mirror of
https://github.com/LCPQ/quantum_package
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| .. | ||
| amplitudes.irp.f | ||
| davidson.irp.f | ||
| EZFIO.cfg | ||
| H_apply.irp.f | ||
| mrcc_dress.irp.f | ||
| mrcc_general.irp.f | ||
| mrcc_utils.irp.f | ||
| multi_state.irp.f | ||
| NEEDED_CHILDREN_MODULES | ||
| README.rst | ||
| tree_dependency.png | ||
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils>`_
* `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/MRCC_Utils/need.irp.f#L252>`_
Undocumented
`add_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L306>`_
Add two polynomials
D(t) =! D(t) +( B(t)+C(t))
`add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L334>`_
Add a polynomial multiplied by a constant
D(t) =! D(t) +( cst * B(t))
`align_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L48>`_
Compute 1st dimension such that it is aligned for vectorization.
`apply_hole_local <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1282>`_
Undocumented
`apply_particle_local <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1319>`_
Undocumented
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L320>`_
Apply the rotation found by find_rotation
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L371>`_
Undocumented
`b_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L257>`_
Undocumented
`binom <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L31>`_
Binomial coefficients
`binom_func <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L1>`_
.. math ::
.br
\frac{i!}{j!(i-j)!}
.br
`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L32>`_
Binomial coefficients
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L120>`_
Eigenvectors/values of the dressed CI matrix
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L121>`_
Eigenvectors/values of the dressed CI matrix
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L119>`_
Eigenvectors/values of the dressed CI matrix
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L247>`_
N_states lowest eigenvalues of the dressed CI matrix
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L57>`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
N_st_diag : Number of states in which H is diagonalized
.br
iunit : Unit for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_hjj_sjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L610>`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
.br
S2_jj : specific diagonal S^2 matrix elements
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
N_st_diag : Number of states in which H is diagonalized. Assumed > sze
.br
iunit : Unit for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L1>`_
Davidson diagonalization.
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
iunit : Unit number for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_mrcc_hs2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L552>`_
Davidson diagonalization.
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
iunit : Unit number for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L136>`_
Undocumented
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L153>`_
n!!
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L197>`_
n!!
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L231>`_
n!!
`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L243>`_
Undocumented
`dec_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L532>`_
Undocumented
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L265>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`dij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1092>`_
Undocumented
`dij_unique <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L617>`_
Undocumented
`dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#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/MRCC_Utils/sort.irp.f_template_283#L94>`_
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/MRCC_Utils/sort.irp.f_template_184#L339>`_
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/MRCC_Utils/transpose.irp.f#L41>`_
Transpose input matrix A into output matrix B
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L105>`_
Undocumented
`exc_inf <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L479>`_
Undocumented
`exccmp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1265>`_
Undocumented
`exceq <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1253>`_
Undocumented
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L408>`_
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/MRCC_Utils/util.irp.f#L63>`_
n!
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L123>`_
1/n!
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L301>`_
Find A.C = B
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L286>`_
Undocumented
`find_triples_and_quadruples_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L346>`_
Undocumented
`gammln <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L271>`_
Undocumented
`gammp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L133>`_
Undocumented
`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L184>`_
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/MRCC_Utils/integration.irp.f#L226>`_
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/MRCC_Utils/need.irp.f#L211>`_
Undocumented
`get_dij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1129>`_
Undocumented
`get_dij_index <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1113>`_
Undocumented
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L247>`_
Find C = A^-1
`give_explicit_poly_and_gaussian <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/MRCC_Utils/integration.irp.f#L122>`_
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/MRCC_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)
`gser <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L167>`_
Undocumented
h_apply_mrcc
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_mrcc_diexc
Undocumented
h_apply_mrcc_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_mrcc_diexcp
Undocumented
h_apply_mrcc_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_mrcc_pt2
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_mrcc_pt2_diexc
Undocumented
h_apply_mrcc_pt2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_mrcc_pt2_diexcp
Undocumented
h_apply_mrcc_pt2_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_mrcepa_pt2
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_mrcepa_pt2_collector
Collects results from the selection in an array of generators
h_apply_mrcepa_pt2_diexc
Undocumented
h_apply_mrcepa_pt2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_mrcepa_pt2_diexcp
Undocumented
h_apply_mrcepa_pt2_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_mrcepa_pt2_slave
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_mrcepa_pt2_slave_inproc
Computes a buffer using threads
h_apply_mrcepa_pt2_slave_tcp
Computes a buffer over the network
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L94>`_
Dressed H with Delta_ij
`h_s2_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L997>`_
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
.br
S2_jj : array of <j|S^2|j>
`h_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L409>`_
Computes v_0 = H|u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
`heap_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L210>`_
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/MRCC_Utils/sort.irp.f_template_184#L273>`_
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/MRCC_Utils/sort.irp.f_template_184#L744>`_
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/MRCC_Utils/sort.irp.f_template_184#L807>`_
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/MRCC_Utils/sort.irp.f_template_184#L566>`_
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/MRCC_Utils/sort.irp.f_template_184#L629>`_
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/MRCC_Utils/sort.irp.f_template_184#L388>`_
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/MRCC_Utils/sort.irp.f_template_184#L451>`_
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/MRCC_Utils/sort.irp.f_template_184#L32>`_
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/MRCC_Utils/sort.irp.f_template_184#L95>`_
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/MRCC_Utils/integration.irp.f#L540>`_
Hermite polynomial
`hh_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1181>`_
Undocumented
`hh_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1182>`_
Undocumented
`hij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L66>`_
< ref | H | Non-ref > matrix
`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_452#L327>`_
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/MRCC_Utils/sort.irp.f_template_216#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/MRCC_Utils/sort.irp.f_template_283#L271>`_
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/MRCC_Utils/sort.irp.f_template_184#L873>`_
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/MRCC_Utils/sort.irp.f_template_452#L165>`_
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/MRCC_Utils/sort.irp.f_template_452#L651>`_
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/MRCC_Utils/sort.irp.f_template_216#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/MRCC_Utils/sort.irp.f_template_283#L212>`_
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/MRCC_Utils/sort.irp.f_template_184#L695>`_
Sort array x(isize).
