qs_dftb_types::qs_dftb_pairpot_type Type Reference

Data Fields
real(kind=dp)	dgrd
integer	ngrd
integer	ngrdcut
integer	llm
integer	n_urpoly
real(kind=dp)	urep_cut
real(kind=dp), dimension(10)	urep
integer	spdim
real(kind=dp)	s_cut
real(kind=dp), dimension(3)	srep
real(kind=dp), dimension(:, :), pointer	spxr
real(kind=dp), dimension(:, :), pointer	scoeff
real(kind=dp), dimension(2)	surr
real(kind=dp), dimension(:, :), pointer	fmat
real(kind=dp), dimension(:, :), pointer	smat
real(kind=dp)	xij
real(kind=dp)	dij
real(kind=dp)	x0ij
real(kind=dp)	a
real(kind=dp)	b
real(kind=dp)	c

Detailed Description

Definition at line 47 of file qs_dftb_types.F.

Field Documentation

dgrd

real(kind=dp) qs_dftb_types::qs_dftb_pairpot_type::dgrd

Definition at line 48 of file qs_dftb_types.F.

ngrd

integer qs_dftb_types::qs_dftb_pairpot_type::ngrd

Definition at line 49 of file qs_dftb_types.F.

ngrdcut

integer qs_dftb_types::qs_dftb_pairpot_type::ngrdcut

Definition at line 50 of file qs_dftb_types.F.

llm

integer qs_dftb_types::qs_dftb_pairpot_type::llm

Definition at line 51 of file qs_dftb_types.F.

n_urpoly

integer qs_dftb_types::qs_dftb_pairpot_type::n_urpoly

Definition at line 52 of file qs_dftb_types.F.

urep_cut

real(kind=dp) qs_dftb_types::qs_dftb_pairpot_type::urep_cut

Definition at line 53 of file qs_dftb_types.F.

urep

real(kind=dp), dimension(10) qs_dftb_types::qs_dftb_pairpot_type::urep

Definition at line 54 of file qs_dftb_types.F.

spdim

integer qs_dftb_types::qs_dftb_pairpot_type::spdim

Definition at line 56 of file qs_dftb_types.F.

s_cut

real(kind=dp) qs_dftb_types::qs_dftb_pairpot_type::s_cut

Definition at line 58 of file qs_dftb_types.F.

srep

real(kind=dp), dimension(3) qs_dftb_types::qs_dftb_pairpot_type::srep

Definition at line 59 of file qs_dftb_types.F.

spxr

real(kind=dp), dimension(:, :), pointer qs_dftb_types::qs_dftb_pairpot_type::spxr

Definition at line 60 of file qs_dftb_types.F.

scoeff

real(kind=dp), dimension(:, :), pointer qs_dftb_types::qs_dftb_pairpot_type::scoeff

Definition at line 61 of file qs_dftb_types.F.

surr

real(kind=dp), dimension(2) qs_dftb_types::qs_dftb_pairpot_type::surr

Definition at line 62 of file qs_dftb_types.F.

fmat

real(kind=dp), dimension(:, :), pointer qs_dftb_types::qs_dftb_pairpot_type::fmat

Definition at line 63 of file qs_dftb_types.F.

smat

real(kind=dp), dimension(:, :), pointer qs_dftb_types::qs_dftb_pairpot_type::smat

Definition at line 64 of file qs_dftb_types.F.

xij

real(kind=dp) qs_dftb_types::qs_dftb_pairpot_type::xij

Definition at line 66 of file qs_dftb_types.F.

dij

real(kind=dp) qs_dftb_types::qs_dftb_pairpot_type::dij

Definition at line 66 of file qs_dftb_types.F.

x0ij

real(kind=dp) qs_dftb_types::qs_dftb_pairpot_type::x0ij

Definition at line 67 of file qs_dftb_types.F.

a

real(kind=dp) qs_dftb_types::qs_dftb_pairpot_type::a

Definition at line 68 of file qs_dftb_types.F.

b

real(kind=dp) qs_dftb_types::qs_dftb_pairpot_type::b

Definition at line 68 of file qs_dftb_types.F.

c

real(kind=dp) qs_dftb_types::qs_dftb_pairpot_type::c

Definition at line 68 of file qs_dftb_types.F.

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

• qs_dftb_types.F