Detailed Description

Definition at line 191 of file lcao.F90.

Private Attributes
integer	mode

logical	complex_ylms
	whether to use real or complex Ylms More...

logical	initialized
	are k, s and v1 matrices filled? More...

integer	norbs
	number of orbitals used More...

integer	maxorbs
	largest number of orbitals that could be used More...

integer, dimension(:), allocatable	atom

integer, dimension(:), allocatable	level

integer, dimension(:), allocatable	ddim

logical	alternative

logical	derivative

integer, dimension(:, :), allocatable	cst

integer, dimension(:, :), allocatable	ck

real(4), dimension(:, :, :, :), allocatable	dbuff_single
	single-precision buffer More...

complex(4), dimension(:, :, :, :), allocatable	zbuff_single
	single-precision buffer More...

real(real64), dimension(:, :, :, :), allocatable	dbuff

complex(real64), dimension(:, :, :, :), allocatable	zbuff

logical	save_memory

logical	initialized_orbitals

real(real64)	orbital_scale_factor

logical, dimension(:), allocatable	is_empty
	For optimization purposes. More...

logical	keep_orb
	For the alternative LCAO. More...

real(real64), dimension(:), allocatable	radius
	The localization radius of each atom orbitals. More...

real(real64)	lapdist
	This is the extra distance that the Laplacian adds to the localization radius. More...

integer	mult
	The number of basis orbitals per atomic function (with derivatives is 2, 1 otherwise). More...

integer	maxorb
	The maximum value of the orbitals over all atoms. More...

integer, dimension(:), allocatable	basis_atom
	The following functions map between a basis index and atom/orbital index. More...

integer, dimension(:), allocatable	basis_orb
	The orbital that corresponds to a certain basis index. More...

integer, dimension(:, :), allocatable	atom_orb_basis
	The basis index that corresponds to a certain atom and orbital. More...

integer, dimension(:), allocatable	norb_atom
	The number of orbitals per atom including mult. More...

logical	parallel
	Whether the LCAO is done in parallel. More...

integer, dimension(1:2)	lsize

integer, dimension(1:2)	nproc

integer, dimension(1:2)	myroc

integer, dimension(1:blacs_dlen)	desc

logical, dimension(:), allocatable	calc_atom

real(real64)	diag_tol

type(submesh_t), dimension(:), allocatable	sphere

type(batch_t), dimension(:), allocatable	orbitals

logical, dimension(:), allocatable	is_orbital_initialized
	array to store which orbitals are already initialized More...

integer	gmd_opt
	Guess magnetization option. More...

Member Data Documentation

◆ mode

integer lcao_oct_m::lcao_t::mode

private

Definition at line 193 of file lcao.F90.

◆ complex_ylms

logical lcao_oct_m::lcao_t::complex_ylms

private

whether to use real or complex Ylms

Definition at line 194 of file lcao.F90.

◆ initialized

logical lcao_oct_m::lcao_t::initialized

private

are k, s and v1 matrices filled?

Definition at line 195 of file lcao.F90.

◆ norbs

integer lcao_oct_m::lcao_t::norbs

private

number of orbitals used

Definition at line 196 of file lcao.F90.

◆ maxorbs

integer lcao_oct_m::lcao_t::maxorbs

private

largest number of orbitals that could be used

Definition at line 197 of file lcao.F90.

◆ atom

integer, dimension(:), allocatable lcao_oct_m::lcao_t::atom

private

Definition at line 198 of file lcao.F90.

◆ level

integer, dimension(:), allocatable lcao_oct_m::lcao_t::level

private

Definition at line 199 of file lcao.F90.

◆ ddim

integer, dimension(:), allocatable lcao_oct_m::lcao_t::ddim

private

Definition at line 200 of file lcao.F90.

◆ alternative

logical lcao_oct_m::lcao_t::alternative

private

Definition at line 201 of file lcao.F90.

◆ derivative

logical lcao_oct_m::lcao_t::derivative

private

Definition at line 202 of file lcao.F90.

◆ cst

integer, dimension(:, :), allocatable lcao_oct_m::lcao_t::cst

private

Definition at line 203 of file lcao.F90.

◆ ck

integer, dimension(:, :), allocatable lcao_oct_m::lcao_t::ck

private

Definition at line 204 of file lcao.F90.

◆ dbuff_single

real(4), dimension(:, :, :, :), allocatable lcao_oct_m::lcao_t::dbuff_single

private

single-precision buffer

Definition at line 205 of file lcao.F90.

◆ zbuff_single

complex(4), dimension(:, :, :, :), allocatable lcao_oct_m::lcao_t::zbuff_single

private

single-precision buffer

Definition at line 206 of file lcao.F90.

◆ dbuff

real(real64), dimension(:, :, :, :), allocatable lcao_oct_m::lcao_t::dbuff

private

Definition at line 207 of file lcao.F90.

◆ zbuff

complex(real64), dimension(:, :, :, :), allocatable lcao_oct_m::lcao_t::zbuff

private

Definition at line 208 of file lcao.F90.

