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Data Fields
semi_empirical_types::semi_empirical_type Type Reference

Semi-empirical type. More...

Data Fields

integer typ = -1
 
integer nr = -1
 
integer core_size = -1
 
integer atm_int_size = -1
 
character(len=default_string_length) name = ""
 
logical defined = .FALSE.
 
logical dorb = .FALSE.
 
logical extended_basis_set = .FALSE.
 
logical p_orbitals_on_h = .FALSE.
 
integer z = -1
 
real(kind=dp) zeff = -1.0_dp
 
integer natorb = -1
 
real(kind=dp), dimension(:), pointer beta => NULL()
 
real(kind=dp), dimension(:), pointer sto_exponents => NULL()
 
real(kind=dp), dimension(:), pointer zn => NULL()
 
type(sto_basis_set_type), pointer basis => NULL()
 
integer ngauss = -1
 
real(kind=dp) eheat = -1.0_dp
 
real(kind=dp) uss = -1.0_dp
 
real(kind=dp) upp = -1.0_dp
 
real(kind=dp) udd = -1.0_dp
 
real(kind=dp) uff = -1.0_dp
 
real(kind=dp) alp = -1.0_dp
 
real(kind=dp) eisol = -1.0_dp
 
real(kind=dp) ass = -1.0_dp
 
real(kind=dp) asp = -1.0_dp
 
real(kind=dp) app = -1.0_dp
 
real(kind=dp) de = -1.0_dp
 
real(kind=dp) acoul = -1.0_dp
 
real(kind=dp) gss = -1.0_dp
 
real(kind=dp) gsp = -1.0_dp
 
real(kind=dp) gpp = -1.0_dp
 
real(kind=dp) gp2 = -1.0_dp
 
real(kind=dp) gsd = -1.0_dp
 
real(kind=dp) gpd = -1.0_dp
 
real(kind=dp) gdd = -1.0_dp
 
real(kind=dp) hsp = -1.0_dp
 
real(kind=dp) dd = -1.0_dp
 
real(kind=dp) qq = -1.0_dp
 
real(kind=dp) am = -1.0_dp
 
real(kind=dp) ad = -1.0_dp
 
real(kind=dp) aq = -1.0_dp
 
real(kind=dp), dimension(2) pre = -1.0_dp
 
real(kind=dp), dimension(2) d = -1.0_dp
 
real(kind=dp), dimension(4) fn1 = -1.0_dp
 
real(kind=dp), dimension(4) fn2 = -1.0_dp
 
real(kind=dp), dimension(4) fn3 = -1.0_dp
 
real(kind=dp), dimension(4, 4) bfn1 = -1.0_dp
 
real(kind=dp), dimension(4, 4) bfn2 = -1.0_dp
 
real(kind=dp), dimension(4, 4) bfn3 = -1.0_dp
 
real(kind=dp) f0dd = -1.0_dp
 
real(kind=dp) f2dd = -1.0_dp
 
real(kind=dp) f4dd = -1.0_dp
 
real(kind=dp) f0sd = -1.0_dp
 
real(kind=dp) f0pd = -1.0_dp
 
real(kind=dp) f2pd = -1.0_dp
 
real(kind=dp) g1pd = -1.0_dp
 
real(kind=dp) g2sd = -1.0_dp
 
real(kind=dp) g3pd = -1.0_dp
 
real(kind=dp), dimension(9) ko = -1.0_dp
 
real(kind=dp), dimension(6) cs = -1.0_dp
 
real(kind=dp), dimension(52) onec2el = -1.0_dp
 
real(kind=dp), dimension(0:115) xab = -1.0_dp
 
real(kind=dp), dimension(0:115) aab = -1.0_dp
 
real(kind=dp) a = -1.0_dp
 
real(kind=dp) b = -1.0_dp
 
real(kind=dp) c = -1.0_dp
 
real(kind=dp) rho = -1.0_dp
 
real(kind=dp), dimension(:, :), pointer w => NULL()
 
type(semi_empirical_mpole_p_type), dimension(:), pointer w_mpole => NULL()
 
type(semi_empirical_expns3_p_type), dimension(:), pointer expns3_int => NULL()
 

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 = -1

Definition at line 58 of file semi_empirical_types.F.

◆ nr

integer semi_empirical_types::semi_empirical_type::nr = -1

Definition at line 59 of file semi_empirical_types.F.

◆ core_size

integer semi_empirical_types::semi_empirical_type::core_size = -1

Definition at line 60 of file semi_empirical_types.F.

◆ atm_int_size

integer semi_empirical_types::semi_empirical_type::atm_int_size = -1

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 = .FALSE.

Definition at line 62 of file semi_empirical_types.F.

◆ dorb

logical semi_empirical_types::semi_empirical_type::dorb = .FALSE.

Definition at line 62 of file semi_empirical_types.F.

◆ extended_basis_set

logical semi_empirical_types::semi_empirical_type::extended_basis_set = .FALSE.

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 = .FALSE.

Definition at line 63 of file semi_empirical_types.F.

