Semi-empirical type. More...

Data Fields
integer	typ

integer	nr

integer	core_size

integer	atm_int_size

character(len=default_string_length)	name

logical	defined

logical	dorb

logical	extended_basis_set

logical	p_orbitals_on_h

integer	z

real(kind=dp)	zeff

integer	natorb

real(kind=dp), dimension(:), pointer	beta

real(kind=dp), dimension(:), pointer	sto_exponents

real(kind=dp), dimension(:), pointer	zn

type(sto_basis_set_type), pointer	basis

integer	ngauss

real(kind=dp)	eheat

real(kind=dp)	uss

real(kind=dp)	upp

real(kind=dp)	udd

real(kind=dp)	uff

real(kind=dp)	alp

real(kind=dp)	eisol

real(kind=dp)	ass

real(kind=dp)	asp

real(kind=dp)	app

real(kind=dp)	de

real(kind=dp)	acoul

real(kind=dp)	gss

real(kind=dp)	gsp

real(kind=dp)	gpp

real(kind=dp)	gp2

real(kind=dp)	gsd

real(kind=dp)	gpd

real(kind=dp)	gdd

real(kind=dp)	hsp

real(kind=dp)	dd

real(kind=dp)	qq

real(kind=dp)	am

real(kind=dp)	ad

real(kind=dp)	aq

real(kind=dp), dimension(2)	pre

real(kind=dp), dimension(2)	d

real(kind=dp), dimension(4)	fn1

real(kind=dp), dimension(4)	fn2

real(kind=dp), dimension(4)	fn3

real(kind=dp), dimension(4, 4)	bfn1

real(kind=dp), dimension(4, 4)	bfn2

real(kind=dp), dimension(4, 4)	bfn3

real(kind=dp)	f0dd

real(kind=dp)	f2dd

real(kind=dp)	f4dd

real(kind=dp)	f0sd

real(kind=dp)	f0pd

real(kind=dp)	f2pd

real(kind=dp)	g1pd

real(kind=dp)	g2sd

real(kind=dp)	g3pd

real(kind=dp), dimension(9)	ko

real(kind=dp), dimension(6)	cs

real(kind=dp), dimension(52)	onec2el

real(kind=dp), dimension(0:115)	xab

real(kind=dp), dimension(0:115)	aab

real(kind=dp)	a

real(kind=dp)	b

real(kind=dp)	c

real(kind=dp)	rho

real(kind=dp), dimension(:, :), pointer	w

type(semi_empirical_mpole_p_type), dimension(:), pointer	w_mpole

type(semi_empirical_expns3_p_type), dimension(:), pointer	expns3_int

Detailed Description

Semi-empirical type.

Definition at line 57 of file semi_empirical_types.F.

Field Documentation

◆ typ

integer semi_empirical_types::semi_empirical_type::typ

Definition at line 58 of file semi_empirical_types.F.

◆ nr

integer semi_empirical_types::semi_empirical_type::nr

Definition at line 59 of file semi_empirical_types.F.

◆ core_size

integer semi_empirical_types::semi_empirical_type::core_size

Definition at line 60 of file semi_empirical_types.F.

◆ atm_int_size

integer semi_empirical_types::semi_empirical_type::atm_int_size

Definition at line 60 of file semi_empirical_types.F.

◆ name

character(len=default_string_length) semi_empirical_types::semi_empirical_type::name

Definition at line 61 of file semi_empirical_types.F.

◆ defined

logical semi_empirical_types::semi_empirical_type::defined

Definition at line 62 of file semi_empirical_types.F.

◆ dorb

logical semi_empirical_types::semi_empirical_type::dorb

Definition at line 62 of file semi_empirical_types.F.

◆ extended_basis_set

logical semi_empirical_types::semi_empirical_type::extended_basis_set

Definition at line 62 of file semi_empirical_types.F.

◆ p_orbitals_on_h

logical semi_empirical_types::semi_empirical_type::p_orbitals_on_h

Definition at line 63 of file semi_empirical_types.F.

◆ z

integer semi_empirical_types::semi_empirical_type::z

Definition at line 64 of file semi_empirical_types.F.

◆ zeff

real(kind=dp) semi_empirical_types::semi_empirical_type::zeff

Definition at line 65 of file semi_empirical_types.F.

◆ natorb

integer semi_empirical_types::semi_empirical_type::natorb

Definition at line 66 of file semi_empirical_types.F.

◆ beta

real(kind=dp), dimension(:), pointer semi_empirical_types::semi_empirical_type::beta

Definition at line 67 of file semi_empirical_types.F.

◆ sto_exponents

real(kind=dp), dimension(:), pointer semi_empirical_types::semi_empirical_type::sto_exponents

Definition at line 68 of file semi_empirical_types.F.

◆ zn

real(kind=dp), dimension(:), pointer semi_empirical_types::semi_empirical_type::zn

Definition at line 69 of file semi_empirical_types.F.

