qs_active_space_types::eri_type Type Reference

Public Member Functions
procedure	eri_foreach (this, nspin, active_orbitals, fobj, spin1, spin2)
	Calls the provided function for each element in the ERI.

Data Fields
integer	method = 0
integer	operator = 0
real(kind=dp)	operator_parameter = 0.0_dp
integer, dimension(3)	periodicity = 0
real(kind=dp)	cutoff_radius = 0.0_dp
real(kind=dp)	eps_integral = 0.0_dp
type(eri_gpw_r3d_rs_type)	eri_gpw = eri_gpw_r3d_rs_type()
type(dbcsr_csr_p_type), dimension(:), pointer	eri => NULL()
integer	norb = 0

Detailed Description

Definition at line 54 of file qs_active_space_types.F.

Member Function/Subroutine Documentation

eri_foreach()

procedure qs_active_space_types::eri_type::eri_foreach	(	class(eri_type), intent(in)	this,
		integer	nspin,
		integer, dimension(:, :), intent(in)	active_orbitals,
		class(eri_type_eri_element_func)	fobj,
		integer, optional	spin1,
		integer, optional	spin2
	)

Calls the provided function for each element in the ERI.

Parameters

this	object reference
nspin	The spin number
active_orbitals	the active orbital indices
fobj	The function object from which to call func(i, j, k, l, val)
spin1	the first spin value
spin2	the second spin value

History

04.2016 created [JHU] 06.2016 factored out from qs_a_s_methods:fcidump [TMU]

Note

Calls MPI, must be executed on all ranks.

Definition at line 67 of file qs_active_space_types.F.

Field Documentation

method

integer qs_active_space_types::eri_type::method = 0

Definition at line 55 of file qs_active_space_types.F.

operator

integer qs_active_space_types::eri_type::operator = 0

Definition at line 56 of file qs_active_space_types.F.

operator_parameter

real(kind=dp) qs_active_space_types::eri_type::operator_parameter = 0.0_dp

Definition at line 57 of file qs_active_space_types.F.

periodicity

integer, dimension(3) qs_active_space_types::eri_type::periodicity = 0

Definition at line 58 of file qs_active_space_types.F.

cutoff_radius

real(kind=dp) qs_active_space_types::eri_type::cutoff_radius = 0.0_dp

Definition at line 59 of file qs_active_space_types.F.

eps_integral

real(kind=dp) qs_active_space_types::eri_type::eps_integral = 0.0_dp

Definition at line 60 of file qs_active_space_types.F.

eri_gpw

type(eri_gpw_r3d_rs_type) qs_active_space_types::eri_type::eri_gpw = eri_gpw_r3d_rs_type()

Definition at line 61 of file qs_active_space_types.F.

eri

type(dbcsr_csr_p_type), dimension(:), pointer qs_active_space_types::eri_type::eri => NULL()

Definition at line 62 of file qs_active_space_types.F.

norb

integer qs_active_space_types::eri_type::norb = 0

Definition at line 64 of file qs_active_space_types.F.

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

• qs_active_space_types.F