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.