mirror of
https://github.com/LCPQ/quantum_package
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.. | ||
density_matrix_based.irp.f | ||
energies_cas.irp.f | ||
excitations_cas.irp.f | ||
EZFIO.cfg | ||
fock_like_operators.irp.f | ||
give_2h2p.irp.f | ||
H_apply.irp.f | ||
mrpt_dress.irp.f | ||
mrpt_utils.irp.f | ||
NEEDED_CHILDREN_MODULES | ||
new_way_second_order_coef.irp.f | ||
new_way.irp.f | ||
psi_active_prov.irp.f | ||
README.rst | ||
second_order_new_2p.irp.f | ||
second_order_new.irp.f | ||
utils_bitmask.irp.f |
========== MRPT_Utils ========== Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_ * `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_ * `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `a_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L251>`_ Undocumented `add_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L302>`_ Add two polynomials D(t) =! D(t) +( B(t)+C(t)) `add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L330>`_ Add a polynomial multiplied by a constant D(t) =! D(t) +( cst * B(t)) `apply_exc_to_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/excitations_cas.irp.f#L1>`_ apply a contracted excitation to psi_in_out whose coefficients are psi_in_out_coef hole_particle = 1 ===> creation of an electron in psi_in_out = -1 ===> annhilation of an electron in psi_in_out orb ===> is the index of orbital where you want wether to create or annhilate an electron spin_exc ===> is the spin of the electron (1 == alpha) (2 == beta) the wave function gets out normalized to unity .br norm_out is the sum of the squared of the coefficients on which the excitation has been possible `apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L367>`_ Apply the rotation found by find_rotation `approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L340>`_ Undocumented `b_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L256>`_ Undocumented `binom <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L31>`_ Binomial coefficients `binom_func <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L1>`_ .. math :: .br \frac{i!}{j!(i-j)!} .br `binom_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L32>`_ Binomial coefficients `ci_dressed_pt2_new_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L225>`_ Eigenvectors/values of the CI matrix `ci_dressed_pt2_new_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L226>`_ Eigenvectors/values of the CI matrix `ci_dressed_pt2_new_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L349>`_ N_states lowest eigenvalues of the CI matrix `ci_electronic_dressed_pt2_new_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L224>`_ Eigenvectors/values of the CI matrix `contrib_1h2p_dm_based <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/density_matrix_based.irp.f#L1>`_ Undocumented `contrib_2h1p_dm_based <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/density_matrix_based.irp.f#L64>`_ Undocumented `corr_e_from_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L817>`_ Undocumented `coulomb_value_no_check <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/excitations_cas.irp.f#L425>`_ Computes <i|H|i> `dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L122>`_ Undocumented `dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L139>`_ n!! `dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L183>`_ n!! `dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L217>`_ n!! `ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L242>`_ Undocumented `degree_max_integration_lebedev <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/angular_integration.irp.f#L1>`_ integrate correctly a polynom of order "degree_max_integration_lebedev" needed for the angular integration according to LEBEDEV formulae `delta_ij_mrpt <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L2>`_ Dressing matrix in N_det basis `diag_h_mat_elem_no_elec_check <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/excitations_cas.irp.f#L132>`_ Computes <i|H|i> `diag_h_mat_elem_no_elec_check_no_exchange <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/excitations_cas.irp.f#L608>`_ Computes <i|H|i> `do_third_order_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/ezfio_interface.irp.f#L6>`_ If true, compute the third order contribution for the 1h1p `dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_323#L27>`_ array A has already been sorted, and iorder has contains the new order of elements of A. This subroutine changes the order of x to match the new order of A. `dset_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_388#L90>`_ array A has already been sorted, and iorder has contains the new order of elements of A. This subroutine changes the order of x to match the new order of A. This is a version for very large arrays where the indices need to be in integer*8 format `dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_270#L30>`_ Sort array x(isize). iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `dtranspose <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/transpose.irp.f#L41>`_ Transpose input matrix A into output matrix B `energy_cas_dyall <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L1>`_ Undocumented `energy_cas_dyall_no_exchange <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L13>`_ Undocumented `erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L104>`_ Undocumented `extrapolate_data <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/extrapolation.irp.f#L1>`_ Extrapolate the data to the FCI limit `f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L404>`_ function that calculates the following integral \int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx `fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L49>`_ n! `fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L109>`_ 1/n! `find_connections_previous <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_dress.irp.f#L137>`_ Undocumented `find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L348>`_ Find A.C = B `fock_core_inactive <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L1>`_ inactive part of the fock operator with contributions only from the inactive `fock_core_inactive_from_act <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L45>`_ inactive part of the fock operator with contributions only from the active `fock_core_inactive_total <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L138>`_ inactive part of the fock operator `fock_core_inactive_total_spin_trace <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L139>`_ inactive part of the fock operator `fock_operator_active_from_core_inact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L180>`_ active part of the fock operator with contributions only from the inactive `fock_virt_from_act <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L91>`_ virtual part of the fock operator with contributions only from the active `fock_virt_from_core_inact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L22>`_ fock operator for the virtuals that comes from the doubly occupied orbitals `fock_virt_total <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L157>`_ inactive part of the fock operator `fock_virt_total_spin_trace <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L158>`_ inactive part of the fock operator `gammln <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L270>`_ Undocumented `gammp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L132>`_ Undocumented `gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L181>`_ Gaussian product in 1D. e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2} `gaussian_product_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L223>`_ Gaussian product in 1D. e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2} `gcf <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L210>`_ Undocumented `gen_det_ref_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_dress.irp.f#L129>`_ Undocumented `gen_det_ref_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_dress.irp.f#L127>`_ Undocumented `gen_det_ref_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_dress.irp.f#L126>`_ Undocumented `gen_det_ref_version <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_dress.irp.f#L128>`_ Undocumented `get_delta_e_dyall <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/psi_active_prov.irp.f#L155>`_ routine that returns the delta_e with the Moller Plesset and Dyall operators .br with det_1 being a determinant from the cas, and det_2 being a perturber .br Delta_e(det_1,det_2) = sum (hole) epsilon(hole) + sum(part) espilon(part) + delta_e(act) .br where hole is necessary in the inactive, part necessary in the virtuals .br and delta_e(act) is obtained from the contracted application of the excitation .br operator in the active space that lead from det_1 to det_2 `get_delta_e_dyall_general_mp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/psi_active_prov.irp.f#L426>`_ routine that returns the delta_e with the Moller Plesset and Dyall operators .br with det_1 being a determinant from the cas, and det_2 being a perturber .br Delta_e(det_1,det_2) = sum (hole) epsilon(hole) + sum(part) espilon(part) + delta_e(act) .br where hole is necessary in the inactive, part necessary in the virtuals .br and delta_e(act) is obtained as the sum of energies of excitations a la MP .br `get_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L266>`_ Returns the inverse of the square matrix A `get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L294>`_ Find C = A^-1 `give_1h1p_contrib <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/new_way.irp.f#L396>`_ Undocumented `give_1h1p_only_doubles_spin_cross <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/new_way.irp.f#L822>`_ Undocumented `give_1h1p_sec_order_singles_contrib <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/new_way.irp.f#L516>`_ Undocumented `give_1h2p_contrib <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/new_way.irp.f#L195>`_ Undocumented `give_1h2p_contrib_sec_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/new_way_second_order_coef.irp.f#L358>`_ Undocumented `give_1h2p_new <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/second_order_new.irp.f#L2>`_ Undocumented `give_1p_sec_order_singles_contrib <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/new_way.irp.f#L676>`_ Undocumented `give_2h1p_contrib <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/new_way.irp.f#L1>`_ Undocumented `give_2h1p_contrib_sec_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/new_way_second_order_coef.irp.f#L1>`_ Undocumented `give_2h1p_new <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/second_order_new.irp.f#L482>`_ Undocumented `give_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/give_2h2p.irp.f#L1>`_ Undocumented `give_2p_new <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/second_order_new_2p.irp.f#L2>`_ Undocumented `give_active_part_determinant <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/utils_bitmask.irp.f#L2>`_ Undocumented `give_core_inactive_part_determinant <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/utils_bitmask.irp.f#L14>`_ Undocumented `give_explicit_poly_and_gaussian <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L46>`_ Transforms the product of (x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) into fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 ) * [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 ) * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 ) `give_explicit_poly_and_gaussian_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L119>`_ Transforms the product of (x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) exp(-(r-Nucl_center)^2 gama .br into fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 ) * [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 ) * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 ) `give_explicit_poly_and_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L1>`_ Transform the product of (x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) into fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2) `give_holes_and_particles_in_active_space <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/psi_active_prov.irp.f#L21>`_ returns the holes and particles operators WITHIN THE ACTIVE