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

Data Fields
integer	nkpoint = -1
real(kind=dp)	wkp = 0.0_dp
real(kind=dp), dimension(3)	xkp = 0.0_dp
logical	is_local = .FALSE.
type(mo_set_type), dimension(:), pointer	mos => NULL()
logical	mos_prefilled = .FALSE.
type(cp_fm_type), dimension(:, :), pointer	pmat => NULL()
type(cp_fm_type), dimension(:, :), pointer	wmat => NULL()
type(cp_fm_type)	smat
type(cp_fm_type)	amat
type(cp_cfm_type)	csmat
type(cp_cfm_type)	camat
type(cp_fm_type), dimension(:, :), pointer	ot_hmat => NULL()
type(cp_fm_type), dimension(:), pointer	ot_smat => NULL()
type(cp_fm_type), dimension(:), pointer	ot_tmat => NULL()
type(cp_fm_type)	shalf
type(cp_cfm_type)	cshalf
type(cp_fm_type)	lowdin_b
type(cp_fm_type)	lowdin_work
type(cp_cfm_type)	lowdin_cb
type(cp_cfm_type)	lowdin_cwork
type(cp_cfm_type)	lowdin_evec
real(dp), dimension(:), allocatable	lowdin_sqrt
type(local_gemm_ctxt_type)	lowdin_gemm

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 (spin); complex coefficients use native CFM storage
mos_prefilled	the MOS hold meaningful coefficients (refilled and reorthogonalized by wavefunction extrapolation for the current geometry) rather than being only allocated
pmat	associated density matrix (r/i,spin)
wmat	associated energy weighted density matrix (r/i,spin)
smat	real ADMM auxiliary overlap matrix
amat	real ADMM basis projection matrix
csmat	complex ADMM auxiliary overlap matrix
camat	complex ADMM basis projection matrix
ot_hmat	channel-local Kohn-Sham matrix for k-point OT (r/i,spin)
ot_smat	channel-local overlap matrix for k-point OT (r/i)
ot_tmat	channel-local kinetic-energy matrix for k-point OT (r/i)
shalf	S(K)^(1/2) DFT+U Lowdin method (real wfn)
cshalf	S(K)^(1/2) DFT+U Lowdin method (complex wfn)

Author: JGH

Definition at line 94 of file kpoint_types.F.

Field Documentation

◆ nkpoint

integer kpoint_types::kpoint_env_type::nkpoint = -1

Definition at line 95 of file kpoint_types.F.

◆ wkp

real(kind=dp) kpoint_types::kpoint_env_type::wkp = 0.0_dp

Definition at line 96 of file kpoint_types.F.

◆ xkp

real(kind=dp), dimension(3) kpoint_types::kpoint_env_type::xkp = 0.0_dp

Definition at line 97 of file kpoint_types.F.

◆ is_local

logical kpoint_types::kpoint_env_type::is_local = .FALSE.

Definition at line 98 of file kpoint_types.F.

◆ mos

type(mo_set_type), dimension(:), pointer kpoint_types::kpoint_env_type::mos => NULL()

Definition at line 99 of file kpoint_types.F.

◆ mos_prefilled

logical kpoint_types::kpoint_env_type::mos_prefilled = .FALSE.

Definition at line 100 of file kpoint_types.F.

◆ pmat

type(cp_fm_type), dimension(:, :), pointer kpoint_types::kpoint_env_type::pmat => NULL()

Definition at line 101 of file kpoint_types.F.

◆ wmat

type(cp_fm_type), dimension(:, :), pointer kpoint_types::kpoint_env_type::wmat => NULL()

Definition at line 102 of file kpoint_types.F.

◆ smat

type(cp_fm_type) kpoint_types::kpoint_env_type::smat

Definition at line 103 of file kpoint_types.F.

◆ amat

type(cp_fm_type) kpoint_types::kpoint_env_type::amat

Definition at line 103 of file kpoint_types.F.

◆ csmat

type(cp_cfm_type) kpoint_types::kpoint_env_type::csmat

Definition at line 104 of file kpoint_types.F.

◆ camat

type(cp_cfm_type) kpoint_types::kpoint_env_type::camat

Definition at line 104 of file kpoint_types.F.

◆ ot_hmat

type(cp_fm_type), dimension(:, :), pointer kpoint_types::kpoint_env_type::ot_hmat => NULL()

Definition at line 105 of file kpoint_types.F.

◆ ot_smat

type(cp_fm_type), dimension(:), pointer kpoint_types::kpoint_env_type::ot_smat => NULL()

Definition at line 106 of file kpoint_types.F.

◆ ot_tmat

type(cp_fm_type), dimension(:), pointer kpoint_types::kpoint_env_type::ot_tmat => NULL()

Definition at line 107 of file kpoint_types.F.

◆ shalf

type(cp_fm_type) kpoint_types::kpoint_env_type::shalf

Definition at line 108 of file kpoint_types.F.

◆ cshalf

type(cp_cfm_type) kpoint_types::kpoint_env_type::cshalf

Definition at line 109 of file kpoint_types.F.

◆ lowdin_b

type(cp_fm_type) kpoint_types::kpoint_env_type::lowdin_b

Definition at line 111 of file kpoint_types.F.

◆ lowdin_work

type(cp_fm_type) kpoint_types::kpoint_env_type::lowdin_work

Definition at line 111 of file kpoint_types.F.

◆ lowdin_cb

type(cp_cfm_type) kpoint_types::kpoint_env_type::lowdin_cb

Definition at line 112 of file kpoint_types.F.

◆ lowdin_cwork

type(cp_cfm_type) kpoint_types::kpoint_env_type::lowdin_cwork