matrix_elements Module Reference

Matrix_Elements contains and the matrix elements and allocates the necessary arrays. More...

Public Member Functions
logical function	matrix_elements_init (Job_Type)
	Allocates all the arrays for the matrix elements. More...

Public Attributes
complex *16, dimension(:), allocatable	rho1_elements
	Matrix Elements of the reduced one-body density (rho_ij, compact storage). More...
complex *16, dimension(:,:), allocatable	rho1_elements_block
	Matrix Elements of the reduced one-body density for block davidson computations(rho_ij, compact storage). More...
complex *16, dimension(:), allocatable	rho1_elements_storage
	Matrix Elements of the reduced one-body density (rho_ij, compact storage, MPI work array). More...
complex *16, dimension(:,:), allocatable	full_rho1_elements
	Matrix Elements of the reduced one-body density (rho_ij, normal storage). More...
complex *16, dimension(:,:), allocatable	full_rho1_elements_storage
	Matrix Elements of the reduced one-body density (rho_ij, normal storage,MPI work array). More...
complex *16, dimension(:,:), allocatable	inverted_rho1_elements
	Inverse of the Matrix Elements of the one-body Hamiltonian h (normal form). More...
complex *16, dimension(:), allocatable	bh_offset
	Onsite Energy Offset for BH Hamiltonians. More...
complex *16, dimension(:), allocatable	rho2_elements
	Matrix Elements of the reduced two-body density (rho_ijkl, compact storage). More...
complex *16, dimension(:,:), allocatable	rho2_elements_block
	Matrix Elements of the reduced two-body density for block-Davidson computations (rho_ijkl, compact storage). More...
complex *16, dimension(:), allocatable	rho2_elements_storage
	Matrix Elements of the reduced two-body density (rho_ijkl, compact storage,MPI work array). More...
complex *16, dimension(:), allocatable	compact_1bodyhamiltonian_elements
	Matrix Elements of the one-body Hamiltonian h (compact form). More...
complex *16, dimension(:,:), allocatable	full_1bodyhamiltonian_elements
	Matrix Elements of the one-body Hamiltonian h (normal form). More...
complex *16, dimension(:), allocatable	interaction_elements
	Matrix Elements of the two-body operators W. More...
complex *16, dimension(:), allocatable	interaction_elements_storage
	Matrix Elements of the two-body operators W (MPI work array). More...
real *8, dimension(:), allocatable	nocc
	Natural Occupation Numbers. More...
real *8, dimension(:), allocatable	energy_block
	Natural Occupation Numbers. More...
real *8, dimension(:,:), allocatable	nocc_block
	Natural Occupation Numbers for Block Davidson computations. More...
complex *16, dimension(:,:), allocatable	natvec
	Eigenvectors of the reduced density matrix elements (to transform working to natural orbitals). More...
complex *16, dimension(:,:,:), allocatable	natvec_block
	Eigenvectors of the reduced density matrix elements for Block-Davidsond computations (to transform working to natural orbitals). More...
complex *16, dimension(:), allocatable	no_expectation_x
	Expectation of x for the orbitals. More...
integer, dimension(:), allocatable	term_index_1b
	Indexing for the reduced one-body matrix elements / one-body operators. More...
integer, dimension(:), allocatable	term_req_1b
	Indexing for the reduced one-body matrix elements / one-body operators. More...
complex *16, dimension(:), allocatable	rescale_1b
	Indexing for the reduced one-body matrix elements / one-body operators. More...
integer, dimension(:), allocatable	term_index_2b
	Indexing for the reduced two-body matrix elements / two-body operators. More...
integer, dimension(:), allocatable	term_req_2b
	Indexing for the reduced two-body matrix elements / two-body operators. More...
complex *16, dimension(:), allocatable	rescale_2b
	Indexing for the reduced two-body matrix elements / two-body operators. More...
integer, dimension(:), allocatable	term_index_2b_bosons
	Indexing for the reduced two-body matrix elements / two-body operators. More...
integer, dimension(:), allocatable	term_req_2b_bosons
	Indexing for the reduced two-body matrix elements / two-body operators. More...
integer, dimension(:), allocatable	term_index_1b_bosons
	Indexing for the reduced one-body matrix elements / one-body operators. More...
integer, dimension(:), allocatable	term_req_1b_bosons
	Indexing for the reduced one-body matrix elements / one-body operators. More...
logical	enrg_eval
	Energy expectation value evaluation. More...
integer	maxtrm1b
	Number of one-body operators. More...
integer	maxtrm2b
	Number of two-body operators. More...
complex *16, dimension(:,:), allocatable	zmu
integer, public	rdim
	Number of one-body matrix elements in compact storage (== upper triangle). More...
integer, public	rdim1
	Number of two-body matrix elements in compact storage (== upper triangle). More...
integer, public	rdim_bosons
	Number of one-body matrix elements in compact storage (== upper triangle). More...
integer, public	rdim1_bosons
	Number of two-body matrix elements in compact storage (== upper triangle). More...

Detailed Description

Matrix_Elements contains and the matrix elements and allocates the necessary arrays.

Todo:

Check if all the variables here are truly necessary, for instace TERM_REQ* and TERM_INDEX* might be identical.

Member Function/Subroutine Documentation

logical function matrix_elements::matrix_elements_init

(

character*3

Job_Type

)

Allocates all the arrays for the matrix elements.

