|
| procedure(generic_finalize), deferred | finalize_self (this) |
| procedure(generic_initialize), deferred | initialize_self (this, option) |
| procedure(generic_load), deferred | load_integrals (this, iounit) |
| procedure(generic_get), deferred | get_integral_ijklm (this, i, j, k, l, m) |
| procedure(generic_geometries), deferred | write_geometries (this, iounit) |
| procedure(generic_destroy), deferred | destroy_integrals (this) |
| procedure, public | initialize (this, option, num_orbitals, mapping) |
| | Initialize the class.
|
| procedure, public | finalize (this) |
| | Finalize the class.
|
| procedure, public | write_matrix_header (this, matrix_io, matrix_size) |
| | Write data file header.
|
| procedure, public | get_core_energy (this) |
| | Retrieve integral value.
|
| procedure, public | get_num_nuclei (this) |
| | Retrieve integral value.
|
| procedure, public | get_integralf (this, integral) |
| | Retrieve integral value.
|
Definition at line 41 of file BaseIntegral_module.f90.
◆ destroy_integrals()
| procedure(generic_destroy), deferred BaseIntegral_module::BaseIntegral::destroy_integrals |
( |
class(baseintegral) | this | ) |
|
|
pure virtual |
◆ finalize()
| procedure, public BaseIntegral_module::BaseIntegral::finalize |
( |
class(baseintegral) | this | ) |
|
Finalize the class.
- Authors
- J Benda
- Date
- 2019
Deallocate memory used by the integrals storage.
Definition at line 66 of file BaseIntegral_module.f90.
◆ finalize_self()
| procedure(generic_finalize), deferred BaseIntegral_module::BaseIntegral::finalize_self |
( |
class(baseintegral) | this | ) |
|
|
pure virtual |
◆ get_core_energy()
| procedure, public BaseIntegral_module::BaseIntegral::get_core_energy |
( |
class(baseintegral) | this | ) |
|
◆ get_integral_ijklm()
| procedure(generic_get), deferred BaseIntegral_module::BaseIntegral::get_integral_ijklm |
( |
class(baseintegral) | this, |
|
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integer, intent(in) | i, |
|
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integer, intent(in) | j, |
|
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integer, intent(in) | k, |
|
|
integer, intent(in) | l, |
|
|
integer, intent(in) | m ) |
|
pure virtual |
◆ get_integralf()
| procedure, public BaseIntegral_module::BaseIntegral::get_integralf |
( |
class(baseintegral) | this, |
|
|
integer(longint), dimension(nidx), intent(in) | integral ) |
◆ get_num_nuclei()
| procedure, public BaseIntegral_module::BaseIntegral::get_num_nuclei |
( |
class(baseintegral) | this | ) |
|
◆ initialize()
| procedure, public BaseIntegral_module::BaseIntegral::initialize |
( |
class(baseintegral) | this, |
|
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class(options), intent(in) | option, |
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integer, intent(in) | num_orbitals, |
|
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integer, dimension(num_orbitals), intent(in) | mapping ) |
◆ initialize_self()
| procedure(generic_initialize), deferred BaseIntegral_module::BaseIntegral::initialize_self |
( |
class(baseintegral) | this, |
|
|
class(options), intent(in) | option ) |
|
pure virtual |
◆ load_integrals()
| procedure(generic_load), deferred BaseIntegral_module::BaseIntegral::load_integrals |
( |
class(baseintegral) | this, |
|
|
integer, intent(in) | iounit ) |
|
pure virtual |
◆ write_geometries()
| procedure(generic_geometries), deferred BaseIntegral_module::BaseIntegral::write_geometries |
( |
class(baseintegral), intent(in) | this, |
|
|
integer, intent(in) | iounit ) |
|
pure virtual |
◆ write_matrix_header()
| procedure, public BaseIntegral_module::BaseIntegral::write_matrix_header |
( |
class(baseintegral), intent(in) | this, |
|
|
integer, intent(in) | matrix_io, |
|
|
integer, intent(in) | matrix_size ) |
◆ core_energy
| real(wp) BaseIntegral_module::BaseIntegral::core_energy |
◆ dtnuc
| real(wp), dimension(41) BaseIntegral_module::BaseIntegral::dtnuc |
◆ matrix_size
| integer BaseIntegral_module::BaseIntegral::matrix_size |
◆ name
| character(name_len_max) BaseIntegral_module::BaseIntegral::name |
◆ nhd
| integer, dimension(10) BaseIntegral_module::BaseIntegral::nhd |
◆ nhe
| integer, dimension(20) BaseIntegral_module::BaseIntegral::nhe |
◆ nnuc
| integer BaseIntegral_module::BaseIntegral::nnuc |
◆ num_orbitals
| integer BaseIntegral_module::BaseIntegral::num_orbitals |
◆ num_symmetries
| integer BaseIntegral_module::BaseIntegral::num_symmetries |
◆ number_of_matrix_records
| integer BaseIntegral_module::BaseIntegral::number_of_matrix_records |
◆ orbital_mapping
| integer, dimension(:), allocatable BaseIntegral_module::BaseIntegral::orbital_mapping |
◆ positron_flag
| integer BaseIntegral_module::BaseIntegral::positron_flag |
◆ quantamoln_flag
| logical BaseIntegral_module::BaseIntegral::quantamoln_flag |
The documentation for this type was generated from the following file:
1.14.0