Keeps information about a specific k-point. More...

Data Fields
integer	nkpoint

real(kind=dp)	wkp

real(kind=dp), dimension(3)	xkp

logical	is_local

type(mo_set_type), dimension(:, :), pointer	mos

type(cp_fm_type), dimension(:, :), pointer	pmat

type(cp_fm_type), dimension(:, :), pointer	wmat

type(cp_fm_type), dimension(:, :), pointer	smat

type(cp_fm_type), dimension(:, :), pointer	amat

Detailed Description

Keeps information about a specific k-point.

Parameters

nkpoint	the kpoint index
wkp	weight of this kpoint
xkp	kpoint coordinates in units of b-vector
is_local	if this kpoint is calculated on a single thread
mos	associated MOs (r/i,spin)
pmat	associated density matrix (r/i,spin)
wmat	associated energy weighted density matrix (r/i,spin)
smat	associated overlap matrix (for ADMM) (r/i,spin)
amat	associated ADMM basis projection matrix (r/i,spin)

Author: JGH

Definition at line 72 of file kpoint_types.F.

Field Documentation

◆ nkpoint

integer kpoint_types::kpoint_env_type::nkpoint

Definition at line 73 of file kpoint_types.F.

◆ wkp

real(kind=dp) kpoint_types::kpoint_env_type::wkp

Definition at line 74 of file kpoint_types.F.

◆ xkp

real(kind=dp), dimension(3) kpoint_types::kpoint_env_type::xkp

Definition at line 75 of file kpoint_types.F.

◆ is_local

logical kpoint_types::kpoint_env_type::is_local

Definition at line 76 of file kpoint_types.F.

◆ mos

type(mo_set_type), dimension(:, :), pointer kpoint_types::kpoint_env_type::mos

Definition at line 77 of file kpoint_types.F.

◆ pmat

type(cp_fm_type), dimension(:, :), pointer kpoint_types::kpoint_env_type::pmat

Definition at line 78 of file kpoint_types.F.

◆ wmat

type(cp_fm_type), dimension(:, :), pointer kpoint_types::kpoint_env_type::wmat

Definition at line 79 of file kpoint_types.F.

◆ smat

type(cp_fm_type), dimension(:, :), pointer kpoint_types::kpoint_env_type::smat

Definition at line 80 of file kpoint_types.F.

◆ amat

type(cp_fm_type), dimension(:, :), pointer kpoint_types::kpoint_env_type::amat

Definition at line 81 of file kpoint_types.F.

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

kpoint_types.F

Data Fields