||
Undocumented
|
||||
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L135>`_
|
||||
Uncodumented : TODO
|
||||
|
||||
|
||||
`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L489>`_
|
||||
`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L490>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
|
||||
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L346>`_
|
||||
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L347>`_
|
||||
Determinants are sorted are sorted according to their det_search_key.
|
||||
Useful to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
|
@ -873,12 +899,12 @@ Documentation
|
|||
Return an integer*8 corresponding to a determinant index for searching
|
||||
|
||||
|
||||
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L207>`_
|
||||
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L205>`_
|
||||
Weights in the state-average calculation of the density matrix
|
||||
|
||||
|
||||
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L91>`_
|
||||
Undocumented
|
||||
Uncodumented : TODO
|
||||
|
||||
|
||||
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
|
||||
|
|
@ -889,7 +915,11 @@ Documentation
|
|||
convergence of the correlation energy of SC2 iterations
|
||||
|
||||
|
||||
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L270>`_
|
||||
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L204>`_
|
||||
Thresholds of Davidson's algorithm
|
||||
|
||||
|
||||
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L292>`_
|
||||
Thresholds on generators (fraction of the norm)
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -203,34 +203,10 @@ output_bitmask
|
|||
Output file for Bitmask
|
||||
|
||||
|
||||
output_cas_sd
|
||||
Output file for CAS_SD
|
||||
|
||||
|
||||
output_cid
|
||||
Output file for CID
|
||||
|
||||
|
||||
output_cisd
|
||||
Output file for CISD
|
||||
|
||||
|
||||
output_cisd_sc2_selected
|
||||
Output file for CISD_SC2_selected
|
||||
|
||||
|
||||
output_cisd_selected
|
||||
Output file for CISD_selected
|
||||
|
||||
|
||||
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
|
||||
output_ddci_selected
|
||||
Output file for DDCI_selected
|
||||
|
||||
|
||||
output_determinants
|
||||
Output file for Determinants
|
||||
|
||||
|
|
@ -243,18 +219,10 @@ output_ezfio_files
|
|||
Output file for Ezfio_files
|
||||
|
||||
|
||||
output_fcidump
|
||||
Output file for FCIdump
|
||||
|
||||
|
||||
output_full_ci
|
||||
Output file for Full_CI
|
||||
|
||||
|
||||
output_generators_cas
|
||||
Output file for Generators_CAS
|
||||
|
||||
|
||||
output_generators_full
|
||||
Output file for Generators_full
|
||||
|
||||
|
|
@ -271,10 +239,6 @@ output_integrals_monoelec
|
|||
Output file for Integrals_Monoelec
|
||||
|
||||
|
||||
output_loc_cele
|
||||
Output file for loc_cele
|
||||
|
||||
|
||||
output_mo_basis
|
||||
Output file for MO_Basis
|
||||
|
||||
|
|
@ -283,14 +247,6 @@ output_moguess
|
|||
Output file for MOGuess
|
||||
|
||||
|
||||
output_molden
|
||||
Output file for Molden
|
||||
|
||||
|
||||
output_mp2
|
||||
Output file for MP2
|
||||
|
||||
|
||||
output_mrcc_cassd
|
||||
Output file for MRCC_CASSD
|
||||
|
||||
|
|
@ -323,18 +279,10 @@ output_psiref_utils
|
|||
Output file for Psiref_Utils
|
||||
|
||||
|
||||
output_qmcchem
|
||||
Output file for QmcChem
|
||||
|
||||
|
||||
output_selectors_full
|
||||
Output file for Selectors_full
|
||||
|
||||
|
||||
output_singlerefmethod
|
||||
Output file for SingleRefMethod
|
||||
|
||||
|
||||
output_utils
|
||||
Output file for Utils
|
||||
|
||||
|
|
|
|||
32
src/Integrals_Bielec/.gitignore
vendored
32
src/Integrals_Bielec/.gitignore
vendored
|
|
@ -1,20 +1,20 @@
|
|||
# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
|
||||
IRPF90_temp
|
||||
