(git:c5411e0)
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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) | |
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 |
Semi-empirical type.
Definition at line 57 of file semi_empirical_types.F.
integer semi_empirical_types::semi_empirical_type::typ |
Definition at line 58 of file semi_empirical_types.F.
integer semi_empirical_types::semi_empirical_type::nr |
Definition at line 59 of file semi_empirical_types.F.
integer semi_empirical_types::semi_empirical_type::core_size |
Definition at line 60 of file semi_empirical_types.F.
integer semi_empirical_types::semi_empirical_type::atm_int_size |
Definition at line 60 of file semi_empirical_types.F.
character(len=default_string_length) semi_empirical_types::semi_empirical_type::name |
Definition at line 61 of file semi_empirical_types.F.
logical semi_empirical_types::semi_empirical_type::defined |
Definition at line 62 of file semi_empirical_types.F.
logical semi_empirical_types::semi_empirical_type::dorb |
Definition at line 62 of file semi_empirical_types.F.
logical semi_empirical_types::semi_empirical_type::extended_basis_set |
Definition at line 62 of file semi_empirical_types.F.
logical semi_empirical_types::semi_empirical_type::p_orbitals_on_h |
Definition at line 63 of file semi_empirical_types.F.
integer semi_empirical_types::semi_empirical_type::z |
Definition at line 64 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::zeff |
Definition at line 65 of file semi_empirical_types.F.
integer semi_empirical_types::semi_empirical_type::natorb |
Definition at line 66 of file semi_empirical_types.F.
real(kind=dp), dimension(:), pointer semi_empirical_types::semi_empirical_type::beta |
Definition at line 67 of file semi_empirical_types.F.
real(kind=dp), dimension(:), pointer semi_empirical_types::semi_empirical_type::sto_exponents |
Definition at line 68 of file semi_empirical_types.F.
real(kind=dp), dimension(:), pointer semi_empirical_types::semi_empirical_type::zn |
Definition at line 69 of file semi_empirical_types.F.
type(sto_basis_set_type), pointer semi_empirical_types::semi_empirical_type::basis |
Definition at line 70 of file semi_empirical_types.F.
integer semi_empirical_types::semi_empirical_type::ngauss |
Definition at line 71 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::eheat |
Definition at line 72 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::uss |
Definition at line 73 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::upp |
Definition at line 73 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::udd |
Definition at line 73 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::uff |
Definition at line 73 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::alp |
Definition at line 74 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::eisol |
Definition at line 75 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::ass |
Definition at line 76 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::asp |
Definition at line 76 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::app |
Definition at line 76 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::de |
Definition at line 76 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::acoul |
Definition at line 76 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::gss |
Definition at line 77 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::gsp |
Definition at line 77 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::gpp |
Definition at line 77 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::gp2 |
Definition at line 77 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::gsd |
Definition at line 78 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::gpd |
Definition at line 78 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::gdd |
Definition at line 78 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::hsp |
Definition at line 79 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::dd |
Definition at line 80 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::qq |
Definition at line 80 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::am |
Definition at line 80 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::ad |
Definition at line 80 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::aq |
Definition at line 80 of file semi_empirical_types.F.
real(kind=dp), dimension(2) semi_empirical_types::semi_empirical_type::pre |
Definition at line 81 of file semi_empirical_types.F.
real(kind=dp), dimension(2) semi_empirical_types::semi_empirical_type::d |
Definition at line 81 of file semi_empirical_types.F.
real(kind=dp), dimension(4) semi_empirical_types::semi_empirical_type::fn1 |
Definition at line 82 of file semi_empirical_types.F.
real(kind=dp), dimension(4) semi_empirical_types::semi_empirical_type::fn2 |
Definition at line 82 of file semi_empirical_types.F.
real(kind=dp), dimension(4) semi_empirical_types::semi_empirical_type::fn3 |
Definition at line 82 of file semi_empirical_types.F.
real(kind=dp), dimension(4, 4) semi_empirical_types::semi_empirical_type::bfn1 |
Definition at line 83 of file semi_empirical_types.F.
real(kind=dp), dimension(4, 4) semi_empirical_types::semi_empirical_type::bfn2 |
Definition at line 83 of file semi_empirical_types.F.
real(kind=dp), dimension(4, 4) semi_empirical_types::semi_empirical_type::bfn3 |
Definition at line 83 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::f0dd |
Definition at line 84 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::f2dd |
Definition at line 84 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::f4dd |
Definition at line 84 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::f0sd |
Definition at line 84 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::f0pd |
Definition at line 84 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::f2pd |
Definition at line 84 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::g1pd |
Definition at line 84 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::g2sd |
Definition at line 84 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::g3pd |
Definition at line 84 of file semi_empirical_types.F.
real(kind=dp), dimension(9) semi_empirical_types::semi_empirical_type::ko |
Definition at line 86 of file semi_empirical_types.F.
real(kind=dp), dimension(6) semi_empirical_types::semi_empirical_type::cs |
Definition at line 87 of file semi_empirical_types.F.
real(kind=dp), dimension(52) semi_empirical_types::semi_empirical_type::onec2el |
Definition at line 88 of file semi_empirical_types.F.
real(kind=dp), dimension(0:115) semi_empirical_types::semi_empirical_type::xab |
Definition at line 90 of file semi_empirical_types.F.
real(kind=dp), dimension(0:115) semi_empirical_types::semi_empirical_type::aab |
Definition at line 91 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::a |
Definition at line 92 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::b |
Definition at line 92 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::c |
Definition at line 92 of file semi_empirical_types.F.
real(kind=dp) semi_empirical_types::semi_empirical_type::rho |
Definition at line 92 of file semi_empirical_types.F.
real(kind=dp), dimension(:, :), pointer semi_empirical_types::semi_empirical_type::w |
Definition at line 94 of file semi_empirical_types.F.
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.
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.