atom_types::atom_orbitals Type Reference

Holds atomic orbitals and energies. More...

Data Fields
real(kind=dp), dimension(:, :, :), pointer	wfn => NULL()
real(kind=dp), dimension(:, :, :), pointer	wfna => NULL()
real(kind=dp), dimension(:, :, :), pointer	wfnb => NULL()
real(kind=dp), dimension(:, :, :), pointer	pmat => NULL()
real(kind=dp), dimension(:, :, :), pointer	pmata => NULL()
real(kind=dp), dimension(:, :, :), pointer	pmatb => NULL()
real(kind=dp), dimension(:, :), pointer	ener => NULL()
real(kind=dp), dimension(:, :), pointer	enera => NULL()
real(kind=dp), dimension(:, :), pointer	enerb => NULL()
real(kind=dp), dimension(:, :, :), pointer	refene => NULL()
real(kind=dp), dimension(:, :, :), pointer	refchg => NULL()
real(kind=dp), dimension(:, :, :), pointer	refnod => NULL()
real(kind=dp), dimension(:, :, :), pointer	wrefene => NULL()
real(kind=dp), dimension(:, :, :), pointer	wrefchg => NULL()
real(kind=dp), dimension(:, :, :), pointer	wrefnod => NULL()
real(kind=dp), dimension(:, :, :), pointer	crefene => NULL()
real(kind=dp), dimension(:, :, :), pointer	crefchg => NULL()
real(kind=dp), dimension(:, :, :), pointer	crefnod => NULL()
real(kind=dp), dimension(:, :), pointer	wpsir0 => NULL()
real(kind=dp), dimension(:, :), pointer	tpsir0 => NULL()
real(kind=dp), dimension(:, :, :), pointer	rcmax => NULL()
character(len=2), dimension(:, :, :), pointer	reftype => NULL()

Detailed Description

Holds atomic orbitals and energies.

Definition at line 234 of file atom_types.F.

Field Documentation

wfn

real(kind=dp), dimension(:, :, :), pointer atom_types::atom_orbitals::wfn => NULL()

Definition at line 235 of file atom_types.F.

wfna

real(kind=dp), dimension(:, :, :), pointer atom_types::atom_orbitals::wfna => NULL()

Definition at line 235 of file atom_types.F.

wfnb

real(kind=dp), dimension(:, :, :), pointer atom_types::atom_orbitals::wfnb => NULL()

Definition at line 235 of file atom_types.F.

pmat

real(kind=dp), dimension(:, :, :), pointer atom_types::atom_orbitals::pmat => NULL()

Definition at line 236 of file atom_types.F.

pmata

real(kind=dp), dimension(:, :, :), pointer atom_types::atom_orbitals::pmata => NULL()

Definition at line 236 of file atom_types.F.

pmatb

real(kind=dp), dimension(:, :, :), pointer atom_types::atom_orbitals::pmatb => NULL()

Definition at line 236 of file atom_types.F.

ener

real(kind=dp), dimension(:, :), pointer atom_types::atom_orbitals::ener => NULL()

Definition at line 237 of file atom_types.F.

enera

real(kind=dp), dimension(:, :), pointer atom_types::atom_orbitals::enera => NULL()

Definition at line 237 of file atom_types.F.

enerb

real(kind=dp), dimension(:, :), pointer atom_types::atom_orbitals::enerb => NULL()

Definition at line 237 of file atom_types.F.

refene

real(kind=dp), dimension(:, :, :), pointer atom_types::atom_orbitals::refene => NULL()

Definition at line 238 of file atom_types.F.

refchg

real(kind=dp), dimension(:, :, :), pointer atom_types::atom_orbitals::refchg => NULL()

Definition at line 238 of file atom_types.F.

refnod

real(kind=dp), dimension(:, :, :), pointer atom_types::atom_orbitals::refnod => NULL()

Definition at line 238 of file atom_types.F.

wrefene

real(kind=dp), dimension(:, :, :), pointer atom_types::atom_orbitals::wrefene => NULL()

Definition at line 239 of file atom_types.F.

wrefchg

real(kind=dp), dimension(:, :, :), pointer atom_types::atom_orbitals::wrefchg => NULL()

Definition at line 239 of file atom_types.F.

wrefnod

real(kind=dp), dimension(:, :, :), pointer atom_types::atom_orbitals::wrefnod => NULL()

Definition at line 239 of file atom_types.F.

crefene

real(kind=dp), dimension(:, :, :), pointer atom_types::atom_orbitals::crefene => NULL()

Definition at line 240 of file atom_types.F.

crefchg

real(kind=dp), dimension(:, :, :), pointer atom_types::atom_orbitals::crefchg => NULL()

Definition at line 240 of file atom_types.F.

crefnod

real(kind=dp), dimension(:, :, :), pointer atom_types::atom_orbitals::crefnod => NULL()

Definition at line 240 of file atom_types.F.

wpsir0

real(kind=dp), dimension(:, :), pointer atom_types::atom_orbitals::wpsir0 => NULL()

Definition at line 241 of file atom_types.F.

tpsir0

real(kind=dp), dimension(:, :), pointer atom_types::atom_orbitals::tpsir0 => NULL()

Definition at line 241 of file atom_types.F.

rcmax

real(kind=dp), dimension(:, :, :), pointer atom_types::atom_orbitals::rcmax => NULL()

Definition at line 242 of file atom_types.F.

reftype

character(len=2), dimension(:, :, :), pointer atom_types::atom_orbitals::reftype => NULL()

Definition at line 243 of file atom_types.F.

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

• atom_types.F