◆ save_memory

logical lcao_oct_m::lcao_t::save_memory

private

Definition at line 209 of file lcao.F90.

◆ initialized_orbitals

logical lcao_oct_m::lcao_t::initialized_orbitals

private

Definition at line 210 of file lcao.F90.

◆ orbital_scale_factor

real(real64) lcao_oct_m::lcao_t::orbital_scale_factor

private

Definition at line 211 of file lcao.F90.

◆ is_empty

logical, dimension(:), allocatable lcao_oct_m::lcao_t::is_empty

private

For optimization purposes.

True if the submesh contains zero point.

Definition at line 214 of file lcao.F90.

◆ keep_orb

logical lcao_oct_m::lcao_t::keep_orb

private

For the alternative LCAO.

Whether we keep orbitals in memory.

Definition at line 219 of file lcao.F90.

◆ radius

real(real64), dimension(:), allocatable lcao_oct_m::lcao_t::radius

private

The localization radius of each atom orbitals.

Definition at line 220 of file lcao.F90.

◆ lapdist

real(real64) lcao_oct_m::lcao_t::lapdist

private

This is the extra distance that the Laplacian adds to the localization radius.

Definition at line 221 of file lcao.F90.

◆ mult

integer lcao_oct_m::lcao_t::mult

private

The number of basis orbitals per atomic function (with derivatives is 2, 1 otherwise).

Definition at line 222 of file lcao.F90.

◆ maxorb

integer lcao_oct_m::lcao_t::maxorb

private

The maximum value of the orbitals over all atoms.

Definition at line 223 of file lcao.F90.

◆ basis_atom

integer, dimension(:), allocatable lcao_oct_m::lcao_t::basis_atom

private

The following functions map between a basis index and atom/orbital index.

The atom that corresponds to a certain basis index

Definition at line 225 of file lcao.F90.

◆ basis_orb

integer, dimension(:), allocatable lcao_oct_m::lcao_t::basis_orb

private

The orbital that corresponds to a certain basis index.

Definition at line 226 of file lcao.F90.

◆ atom_orb_basis

integer, dimension(:, :), allocatable lcao_oct_m::lcao_t::atom_orb_basis

private

The basis index that corresponds to a certain atom and orbital.

Definition at line 227 of file lcao.F90.

◆ norb_atom

integer, dimension(:), allocatable lcao_oct_m::lcao_t::norb_atom

private

The number of orbitals per atom including mult.

Definition at line 228 of file lcao.F90.

◆ parallel

logical lcao_oct_m::lcao_t::parallel

private

Whether the LCAO is done in parallel.

Definition at line 229 of file lcao.F90.

◆ lsize

integer, dimension(1:2) lcao_oct_m::lcao_t::lsize

private

Definition at line 230 of file lcao.F90.

◆ nproc

integer, dimension(1:2) lcao_oct_m::lcao_t::nproc

private

Definition at line 231 of file lcao.F90.

◆ myroc

integer, dimension(1:2) lcao_oct_m::lcao_t::myroc

private

Definition at line 232 of file lcao.F90.

◆ desc

integer, dimension(1:blacs_dlen) lcao_oct_m::lcao_t::desc

private

Definition at line 233 of file lcao.F90.

◆ calc_atom

logical, dimension(:), allocatable lcao_oct_m::lcao_t::calc_atom

private

Definition at line 234 of file lcao.F90.

◆ diag_tol

real(real64) lcao_oct_m::lcao_t::diag_tol

private

Definition at line 235 of file lcao.F90.

◆ sphere

type(submesh_t), dimension(:), allocatable lcao_oct_m::lcao_t::sphere

private

Definition at line 236 of file lcao.F90.

◆ orbitals

type(batch_t), dimension(:), allocatable lcao_oct_m::lcao_t::orbitals

private

Definition at line 237 of file lcao.F90.

◆ is_orbital_initialized

logical, dimension(:), allocatable lcao_oct_m::lcao_t::is_orbital_initialized

private

array to store which orbitals are already initialized

Definition at line 238 of file lcao.F90.

◆ gmd_opt

integer lcao_oct_m::lcao_t::gmd_opt

private

Guess magnetization option.

Definition at line 240 of file lcao.F90.

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

scf/lcao.F90

Detailed Description

Private Attributes

Member Data Documentation

◆ mode

◆ complex_ylms

◆ initialized

◆ norbs

◆ maxorbs

◆ atom

◆ level

◆ ddim

◆ alternative

◆ derivative

◆ cst

◆ ck

◆ dbuff_single

◆ zbuff_single

◆ dbuff

◆ zbuff

◆ save_memory

◆ initialized_orbitals

◆ orbital_scale_factor

◆ is_empty

◆ keep_orb

◆ radius

◆ lapdist

◆ mult

◆ maxorb

◆ basis_atom

◆ basis_orb

◆ atom_orb_basis

◆ norb_atom

◆ parallel

◆ lsize

◆ nproc

◆ myroc

◆ desc

◆ calc_atom

◆ diag_tol

◆ sphere

◆ orbitals

◆ is_orbital_initialized

◆ gmd_opt