SPACE that connect det_1 and det_2. By definition, the holes/particles are such that one starts from det_1 and goes to det_2 .br n_holes is the total number of holes n_particles is the total number of particles n_holes_spin is the number of number of holes per spin (1=alpha, 2=beta) n_particles_spin is the number of number of particles per spin (1=alpha, 2=beta) holes_active_list is the index of the holes per spin, that ranges from 1 to n_act_orb particles_active_list is the index of the particles per spin, that ranges from 1 to n_act_orb `give_holes_in_inactive_space <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/psi_active_prov.irp.f#L89>`_ returns the holes operators WITHIN THE INACTIVE SPACE that has lead to det_1. .br n_holes is the total number of holes n_holes_spin is the number of number of holes per spin (1=alpha, 2=beta) holes_inactive_list is the index of the holes per spin, that ranges from 1 to mo_tot_num `give_particles_in_virt_space <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/psi_active_prov.irp.f#L121>`_ returns the holes operators WITHIN THE VIRTUAL SPACE that has lead to det_1. .br n_particles is the total number of particles n_particles_spin is the number of number of particles per spin (1=alpha, 2=beta) particles_inactive_list is the index of the particles per spin, that ranges from 1 to mo_tot_num `give_singles_and_partial_doubles_1h1p_contrib <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L963>`_ Undocumented `give_virt_part_determinant <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/utils_bitmask.irp.f#L26>`_ Undocumented `gser <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L166>`_ Undocumented h_apply_mrpt Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_mrpt_1h Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_mrpt_1h1p Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_mrpt_1h1p_diexc Undocumented h_apply_mrpt_1h1p_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_mrpt_1h1p_diexcp Undocumented h_apply_mrpt_1h1p_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_mrpt_1h2p Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_mrpt_1h2p_diexc Undocumented h_apply_mrpt_1h2p_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_mrpt_1h2p_diexcp Undocumented h_apply_mrpt_1h2p_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_mrpt_1h_diexc Undocumented h_apply_mrpt_1h_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_mrpt_1h_diexcp Undocumented h_apply_mrpt_1h_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_mrpt_1p Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_mrpt_1p_diexc Undocumented h_apply_mrpt_1p_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_mrpt_1p_diexcp Undocumented h_apply_mrpt_1p_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_mrpt_2h Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_mrpt_2h1p Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_mrpt_2h1p_diexc Undocumented h_apply_mrpt_2h1p_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_mrpt_2h1p_diexcp Undocumented h_apply_mrpt_2h1p_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_mrpt_2h2p Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_mrpt_2h2p_diexc Undocumented h_apply_mrpt_2h2p_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_mrpt_2h2p_diexcp Undocumented h_apply_mrpt_2h2p_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_mrpt_2h_diexc Undocumented h_apply_mrpt_2h_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_mrpt_2h_diexcp Undocumented h_apply_mrpt_2h_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_mrpt_2p Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_mrpt_2p_diexc Undocumented h_apply_mrpt_2p_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_mrpt_2p_diexcp Undocumented h_apply_mrpt_2p_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_mrpt_diexc Undocumented h_apply_mrpt_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_mrpt_diexcp Undocumented h_apply_mrpt_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `heap_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L312>`_ Sort array x(isize) using the heap sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `heap_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L375>`_ Sort array x(isize) using the heap sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. This is a version for very large arrays where the indices need to be in integer*8 format `heap_i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L1008>`_ Sort array x(isize) using the heap sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `heap_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L1071>`_ Sort array x(isize) using the heap sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. This is a version for very large arrays where the indices need to be in integer*8 format `heap_i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L776>`_ Sort array x(isize) using the heap sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `heap_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L839>`_ Sort array x(isize) using the heap sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. This is a version for very large arrays where the indices need to be in integer*8 format `heap_isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L544>`_ Sort array x(isize) using the heap sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `heap_isort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L607>`_ Sort array x(isize) using the heap sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. This is a version for very large arrays where the indices need to be in integer*8 format `heap_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L80>`_ Sort array x(isize) using the heap sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `heap_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L143>`_ Sort array x(isize) using the heap sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. This is a version for very large arrays where the indices need to be in integer*8 format `hermite <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L536>`_ Hermite polynomial `hmatrix_dressed_pt2_new <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L196>`_ Undocumented `hmatrix_dressed_pt2_new_symmetrized <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L210>`_ Undocumented `i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_605#L423>`_ Sort integer array x(isize) using the radix sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. iradix should be -1 in input. `i2set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_323#L102>`_ array A has already been sorted, and iorder has contains the new order of elements of A. This subroutine changes the order of x to match the new order of A. `i2set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_388#L261>`_ array A has already been sorted, and iorder has contains the new order of elements of A. This subroutine changes the order of x to match the new order of A. This is a version for very large arrays where the indices need to be in integer*8 format `i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_291#L34>`_ Sort array x(isize). iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_605#L213>`_ Sort integer array x(isize) using the radix sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. iradix should be -1 in input. `i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_605#L843>`_ Sort integer array x(isize) using the radix sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. iradix should be -1 in input. `i8set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_323#L77>`_ array A has already been sorted, and iorder has contains the new order of elements of A. This subroutine changes the order of x to match the new order of A. `i8set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_388#L204>`_ array A has already been sorted, and iorder has contains the new order of elements of A. This subroutine changes the order of x to match the new order of A. This is a version for very large arrays where the indices need to be in integer*8 format `i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_291#L18>`_ Sort array x(isize). iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `i_h_j_dyall <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/excitations_cas.irp.f#L261>`_ Returns <i|H|j> where i and j are determinants `i_h_j_dyall_no_exchange <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/excitations_cas.irp.f#L485>`_ Returns <i|H|j> where i and j are determinants `insertion_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L234>`_ Sort array x(isize) using the insertion sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `insertion_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_388#L59>`_ Sort array x(isize) using the insertion sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. This is a version for very large arrays where the indices need to be in integer*8 format `insertion_i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L930>`_ Sort array x(isize) using the insertion sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `insertion_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_388#L230>`_ Sort array x(isize) using the insertion sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. This is a version for very large arrays where the indices need to be in integer*8 format `insertion_i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L698>`_ Sort array x(isize) using the insertion sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `insertion_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_388#L173>`_ Sort array x(isize) using the insertion sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. This is a version for very large arrays where the indices need to be in integer*8 format `insertion_isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L466>`_ Sort array x(isize) using the insertion sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `insertion_isort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_388#L116>`_ Sort array x(isize) using the insertion sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. This is a version for very large arrays where the indices need to be in integer*8 format `insertion_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L2>`_ Sort array x(isize) using the insertion sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `insertion_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_388#L2>`_ Sort array x(isize) using the insertion sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. This is a version for very large arrays where the indices need to be in integer*8 format `inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L248>`_ 1/i `iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_605#L3>`_ Sort integer array x(isize) using the radix sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. iradix should be -1 in input. `iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_605#L633>`_ Sort integer array x(isize) using the radix sort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. iradix should be -1 in input. `iset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_323#L52>`_ array A has already been sorted, and iorder has contains the new order of elements of A. This subroutine changes the order of x to match the new order of A. `iset_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_388#L147>`_ array A has already been sorted, and iorder has contains the new order of elements of A. This subroutine changes the order of x to match the new order of A. This is a version for very large arrays where the indices need to be in integer*8 format `isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_291#L2>`_ Sort array x(isize). iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L446>`_ Diagonalize matrix H .br H is untouched between input and ouptut .br eigevalues(i) = ith lowest eigenvalue of the H matrix .br eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector .br `lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L514>`_ Diagonalize matrix H .br H is untouched between input and ouptut .br eigevalues(i) = ith lowest eigenvalue of the H matrix .br eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector .br `lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L379>`_ Diagonalize matrix H .br H is untouched between input and ouptut .br eigevalues(i) = ith lowest eigenvalue of the H matrix .br eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector .br `lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L580>`_ Diagonalize matrix H .br H is untouched between input and ouptut .br eigevalues(i) = ith lowest eigenvalue of the H matrix .br eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector .br `logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L77>`_ n! `lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L364>`_ Transform to lower case `map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/map_functions.irp.f#L66>`_ Undocumented `map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/map_functions.irp.f#L1>`_ Undocumented `matrix_vector_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L661>`_ performs u1 =! performs u1 +( u0 * matrix) `mrpt_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_dress.irp.f#L17>`_ Undocumented `multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L261>`_ Multiply two polynomials D(t) =! D(t) +( B(t)*C(t)) `n_points_integration_angular_lebedev <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/angular_integration.irp.f#L11>`_ Number of points needed for the angular integral `normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L318>`_ Normalizes vector u `nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L274>`_ Number of current OpenMP threads `one_anhil <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L66>`_ Undocumented `one_anhil_inact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L614>`_ Undocumented `one_anhil_one_creat <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L205>`_ Undocumented `one_anhil_one_creat_inact_virt <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L507>`_ Undocumented `one_anhil_one_creat_inact_virt_bis <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L816>`_ Undocumented `one_anhil_one_creat_inact_virt_norm <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L508>`_ Undocumented `one_creat <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L26>`_ Undocumented `one_creat_virt <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L711>`_ Undocumented `ortho_canonical <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L45>`_ Compute C_new=C_old.U.s^-1/2 canonical orthogonalization. .br overlap : overlap matrix .br LDA : leftmost dimension of overlap array .br N : Overlap matrix is NxN (array is (LDA,N) ) .br C : Coefficients of the vectors to orthogonalize. On exit, orthogonal vectors .br LDC : leftmost dimension of C .br m : Coefficients matrix is MxN, ( array is (LDC,N) ) .br `ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L182>`_ Compute C_new=C_old.S^-1/2 orthogonalization. .br overlap : overlap matrix .br LDA : leftmost dimension of overlap array .br N : Overlap matrix is NxN (array is (LDA,N) ) .br C : Coefficients of the vectors to orthogonalize. On exit, orthogonal vectors .br LDC : leftmost dimension of C .br M : Coefficients matrix is MxN, ( array is (LDC,N) ) .br `ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L123>`_ Orthogonalization using Q.R factorization .br A : matrix to orthogonalize .br LDA : leftmost dimension of A .br n : Number of rows of A .br m : Number of columns of A .br `ortho_qr_unblocked <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L155>`_ Orthogonalization using Q.R factorization .br A : matrix to orthogonalize .br LDA : leftmost dimension of A .br n : Number of rows of A .br m : Number of columns of A .br `overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/one_e_integration.irp.f#L35>`_ Undocumented `overlap_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/one_e_integration.irp.f#L1>`_ .. math:: .br \sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx .br `overlap_gaussian_xyz <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/one_e_integration.irp.f#L113>`_ .. math:: .br S_x = \int (x-A_x)^{a_x} exp(-\alpha(x-A_x)^2) (x-B_x)^{b_x} exp(-beta(x-B_x)^2) dx \\ S = S_x S_y S_z .br `overlap_x_abs <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/one_e_integration.irp.f#L175>`_ .. math :: .br \int_{-infty}^{+infty} (x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) dx .br `phi_angular_integration_lebedev <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/angular_integration.irp.f#L41>`_ Theta phi values together with the weights values for the angular integration : integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi) Note that theta and phi are in DEGREES !! `progress_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/progress.irp.f#L29>`_ Current status for displaying progress bars. Global variable. `progress_bar <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/progress.irp.f#L27>`_ Current status for displaying progress bars. Global variable. `progress_timeout <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/progress.irp.f#L28>`_ Current status for displaying progress bars. Global variable. `progress_title <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/progress.irp.f#L31>`_ Current status for displaying progress bars. Global variable. `progress_value <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/progress.irp.f#L30>`_ Current status for displaying progress bars. Global variable. `psi_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/psi_active_prov.irp.f#L3>`_ active part of psi `psi_ref_bis_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_dress.irp.f#L4>`_ Locks on ref determinants to fill delta_ij `quick_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L262>`_ Sort array x(isize) using the quicksort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `quick_i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L958>`_ Sort array x(isize) using the quicksort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `quick_i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L726>`_ Sort array x(isize) using the quicksort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `quick_isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L494>`_ Sort array x(isize) using the