◆ basis

type(sto_basis_set_type), pointer semi_empirical_types::semi_empirical_type::basis

Definition at line 70 of file semi_empirical_types.F.

◆ ngauss

integer semi_empirical_types::semi_empirical_type::ngauss

Definition at line 71 of file semi_empirical_types.F.

◆ eheat

real(kind=dp) semi_empirical_types::semi_empirical_type::eheat

Definition at line 72 of file semi_empirical_types.F.

◆ uss

real(kind=dp) semi_empirical_types::semi_empirical_type::uss

Definition at line 73 of file semi_empirical_types.F.

◆ upp

real(kind=dp) semi_empirical_types::semi_empirical_type::upp

Definition at line 73 of file semi_empirical_types.F.

◆ udd

real(kind=dp) semi_empirical_types::semi_empirical_type::udd

Definition at line 73 of file semi_empirical_types.F.

◆ uff

real(kind=dp) semi_empirical_types::semi_empirical_type::uff

Definition at line 73 of file semi_empirical_types.F.

◆ alp

real(kind=dp) semi_empirical_types::semi_empirical_type::alp

Definition at line 74 of file semi_empirical_types.F.

◆ eisol

real(kind=dp) semi_empirical_types::semi_empirical_type::eisol

Definition at line 75 of file semi_empirical_types.F.

◆ ass

real(kind=dp) semi_empirical_types::semi_empirical_type::ass

Definition at line 76 of file semi_empirical_types.F.

◆ asp

real(kind=dp) semi_empirical_types::semi_empirical_type::asp

Definition at line 76 of file semi_empirical_types.F.

◆ app

real(kind=dp) semi_empirical_types::semi_empirical_type::app

Definition at line 76 of file semi_empirical_types.F.

◆ de

real(kind=dp) semi_empirical_types::semi_empirical_type::de

Definition at line 76 of file semi_empirical_types.F.

◆ acoul

real(kind=dp) semi_empirical_types::semi_empirical_type::acoul

Definition at line 76 of file semi_empirical_types.F.

◆ gss

real(kind=dp) semi_empirical_types::semi_empirical_type::gss

Definition at line 77 of file semi_empirical_types.F.

◆ gsp

real(kind=dp) semi_empirical_types::semi_empirical_type::gsp

Definition at line 77 of file semi_empirical_types.F.

◆ gpp

real(kind=dp) semi_empirical_types::semi_empirical_type::gpp

Definition at line 77 of file semi_empirical_types.F.

◆ gp2

real(kind=dp) semi_empirical_types::semi_empirical_type::gp2

Definition at line 77 of file semi_empirical_types.F.

◆ gsd

real(kind=dp) semi_empirical_types::semi_empirical_type::gsd

Definition at line 78 of file semi_empirical_types.F.

◆ gpd

real(kind=dp) semi_empirical_types::semi_empirical_type::gpd

Definition at line 78 of file semi_empirical_types.F.

◆ gdd

real(kind=dp) semi_empirical_types::semi_empirical_type::gdd

Definition at line 78 of file semi_empirical_types.F.

◆ hsp

real(kind=dp) semi_empirical_types::semi_empirical_type::hsp

Definition at line 79 of file semi_empirical_types.F.

◆ dd

real(kind=dp) semi_empirical_types::semi_empirical_type::dd

Definition at line 80 of file semi_empirical_types.F.

◆ qq

real(kind=dp) semi_empirical_types::semi_empirical_type::qq

Definition at line 80 of file semi_empirical_types.F.

◆ am

real(kind=dp) semi_empirical_types::semi_empirical_type::am

Definition at line 80 of file semi_empirical_types.F.

◆ ad

real(kind=dp) semi_empirical_types::semi_empirical_type::ad

Definition at line 80 of file semi_empirical_types.F.

◆ aq

real(kind=dp) semi_empirical_types::semi_empirical_type::aq

Definition at line 80 of file semi_empirical_types.F.

◆ pre

real(kind=dp), dimension(2) semi_empirical_types::semi_empirical_type::pre

Definition at line 81 of file semi_empirical_types.F.

◆ d

real(kind=dp), dimension(2) semi_empirical_types::semi_empirical_type::d

Definition at line 81 of file semi_empirical_types.F.

◆ fn1

real(kind=dp), dimension(4) semi_empirical_types::semi_empirical_type::fn1

Definition at line 82 of file semi_empirical_types.F.

◆ fn2

real(kind=dp), dimension(4) semi_empirical_types::semi_empirical_type::fn2

Definition at line 82 of file semi_empirical_types.F.

◆ fn3

real(kind=dp), dimension(4) semi_empirical_types::semi_empirical_type::fn3

Definition at line 82 of file semi_empirical_types.F.

◆ bfn1

real(kind=dp), dimension(4, 4) semi_empirical_types::semi_empirical_type::bfn1

Definition at line 83 of file semi_empirical_types.F.