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`insertion_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L180>`_
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/MRCC_Utils/sort.irp.f_template_283#L61>`_
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/MRCC_Utils/sort.irp.f_template_184#L714>`_
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/MRCC_Utils/sort.irp.f_template_283#L238>`_
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/MRCC_Utils/sort.irp.f_template_184#L536>`_
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/MRCC_Utils/sort.irp.f_template_283#L179>`_
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/MRCC_Utils/sort.irp.f_template_184#L358>`_
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/MRCC_Utils/sort.irp.f_template_283#L120>`_
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/MRCC_Utils/sort.irp.f_template_184#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/MRCC_Utils/sort.irp.f_template_283#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/MRCC_Utils/util.irp.f#L278>`_
1/i
`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_452#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/MRCC_Utils/sort.irp.f_template_452#L489>`_
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.
`is_generable <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L284>`_
Undocumented
`iset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#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/MRCC_Utils/sort.irp.f_template_283#L153>`_
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/MRCC_Utils/sort.irp.f_template_184#L517>`_
Sort array x(isize).
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L8>`_
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
`lambda_mrcc_kept <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L10>`_
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
`lambda_mrcc_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L9>`_
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L399>`_
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/MRCC_Utils/LinearAlgebra.irp.f#L462>`_
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/MRCC_Utils/LinearAlgebra.irp.f#L332>`_
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/MRCC_Utils/LinearAlgebra.irp.f#L528>`_
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/MRCC_Utils/util.irp.f#L91>`_
n!
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L395>`_
Transform to lower case
`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/map_functions.irp.f#L70>`_
Undocumented
`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/map_functions.irp.f#L1>`_
Undocumented
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L17>`_
Undocumented
`mrmode <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L3>`_
Undocumented
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L264>`_
Multiply two polynomials
D(t) =! D(t) +( B(t)*C(t))
`n_ex_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L575>`_
Undocumented
`n_hh_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L573>`_
Undocumented
`n_pp_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L574>`_
Undocumented
`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L348>`_
Normalizes vector u
u is expected to be aligned in memory.
`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L304>`_
Number of current OpenMP threads
`ortho_canonical <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/MRCC_Utils/LinearAlgebra.irp.f#L162>`_
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/MRCC_Utils/LinearAlgebra.irp.f#L128>`_
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/MRCC_Utils/one_e_integration.irp.f#L35>`_
Undocumented
`overlap_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/MRCC_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/MRCC_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
`pouet <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dummy.irp.f#L1>`_
Undocumented
`pp_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1183>`_
Undocumented
`progress_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L29>`_
Current status for displaying progress bars. Global variable.
`progress_bar <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L27>`_
Current status for displaying progress bars. Global variable.
`progress_timeout <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L28>`_
Current status for displaying progress bars. Global variable.
`progress_title <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L31>`_
Current status for displaying progress bars. Global variable.
`progress_value <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L30>`_
Current status for displaying progress bars. Global variable.
`psi_non_ref_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L609>`_
Undocumented
`psi_non_ref_sorted_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L610>`_
Undocumented
`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L4>`_
Locks on ref determinants to fill delta_ij
`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L363>`_
Recenter two polynomials
`rho_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L618>`_
Undocumented
`rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L436>`_
.. math::
.br
\int_0^1 dx \exp(-p x^2) x^n
.br
`rint1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L596>`_
Standard version of rint
`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L565>`_
Version of rint for large values of n
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L484>`_
Needed for the calculation of two-electron integrals.
`rinteg <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L47>`_
Undocumented
`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L31>`_
Undocumented
`run_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/MRCC_Utils/need.irp.f#L2>`_
Undocumented
`searchdet <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L337>`_
Undocumented
`searchexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L388>`_
Undocumented
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L2>`_
Undocumented
`set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#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/MRCC_Utils/sort.irp.f_template_283#L35>`_
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/MRCC_Utils/LinearAlgebra.irp.f#L585>`_
Undocumented
`sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L161>`_
Sort array x(isize).
iorder in input should be (1,2,3,...,isize), and in output
contains the new order of the elements.
`sort_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L417>`_
Undocumented
`sort_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L453>`_
Undocumented
`start_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L1>`_
Starts the progress bar
`stop_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L19>`_
Stop the progress bar
`svd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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
`tamise_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L495>`_
Uncodumented : TODO
`transpose <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/transpose.irp.f#L2>`_
Transpose input matrix A into output matrix B
`u_0_h_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L374>`_
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
.br
n : number of determinants
.br
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L334>`_
Compute <u|u>
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L320>`_
Compute <u|v>
`unsortedsearchdet <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L368>`_
Undocumented
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L289>`_
The equivalent of cpu_time, but for the wall time.
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L264>`_
Write the last git commit in file iunit.