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quantum_package/plugins/MRPT_Utils/README.rst
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==========
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.
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