◆ bfn2

real(kind=dp), dimension(4, 4) semi_empirical_types::semi_empirical_type::bfn2

Definition at line 83 of file semi_empirical_types.F.

◆ bfn3

real(kind=dp), dimension(4, 4) semi_empirical_types::semi_empirical_type::bfn3

Definition at line 83 of file semi_empirical_types.F.

◆ f0dd

real(kind=dp) semi_empirical_types::semi_empirical_type::f0dd

Definition at line 84 of file semi_empirical_types.F.

◆ f2dd

real(kind=dp) semi_empirical_types::semi_empirical_type::f2dd

Definition at line 84 of file semi_empirical_types.F.

◆ f4dd

real(kind=dp) semi_empirical_types::semi_empirical_type::f4dd

Definition at line 84 of file semi_empirical_types.F.

◆ f0sd

real(kind=dp) semi_empirical_types::semi_empirical_type::f0sd

Definition at line 84 of file semi_empirical_types.F.

◆ f0pd

real(kind=dp) semi_empirical_types::semi_empirical_type::f0pd

Definition at line 84 of file semi_empirical_types.F.

◆ f2pd

real(kind=dp) semi_empirical_types::semi_empirical_type::f2pd

Definition at line 84 of file semi_empirical_types.F.

◆ g1pd

real(kind=dp) semi_empirical_types::semi_empirical_type::g1pd

Definition at line 84 of file semi_empirical_types.F.

◆ g2sd

real(kind=dp) semi_empirical_types::semi_empirical_type::g2sd

Definition at line 84 of file semi_empirical_types.F.

◆ g3pd

real(kind=dp) semi_empirical_types::semi_empirical_type::g3pd

Definition at line 84 of file semi_empirical_types.F.

◆ ko

real(kind=dp), dimension(9) semi_empirical_types::semi_empirical_type::ko

Definition at line 86 of file semi_empirical_types.F.

◆ cs

real(kind=dp), dimension(6) semi_empirical_types::semi_empirical_type::cs

Definition at line 87 of file semi_empirical_types.F.

◆ onec2el

real(kind=dp), dimension(52) semi_empirical_types::semi_empirical_type::onec2el

Definition at line 88 of file semi_empirical_types.F.

◆ xab

real(kind=dp), dimension(0:115) semi_empirical_types::semi_empirical_type::xab

Definition at line 90 of file semi_empirical_types.F.

◆ aab

real(kind=dp), dimension(0:115) semi_empirical_types::semi_empirical_type::aab

Definition at line 91 of file semi_empirical_types.F.

◆ a

real(kind=dp) semi_empirical_types::semi_empirical_type::a

Definition at line 92 of file semi_empirical_types.F.

◆ b

real(kind=dp) semi_empirical_types::semi_empirical_type::b

Definition at line 92 of file semi_empirical_types.F.

◆ c

real(kind=dp) semi_empirical_types::semi_empirical_type::c

Definition at line 92 of file semi_empirical_types.F.

◆ rho

real(kind=dp) semi_empirical_types::semi_empirical_type::rho

Definition at line 92 of file semi_empirical_types.F.

◆ w

real(kind=dp), dimension(:, :), pointer semi_empirical_types::semi_empirical_type::w

Definition at line 94 of file semi_empirical_types.F.

◆ w_mpole

type(semi_empirical_mpole_p_type), dimension(:), pointer semi_empirical_types::semi_empirical_type::w_mpole

Definition at line 96 of file semi_empirical_types.F.

◆ expns3_int

type(semi_empirical_expns3_p_type), dimension(:), pointer semi_empirical_types::semi_empirical_type::expns3_int

Definition at line 99 of file semi_empirical_types.F.

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

semi_empirical_types.F

Data Fields

Detailed Description

Field Documentation

◆ typ

◆ nr

◆ core_size

◆ atm_int_size

◆ name

◆ defined

◆ dorb

◆ extended_basis_set

◆ p_orbitals_on_h

◆ z

◆ zeff

◆ natorb

◆ beta

◆ sto_exponents

◆ zn

◆ basis

◆ ngauss

◆ eheat

◆ uss

◆ upp

◆ udd

◆ uff

◆ alp

◆ eisol

◆ ass

◆ asp

◆ app

◆ de

◆ acoul

◆ gss

◆ gsp

◆ gpp

◆ gp2

◆ gsd

◆ gpd

◆ gdd

◆ hsp

◆ dd

◆ qq

◆ am

◆ ad

◆ aq

◆ pre

◆ d

◆ fn1

◆ fn2

◆ fn3

◆ bfn1

◆ bfn2

◆ bfn3

◆ f0dd

◆ f2dd

◆ f4dd

◆ f0sd

◆ f0pd

◆ f2pd

◆ g1pd

◆ g2sd

◆ g3pd

◆ ko

◆ cs

◆ onec2el

◆ xab

◆ aab

◆ a

◆ b

◆ c

◆ rho

◆ w

◆ w_mpole

◆ expns3_int