Referenced by analysis_core::distribute_analysis_input().

Here is the caller graph for this function:

Member Data Documentation

complex*16, dimension(:), allocatable matrix_elements::bh_offset

Onsite Energy Offset for BH Hamiltonians.

complex*16, dimension(:), allocatable matrix_elements::compact_1bodyhamiltonian_elements

Matrix Elements of the one-body Hamiltonian h (compact form).

real*8, dimension(:), allocatable matrix_elements::energy_block

Natural Occupation Numbers.

logical matrix_elements::enrg_eval

Energy expectation value evaluation.

complex*16, dimension(:,:), allocatable matrix_elements::full_1bodyhamiltonian_elements

Matrix Elements of the one-body Hamiltonian h (normal form).

complex*16, dimension(:,:), allocatable matrix_elements::full_rho1_elements

Matrix Elements of the reduced one-body density (rho_ij, normal storage).

complex*16, dimension(:,:), allocatable matrix_elements::full_rho1_elements_storage

Matrix Elements of the reduced one-body density (rho_ij, normal storage,MPI work array).

complex*16, dimension(:), allocatable matrix_elements::interaction_elements

Matrix Elements of the two-body operators W.

complex*16, dimension(:), allocatable matrix_elements::interaction_elements_storage

Matrix Elements of the two-body operators W (MPI work array).

complex*16, dimension(:,:), allocatable matrix_elements::inverted_rho1_elements

Inverse of the Matrix Elements of the one-body Hamiltonian h (normal form).

integer matrix_elements::maxtrm1b

Number of one-body operators.

integer matrix_elements::maxtrm2b

Number of two-body operators.

complex*16, dimension(:,:), allocatable matrix_elements::natvec

Eigenvectors of the reduced density matrix elements (to transform working to natural orbitals).

complex*16, dimension(:,:,:), allocatable matrix_elements::natvec_block

Eigenvectors of the reduced density matrix elements for Block-Davidsond computations (to transform working to natural orbitals).

complex*16, dimension(:), allocatable matrix_elements::no_expectation_x

Expectation of x for the orbitals.

real*8, dimension(:), allocatable matrix_elements::nocc

Natural Occupation Numbers.

real*8, dimension(:,:), allocatable matrix_elements::nocc_block

Natural Occupation Numbers for Block Davidson computations.

integer, public matrix_elements::rdim

Number of one-body matrix elements in compact storage (== upper triangle).

integer, public matrix_elements::rdim1

Number of two-body matrix elements in compact storage (== upper triangle).

integer, public matrix_elements::rdim1_bosons

Number of two-body matrix elements in compact storage (== upper triangle).

integer, public matrix_elements::rdim_bosons

Number of one-body matrix elements in compact storage (== upper triangle).

complex*16, dimension(:), allocatable matrix_elements::rescale_1b

Indexing for the reduced one-body matrix elements / one-body operators.

complex*16, dimension(:), allocatable matrix_elements::rescale_2b

Indexing for the reduced two-body matrix elements / two-body operators.

complex*16, dimension(:), allocatable matrix_elements::rho1_elements

Matrix Elements of the reduced one-body density (rho_ij, compact storage).

complex*16, dimension(:,:), allocatable matrix_elements::rho1_elements_block

Matrix Elements of the reduced one-body density for block davidson computations(rho_ij, compact storage).

complex*16, dimension(:), allocatable matrix_elements::rho1_elements_storage

Matrix Elements of the reduced one-body density (rho_ij, compact storage, MPI work array).

complex*16, dimension(:), allocatable matrix_elements::rho2_elements

Matrix Elements of the reduced two-body density (rho_ijkl, compact storage).

complex*16, dimension(:,:), allocatable matrix_elements::rho2_elements_block

Matrix Elements of the reduced two-body density for block-Davidson computations (rho_ijkl, compact storage).

complex*16, dimension(:), allocatable matrix_elements::rho2_elements_storage

Matrix Elements of the reduced two-body density (rho_ijkl, compact storage,MPI work array).

integer, dimension(:), allocatable matrix_elements::term_index_1b

Indexing for the reduced one-body matrix elements / one-body operators.

integer, dimension(:), allocatable matrix_elements::term_index_1b_bosons

Indexing for the reduced one-body matrix elements / one-body operators.

integer, dimension(:), allocatable matrix_elements::term_index_2b

Indexing for the reduced two-body matrix elements / two-body operators.

integer, dimension(:), allocatable matrix_elements::term_index_2b_bosons

Indexing for the reduced two-body matrix elements / two-body operators.

integer, dimension(:), allocatable matrix_elements::term_req_1b

Indexing for the reduced one-body matrix elements / one-body operators.

integer, dimension(:), allocatable matrix_elements::term_req_1b_bosons

Indexing for the reduced one-body matrix elements / one-body operators.

integer, dimension(:), allocatable matrix_elements::term_req_2b

Indexing for the reduced two-body matrix elements / two-body operators.

integer, dimension(:), allocatable matrix_elements::term_req_2b_bosons

Indexing for the reduced two-body matrix elements / two-body operators.

complex*16, dimension(:,:), allocatable matrix_elements::zmu

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The documentation for this module was generated from the following file:

• Module_Matrix_Elements.f90