◆ z

integer semi_empirical_types::semi_empirical_type::z = -1

Definition at line 64 of file semi_empirical_types.F.

◆ zeff

real(kind=dp) semi_empirical_types::semi_empirical_type::zeff = -1.0_dp

Definition at line 65 of file semi_empirical_types.F.

◆ natorb

integer semi_empirical_types::semi_empirical_type::natorb = -1

Definition at line 66 of file semi_empirical_types.F.

◆ beta

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

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 => NULL()

Definition at line 68 of file semi_empirical_types.F.

◆ zn

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

Definition at line 69 of file semi_empirical_types.F.

◆ basis

type(sto_basis_set_type), pointer semi_empirical_types::semi_empirical_type::basis => NULL()

Definition at line 70 of file semi_empirical_types.F.

◆ ngauss

integer semi_empirical_types::semi_empirical_type::ngauss = -1

Definition at line 71 of file semi_empirical_types.F.

◆ eheat

real(kind=dp) semi_empirical_types::semi_empirical_type::eheat = -1.0_dp

Definition at line 72 of file semi_empirical_types.F.

◆ uss

real(kind=dp) semi_empirical_types::semi_empirical_type::uss = -1.0_dp

Definition at line 73 of file semi_empirical_types.F.

◆ upp

real(kind=dp) semi_empirical_types::semi_empirical_type::upp = -1.0_dp

Definition at line 73 of file semi_empirical_types.F.

◆ udd

real(kind=dp) semi_empirical_types::semi_empirical_type::udd = -1.0_dp

Definition at line 73 of file semi_empirical_types.F.

◆ uff

real(kind=dp) semi_empirical_types::semi_empirical_type::uff = -1.0_dp

Definition at line 73 of file semi_empirical_types.F.

◆ alp

real(kind=dp) semi_empirical_types::semi_empirical_type::alp = -1.0_dp

Definition at line 74 of file semi_empirical_types.F.

◆ eisol

real(kind=dp) semi_empirical_types::semi_empirical_type::eisol = -1.0_dp

Definition at line 75 of file semi_empirical_types.F.

◆ ass

real(kind=dp) semi_empirical_types::semi_empirical_type::ass = -1.0_dp

Definition at line 76 of file semi_empirical_types.F.

◆ asp

real(kind=dp) semi_empirical_types::semi_empirical_type::asp = -1.0_dp

Definition at line 76 of file semi_empirical_types.F.

◆ app

real(kind=dp) semi_empirical_types::semi_empirical_type::app = -1.0_dp

Definition at line 76 of file semi_empirical_types.F.

◆ de

real(kind=dp) semi_empirical_types::semi_empirical_type::de = -1.0_dp

Definition at line 76 of file semi_empirical_types.F.

◆ acoul

real(kind=dp) semi_empirical_types::semi_empirical_type::acoul = -1.0_dp

Definition at line 76 of file semi_empirical_types.F.

◆ gss

real(kind=dp) semi_empirical_types::semi_empirical_type::gss = -1.0_dp

Definition at line 77 of file semi_empirical_types.F.

◆ gsp

real(kind=dp) semi_empirical_types::semi_empirical_type::gsp = -1.0_dp

Definition at line 77 of file semi_empirical_types.F.

◆ gpp

real(kind=dp) semi_empirical_types::semi_empirical_type::gpp = -1.0_dp

Definition at line 77 of file semi_empirical_types.F.

◆ gp2

real(kind=dp) semi_empirical_types::semi_empirical_type::gp2 = -1.0_dp

Definition at line 77 of file semi_empirical_types.F.

◆ gsd

real(kind=dp) semi_empirical_types::semi_empirical_type::gsd = -1.0_dp

Definition at line 78 of file semi_empirical_types.F.

◆ gpd

real(kind=dp) semi_empirical_types::semi_empirical_type::gpd = -1.0_dp

Definition at line 78 of file semi_empirical_types.F.

◆ gdd

real(kind=dp) semi_empirical_types::semi_empirical_type::gdd = -1.0_dp

Definition at line 78 of file semi_empirical_types.F.

◆ hsp

real(kind=dp) semi_empirical_types::semi_empirical_type::hsp = -1.0_dp

Definition at line 79 of file semi_empirical_types.F.

◆ dd

real(kind=dp) semi_empirical_types::semi_empirical_type::dd = -1.0_dp

Definition at line 80 of file semi_empirical_types.F.

◆ qq

real(kind=dp) semi_empirical_types::semi_empirical_type::qq = -1.0_dp

Definition at line 80 of file semi_empirical_types.F.

◆ am

real(kind=dp) semi_empirical_types::semi_empirical_type::am = -1.0_dp

Definition at line 80 of file semi_empirical_types.F.

◆ ad

real(kind=dp) semi_empirical_types::semi_empirical_type::ad = -1.0_dp

Definition at line 80 of file semi_empirical_types.F.

◆ aq

real(kind=dp) semi_empirical_types::semi_empirical_type::aq = -1.0_dp

Definition at line 80 of file semi_empirical_types.F.