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||
.ninja_deps
|
||||
.ninja_log
|
||||
AO_Basis
|
||||
Bitmask
|
||||
Electrons
|
||||
Ezfio_files
|
||||
IRPF90_man
|
||||
irpf90_entities
|
||||
tags
|
||||
irpf90.make
|
||||
IRPF90_temp
|
||||
MO_Basis
|
||||
Makefile
|
||||
Makefile.depend
|
||||
build.ninja
|
||||
.ninja_log
|
||||
.ninja_deps
|
||||
ezfio_interface.irp.f
|
||||
Ezfio_files
|
||||
MO_Basis
|
||||
Utils
|
||||
Nuclei
|
||||
Pseudo
|
||||
Bitmask
|
||||
AO_Basis
|
||||
Electrons
|
||||
Nuclei
|
||||
Utils
|
||||
ezfio_interface.irp.f
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
tags
|
||||
test_integrals
|
||||
|
|
@ -47,7 +47,7 @@ Documentation
|
|||
i(r1) j(r1) 1/r12 k(r2) l(r2)
|
||||
|
||||
|
||||
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L489>`_
|
||||
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L501>`_
|
||||
Needed to compute Schwartz inequalities
|
||||
|
||||
|
||||
|
|
@ -56,7 +56,7 @@ Documentation
|
|||
i(r1) j(r1) 1/r12 k(r2) l(r2)
|
||||
|
||||
|
||||
`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L322>`_
|
||||
`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L330>`_
|
||||
Map of Atomic integrals
|
||||
i(r1) j(r2) 1/r12 k(r1) l(r2)
|
||||
|
||||
|
|
@ -73,6 +73,10 @@ Documentation
|
|||
Computes the product of l values of i,j,k,and l
|
||||
|
||||
|
||||
`bench_maps <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/test_integrals.irp.f#L1>`_
|
||||
Performs timing benchmarks on integral access
|
||||
|
||||
|
||||
`bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L19>`_
|
||||
Undocumented
|
||||
|
||||
|
|
@ -85,7 +89,7 @@ Documentation
|
|||
Frees the memory of the AO map
|
||||
|
||||
|
||||
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L399>`_
|
||||
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L422>`_
|
||||
Frees the memory of the MO map
|
||||
|
||||
|
||||
|
|
@ -105,15 +109,15 @@ Documentation
|
|||
Compute integrals on the fly
|
||||
|
||||
|
||||
`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_547#L3>`_
|
||||
`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L3>`_
|
||||
Save to disk the $ao integrals
|
||||
|
||||
|
||||
`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_547#L140>`_
|
||||
`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L137>`_
|
||||
Save to disk the $ao integrals
|
||||
|
||||
|
||||
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L652>`_
|
||||
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L664>`_
|
||||
ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
|
||||
primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
|
||||
primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
|
||||
|
|
@ -135,7 +139,7 @@ Documentation
|
|||
t_w(i,2,k) = t(i)
|
||||
|
||||
|
||||
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L514>`_
|
||||
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L526>`_
|
||||
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
|
||||
|
||||
|
||||
|
|
@ -161,52 +165,56 @@ Documentation
|
|||
Returns one integral <ij|kl> in the MO basis
|
||||
|
||||
|
||||
`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L310>`_
|
||||
`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L299>`_
|
||||
Returns one integral <ij|kl> in the MO basis
|
||||
|
||||
|
||||
`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L333>`_
|
||||
Returns multiple integrals <ij|kl> in the MO basis, all
|
||||
i for j,k,l fixed.
|
||||
|
||||
|
||||
`get_mo_bielec_integrals_existing_ik <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L341>`_
|
||||
`get_mo_bielec_integrals_existing_ik <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L364>`_
|
||||
Returns multiple integrals <ij|kl> in the MO basis, all
|
||||
i(1)j(1) 1/r12 k(2)l(2)
|
||||
i for j,k,l fixed.
