Public Member Functions | |
| procedure(generic_finalize), deferred | finalize_self |
| procedure(generic_initialize), deferred | initialize_self |
| procedure(generic_load), deferred | load_integrals |
| procedure(generic_get), deferred | get_integral_ijklm |
| procedure(generic_geometries), deferred | write_geometries |
| procedure(generic_destroy), deferred | destroy_integrals |
| procedure, public | initialize => initialize_base |
| procedure, public | finalize => finalize_base |
| procedure, public | write_matrix_header => base_write_header |
| procedure, public | get_core_energy |
| procedure, public | get_num_nuclei |
| procedure, public | get_integralf |
Public Attributes | |
| integer, dimension(:), allocatable | orbital_mapping |
| integer | num_orbitals |
| real(wp) | core_energy |
| integer | positron_flag |
| logical | quantamoln_flag |
| integer | matrix_size |
| Matrix header information. More... | |
| integer, dimension(20) | nhe |
| integer, dimension(10) | nhd |
| integer | num_symmetries |
| integer | number_of_matrix_records |
| integer | nnuc |
| real(wp), dimension(41) | dtnuc |
| character(name_len_max) | name |
Detailed Description
Definition at line 41 of file BaseIntegral_module.f90.
Member Function/Subroutine Documentation
◆ destroy_integrals()
| procedure(generic_destroy), deferred baseintegral_module::baseintegral::destroy_integrals |
Definition at line 63 of file BaseIntegral_module.f90.
◆ finalize()
| procedure, public baseintegral_module::baseintegral::finalize |
Definition at line 66 of file BaseIntegral_module.f90.
◆ finalize_self()
| procedure(generic_finalize), deferred baseintegral_module::baseintegral::finalize_self |
Definition at line 58 of file BaseIntegral_module.f90.
◆ get_core_energy()
| procedure, public baseintegral_module::baseintegral::get_core_energy |
Definition at line 68 of file BaseIntegral_module.f90.
◆ get_integral_ijklm()
| procedure(generic_get), deferred baseintegral_module::baseintegral::get_integral_ijklm |
Definition at line 61 of file BaseIntegral_module.f90.
◆ get_integralf()
| procedure, public baseintegral_module::baseintegral::get_integralf |
Definition at line 70 of file BaseIntegral_module.f90.
◆ get_num_nuclei()
| procedure, public baseintegral_module::baseintegral::get_num_nuclei |
Definition at line 69 of file BaseIntegral_module.f90.
◆ initialize()
| procedure, public baseintegral_module::baseintegral::initialize |
Definition at line 65 of file BaseIntegral_module.f90.
◆ initialize_self()
| procedure(generic_initialize), deferred baseintegral_module::baseintegral::initialize_self |
Definition at line 59 of file BaseIntegral_module.f90.
◆ load_integrals()
| procedure(generic_load), deferred baseintegral_module::baseintegral::load_integrals |
Definition at line 60 of file BaseIntegral_module.f90.
◆ write_geometries()
| procedure(generic_geometries), deferred baseintegral_module::baseintegral::write_geometries |
Definition at line 62 of file BaseIntegral_module.f90.
◆ write_matrix_header()
| procedure, public baseintegral_module::baseintegral::write_matrix_header |
Definition at line 67 of file BaseIntegral_module.f90.
Member Data Documentation
◆ core_energy
| real(wp) baseintegral_module::baseintegral::core_energy |
Definition at line 44 of file BaseIntegral_module.f90.
◆ dtnuc
| real(wp), dimension(41) baseintegral_module::baseintegral::dtnuc |
Definition at line 54 of file BaseIntegral_module.f90.
◆ matrix_size
| integer baseintegral_module::baseintegral::matrix_size |
Matrix header information.
Definition at line 49 of file BaseIntegral_module.f90.
◆ name
| character(name_len_max) baseintegral_module::baseintegral::name |
Definition at line 56 of file BaseIntegral_module.f90.
◆ nhd
| integer, dimension(10) baseintegral_module::baseintegral::nhd |
Definition at line 50 of file BaseIntegral_module.f90.
◆ nhe
| integer, dimension(20) baseintegral_module::baseintegral::nhe |
Definition at line 50 of file BaseIntegral_module.f90.
◆ nnuc
| integer baseintegral_module::baseintegral::nnuc |
Definition at line 53 of file BaseIntegral_module.f90.
◆ num_orbitals
| integer baseintegral_module::baseintegral::num_orbitals |
Definition at line 43 of file BaseIntegral_module.f90.
◆ num_symmetries
| integer baseintegral_module::baseintegral::num_symmetries |
Definition at line 51 of file BaseIntegral_module.f90.
◆ number_of_matrix_records
| integer baseintegral_module::baseintegral::number_of_matrix_records |
Definition at line 52 of file BaseIntegral_module.f90.
◆ orbital_mapping
| integer, dimension(:), allocatable baseintegral_module::baseintegral::orbital_mapping |
Definition at line 42 of file BaseIntegral_module.f90.
◆ positron_flag
| integer baseintegral_module::baseintegral::positron_flag |
Definition at line 45 of file BaseIntegral_module.f90.
◆ quantamoln_flag
| logical baseintegral_module::baseintegral::quantamoln_flag |
Definition at line 46 of file BaseIntegral_module.f90.
The documentation for this type was generated from the following file:
- /home/jakub/Dokumenty/codes/ukrmol-in-git/source/mpi-ci-diag/Modules/Integral/BaseIntegral_module.f90