◆ pre

real(kind=dp), dimension(2) semi_empirical_types::semi_empirical_type::pre = -1.0_dp

Definition at line 81 of file semi_empirical_types.F.

◆ d

real(kind=dp), dimension(2) semi_empirical_types::semi_empirical_type::d = -1.0_dp

Definition at line 81 of file semi_empirical_types.F.

◆ fn1

real(kind=dp), dimension(4) semi_empirical_types::semi_empirical_type::fn1 = -1.0_dp

Definition at line 82 of file semi_empirical_types.F.

◆ fn2

real(kind=dp), dimension(4) semi_empirical_types::semi_empirical_type::fn2 = -1.0_dp

Definition at line 82 of file semi_empirical_types.F.

◆ fn3

real(kind=dp), dimension(4) semi_empirical_types::semi_empirical_type::fn3 = -1.0_dp

Definition at line 82 of file semi_empirical_types.F.

◆ bfn1

real(kind=dp), dimension(4, 4) semi_empirical_types::semi_empirical_type::bfn1 = -1.0_dp

Definition at line 83 of file semi_empirical_types.F.

◆ bfn2

real(kind=dp), dimension(4, 4) semi_empirical_types::semi_empirical_type::bfn2 = -1.0_dp

Definition at line 83 of file semi_empirical_types.F.

◆ bfn3

real(kind=dp), dimension(4, 4) semi_empirical_types::semi_empirical_type::bfn3 = -1.0_dp

Definition at line 83 of file semi_empirical_types.F.

◆ f0dd

real(kind=dp) semi_empirical_types::semi_empirical_type::f0dd = -1.0_dp

Definition at line 84 of file semi_empirical_types.F.

◆ f2dd

real(kind=dp) semi_empirical_types::semi_empirical_type::f2dd = -1.0_dp

Definition at line 84 of file semi_empirical_types.F.

◆ f4dd

real(kind=dp) semi_empirical_types::semi_empirical_type::f4dd = -1.0_dp

Definition at line 84 of file semi_empirical_types.F.

◆ f0sd

real(kind=dp) semi_empirical_types::semi_empirical_type::f0sd = -1.0_dp

Definition at line 84 of file semi_empirical_types.F.

◆ f0pd

real(kind=dp) semi_empirical_types::semi_empirical_type::f0pd = -1.0_dp

Definition at line 84 of file semi_empirical_types.F.

◆ f2pd

real(kind=dp) semi_empirical_types::semi_empirical_type::f2pd = -1.0_dp

Definition at line 84 of file semi_empirical_types.F.

◆ g1pd

real(kind=dp) semi_empirical_types::semi_empirical_type::g1pd = -1.0_dp

Definition at line 84 of file semi_empirical_types.F.

◆ g2sd

real(kind=dp) semi_empirical_types::semi_empirical_type::g2sd = -1.0_dp

Definition at line 84 of file semi_empirical_types.F.

◆ g3pd

real(kind=dp) semi_empirical_types::semi_empirical_type::g3pd = -1.0_dp

Definition at line 84 of file semi_empirical_types.F.

◆ ko

real(kind=dp), dimension(9) semi_empirical_types::semi_empirical_type::ko = -1.0_dp

Definition at line 87 of file semi_empirical_types.F.

◆ cs

real(kind=dp), dimension(6) semi_empirical_types::semi_empirical_type::cs = -1.0_dp

Definition at line 88 of file semi_empirical_types.F.

◆ onec2el

real(kind=dp), dimension(52) semi_empirical_types::semi_empirical_type::onec2el = -1.0_dp

Definition at line 89 of file semi_empirical_types.F.

◆ xab

real(kind=dp), dimension(0:115) semi_empirical_types::semi_empirical_type::xab = -1.0_dp

Definition at line 91 of file semi_empirical_types.F.

◆ aab

real(kind=dp), dimension(0:115) semi_empirical_types::semi_empirical_type::aab = -1.0_dp

Definition at line 92 of file semi_empirical_types.F.

◆ a

real(kind=dp) semi_empirical_types::semi_empirical_type::a = -1.0_dp

Definition at line 93 of file semi_empirical_types.F.

◆ b

real(kind=dp) semi_empirical_types::semi_empirical_type::b = -1.0_dp

Definition at line 93 of file semi_empirical_types.F.

◆ c

real(kind=dp) semi_empirical_types::semi_empirical_type::c = -1.0_dp

Definition at line 93 of file semi_empirical_types.F.

◆ rho

real(kind=dp) semi_empirical_types::semi_empirical_type::rho = -1.0_dp

Definition at line 93 of file semi_empirical_types.F.

◆ w

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

Definition at line 95 of file semi_empirical_types.F.

◆ w_mpole

type(semi_empirical_mpole_p_type), dimension(:), pointer semi_empirical_types::semi_empirical_type::w_mpole => NULL()

Definition at line 97 of file semi_empirical_types.F.

◆ expns3_int

type(semi_empirical_expns3_p_type), dimension(:), pointer semi_empirical_types::semi_empirical_type::expns3_int => NULL()

Definition at line 100 of file semi_empirical_types.F.

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