Hamiltonian type. More...

Inheritance diagram for ci_hamiltonian_module::target_ci_hamiltonian:

Collaboration diagram for ci_hamiltonian_module::target_ci_hamiltonian:

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Public Member Functions
procedure, public	initialize => initialize_target_ci_hamiltonian

procedure, public	build_hamiltonian => build_target_ci_hamiltonian_fast

Public Member Functions inherited from hamiltonian_module::basehamiltonian
procedure, public	construct => construct_base_hamiltonian

procedure(generic_build), deferred	build_hamiltonian

procedure, public	slater_rules

procedure, public	evaluate_integrals

procedure, public	evaluate_integrals_singular

procedure, public	my_job

Private Attributes
integer	target_symmetry
	The target symmetry hamiltonian to compute. More...

integer	csf_skip
	The CSF index stride. More...

Additional Inherited Members
Public Attributes inherited from hamiltonian_module::basehamiltonian
class(orbitaltable), pointer	orbitals
	Our orbitals required to generate symblic elements. More...

class(options), pointer	options
	Scatci program settings. More...

class(baseintegral), pointer	integral
	The integrals we are using. More...

class(csfobject), dimension(:), pointer	csfs
	Our configuration state functions. More...

integer	nflg = 0

integer	diagonal_flag

integer	positron_flag
	Positron aware flag. More...

integer	phase_flag
	whether to evaluate integrals whilst dealing with phase More...

logical	constructed = .false.
	Has the hamiltonain been constructed. More...

logical	initialized = .false.
	Has the hamiltonian been initialized. More...

integer	job_id = 0
	Whose job it is to (soon to be deprecated) More...

integer	number_of_integrals = 0
	How many integrals have been evaluated? More...

real(wp)	element_one = 0.0
	First element for idiag = 0. More...

type(symbolicelementvector)	reference_symbol
	Symbols for idiag = 0. More...

Detailed Description

Hamiltonian type.

This class differs from the Uncontracted as it allows for the computation of multiple targets of differing symmetries in a single run.

Definition at line 56 of file CI_Hamiltonian_module.f90.

Member Function/Subroutine Documentation

procedure, public ci_hamiltonian_module::target_ci_hamiltonian::build_hamiltonian

Definition at line 61 of file CI_Hamiltonian_module.f90.

procedure, public ci_hamiltonian_module::target_ci_hamiltonian::initialize

Definition at line 60 of file CI_Hamiltonian_module.f90.

integer ci_hamiltonian_module::target_ci_hamiltonian::csf_skip

private

The CSF index stride.

Definition at line 58 of file CI_Hamiltonian_module.f90.

integer ci_hamiltonian_module::target_ci_hamiltonian::target_symmetry

private

The target symmetry hamiltonian to compute.

Definition at line 57 of file CI_Hamiltonian_module.f90.

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

/home/jakub/Dokumenty/codes/ukrmol-in-git/source/mpi-ci-diag/Modules/Hamiltonian/CI_Hamiltonian_module.f90