quicksort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `quick_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L30>`_ Sort array x(isize) using the quicksort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `rec__quicksort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L43>`_ Undocumented `rec_d_quicksort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L275>`_ Undocumented `rec_i2_quicksort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L971>`_ Undocumented `rec_i8_quicksort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L739>`_ Undocumented `rec_i_quicksort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L507>`_ Undocumented `recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L359>`_ Recenter two polynomials `rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L432>`_ .. math:: .br \int_0^1 dx \exp(-p x^2) x^n .br `rint1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L592>`_ Standard version of rint `rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L561>`_ Version of rint for large values of n `rint_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L480>`_ Needed for the calculation of two-electron integrals. `rinteg <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L46>`_ Undocumented `rintgauss <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L30>`_ Undocumented `run_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/progress.irp.f#L45>`_ Display a progress bar with documentation of what is happening `sabpartial <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L2>`_ Undocumented `second_order_pt_new <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L3>`_ Dressing matrix in N_det basis `second_order_pt_new_1h <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L4>`_ Dressing matrix in N_det basis `second_order_pt_new_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L6>`_ Dressing matrix in N_det basis `second_order_pt_new_1h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L9>`_ Dressing matrix in N_det basis `second_order_pt_new_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L5>`_ Dressing matrix in N_det basis `second_order_pt_new_2h <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L7>`_ Dressing matrix in N_det basis `second_order_pt_new_2h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L10>`_ Dressing matrix in N_det basis `second_order_pt_new_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L11>`_ Dressing matrix in N_det basis `second_order_pt_new_2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L8>`_ Dressing matrix in N_det basis `set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_323#L2>`_ array A has already been sorted, and iorder has contains the new order of elements of A. This subroutine changes the order of x to match the new order of A. `set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_388#L33>`_ array A has already been sorted, and iorder has contains the new order of elements of A. This subroutine changes the order of x to match the new order of A. This is a version for very large arrays where the indices need to be in integer*8 format `set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L637>`_ Undocumented `sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_270#L2>`_ Sort array x(isize). iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements. `sorted_dnumber <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L441>`_ Returns the number of sorted elements `sorted_i2number <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L1137>`_ Returns the number of sorted elements `sorted_i8number <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L905>`_ Returns the number of sorted elements `sorted_inumber <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L673>`_ Returns the number of sorted elements `sorted_number <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L209>`_ Returns the number of sorted elements `start_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/progress.irp.f#L1>`_ Starts the progress bar `stop_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/progress.irp.f#L19>`_ Stop the progress bar `svd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L1>`_ Compute A = U.D.Vt .br LDx : leftmost dimension of x .br Dimsneion of A is m x n .br `theta_angular_integration_lebedev <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/angular_integration.irp.f#L40>`_ Theta phi values together with the weights values for the angular integration : integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi) Note that theta and phi are in DEGREES !! `three_anhil <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L444>`_ Undocumented `three_creat <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L383>`_ Undocumented `transpose <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/transpose.irp.f#L2>`_ Transpose input matrix A into output matrix B `two_anhil <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L156>`_ Undocumented `two_anhil_one_creat <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L260>`_ Undocumented `two_creat <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L106>`_ Undocumented `two_creat_one_anhil <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L322>`_ Undocumented `u0_h_dyall_u0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/excitations_cas.irp.f#L392>`_ Undocumented `u0_h_dyall_u0_no_exchange <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/excitations_cas.irp.f#L678>`_ Undocumented `u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L304>`_ Compute <u|u> `u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L290>`_ Compute <u|v> `wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L259>`_ The equivalent of cpu_time, but for the wall time. `weights_angular_integration_lebedev <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/angular_integration.irp.f#L42>`_ Theta phi values together with the weights values for the angular integration : integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi) Note that theta and phi are in DEGREES !! `write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L234>`_ Write the last git commit in file iunit.