|
||||
|
||||
|
||||
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L391>`_
|
||||
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L414>`_
|
||||
Return the number of elements in the MO map
|
||||
|
||||
|
||||
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L850>`_
|
||||
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L874>`_
|
||||
subroutine that returns the explicit polynom in term of the "t"
|
||||
variable of the following polynomw :
|
||||
I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
|
||||
|
||||
|
||||
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L771>`_
|
||||
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L795>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L913>`_
|
||||
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L937>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1033>`_
|
||||
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1057>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1087>`_
|
||||
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1111>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L947>`_
|
||||
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L971>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L806>`_
|
||||
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L830>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1149>`_
|
||||
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1173>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
|
|
@ -218,21 +226,21 @@ Documentation
|
|||
Create new entry into MO map, or accumulate in an existing entry
|
||||
|
||||
|
||||
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L697>`_
|
||||
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L721>`_
|
||||
calculate the integral of the polynom ::
|
||||
I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
|
||||
between ( 0 ; 1)
|
||||
|
||||
|
||||
`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_547#L89>`_
|
||||
`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L89>`_
|
||||
Read from disk the $ao integrals
|
||||
|
||||
|
||||
`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_547#L226>`_
|
||||
`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L223>`_
|
||||
Read from disk the $ao integrals
|
||||
|
||||
|
||||
`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L298>`_
|
||||
`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L321>`_
|
||||
Returns one integral <ij|kl> in the MO basis
|
||||
|
||||
|
||||
|
|
@ -272,6 +280,10 @@ Documentation
|
|||
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L492>`_
|
||||
Needed to compute Schwartz inequalities
|
||||
|
||||
|
||||
`mo_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L22>`_
|
||||
If True, the map of MO bielectronic integrals is provided
|
||||
|
||||
|
|
@ -292,7 +304,7 @@ Documentation
|
|||
Aligned n_pt_max_integrals
|
||||
|
||||
|
||||
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L836>`_
|
||||
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L860>`_
|
||||
Returns the upper boundary of the degree of the polynomial involved in the
|
||||
bielctronic integral :
|
||||
Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
|
||||
|
|
|
|||
|
|
@ -111,11 +111,11 @@ Documentation
|
|||
Pseudo-potential
|
||||
|
||||
|
||||
`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L15>`_
|
||||
`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L13>`_
|
||||
Local pseudo-potential
|
||||
|
||||
|
||||
`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L121>`_
|
||||
`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L120>`_
|
||||
Local pseudo-potential
|
||||
|
||||
|
||||
|
|
|
|||
14
src/MOGuess/guess_overlap.irp.f
Normal file
14
src/MOGuess/guess_overlap.irp.f
Normal file
|
|
@ -0,0 +1,14 @@
|
|||
program guess_mimi
|
||||
BEGIN_DOC
|
||||
! Produce `H_core` MO orbital
|
||||
END_DOC
|
||||
implicit none
|
||||
character*(64) :: label
|
||||
mo_coef = ao_ortho_lowdin_coef
|
||||
TOUCH mo_coef
|
||||
label = "Guess"
|
||||
call mo_as_eigvectors_of_mo_matrix(-ao_overlap, &
|
||||
size(ao_overlap,1), &
|
||||
size(ao_overlap,2),label)
|
||||
call save_mos
|
||||
end
|
||||
10
src/MOGuess/truncate_mos.irp.f
Normal file
10
src/MOGuess/truncate_mos.irp.f
Normal file
|
|
@ -0,0 +1,10 @@
|
|||
program prog_truncate_mo
|
||||
BEGIN_DOC
|
||||
! Truncate MO set
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: n
|
||||
write(*,*) 'Number of MOs to keep'
|
||||
read (*,*) n
|
||||
call save_mos_truncated(n)
|
||||
end
|
||||
|
|
@ -21,6 +21,29 @@ subroutine save_mos
|
|||
|
||||
end
|
||||
|
||||
subroutine save_mos_truncated(n)
|
||||
implicit none
|
||||
double precision, allocatable :: buffer(:,:)
|
||||
integer :: i,j,n
|
||||
|
||||
call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
|
||||
|
||||
call ezfio_set_mo_basis_mo_tot_num(n)
|
||||
call ezfio_set_mo_basis_mo_label(mo_label)
|
||||
call ezfio_set_mo_basis_ao_md5(ao_md5)
|
||||
allocate ( buffer(ao_num,n) )
|
||||
buffer = 0.d0
|
||||
do j = 1, n
|
||||
do i = 1, ao_num
|
||||
buffer(i,j) = mo_coef(i,j)
|
||||
enddo
|
||||
enddo
|
||||
call ezfio_set_mo_basis_mo_coef(buffer)
|
||||
call ezfio_set_mo_basis_mo_occ(mo_occ)
|
||||
deallocate (buffer)
|
||||
|
||||
end
|
||||
|
||||
subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
|
||||
implicit none
|
||||
integer,intent(in) :: n,m
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user