ALCHEMY integral module.
More...
|
| integer function | count_num_pairs (this) |
| | ?
|
| subroutine | generate_pairs (this) |
| | ?
|
| subroutine | generate_pointer_table (this) |
| subroutine | generate_orbital_index (this) |
| subroutine | generate_pair_index (this) |
| subroutine | initialize_ALCHEMY (this, option) |
| subroutine | finalize_ALCHEMY (this) |
| subroutine | load_integrals_ALCHEMY (this, iounit) |
| | This is just a copy from scatci_routines with only the relevant ALCHEMY parts. This will be replaced when the prototype is completed with a 'caching' system.
|
| real(wp) function | get_integral_ALCHEMY (this, i, j, k, l, m) |
| integer function | get_one_electron_index (this, i, j, pos) |
| integer function | get_two_electron_index (this, i, j, k, l, m) |
| subroutine | write_geometries_ALCHEMY (this, iounit) |
| subroutine | destroy_integral_ALCHEMY (this) |
ALCHEMY integral module.
- Authors
- A Al-Refaie
- Date
- 2017
- Note
- 16/01/2019 - Jakub Benda: Unifom coding style and expanded documentation.
◆ count_num_pairs()
| integer function ALCHEMY_module::count_num_pairs |
( |
class(alchemyintegral) | this | ) |
|
◆ destroy_integral_ALCHEMY()
| subroutine ALCHEMY_module::destroy_integral_ALCHEMY |
( |
class(alchemyintegral) | this | ) |
|
|
private |
◆ finalize_ALCHEMY()
| subroutine ALCHEMY_module::finalize_ALCHEMY |
( |
class(alchemyintegral) | this | ) |
|
|
private |
◆ generate_orbital_index()
| subroutine ALCHEMY_module::generate_orbital_index |
( |
class(alchemyintegral) | this | ) |
|
|
private |
◆ generate_pair_index()
| subroutine ALCHEMY_module::generate_pair_index |
( |
class(alchemyintegral) | this | ) |
|
|
private |
◆ generate_pairs()
| subroutine ALCHEMY_module::generate_pairs |
( |
class(alchemyintegral) | this | ) |
|
|
private |
◆ generate_pointer_table()
| subroutine ALCHEMY_module::generate_pointer_table |
( |
class(alchemyintegral) | this | ) |
|
|
private |
◆ get_integral_ALCHEMY()
| real(wp) function ALCHEMY_module::get_integral_ALCHEMY |
( |
class(alchemyintegral) | this, |
|
|
integer, intent(in) | i, |
|
|
integer, intent(in) | j, |
|
|
integer, intent(in) | k, |
|
|
integer, intent(in) | l, |
|
|
integer, intent(in) | m ) |
|
private |
◆ get_one_electron_index()
| integer function ALCHEMY_module::get_one_electron_index |
( |
class(alchemyintegral), intent(in) | this, |
|
|
integer, intent(in) | i, |
|
|
integer, intent(in) | j, |
|
|
integer, intent(in) | pos ) |
|
private |
◆ get_two_electron_index()
| integer function ALCHEMY_module::get_two_electron_index |
( |
class(alchemyintegral), intent(in) | this, |
|
|
integer, intent(in) | i, |
|
|
integer, intent(in) | j, |
|
|
integer, intent(in) | k, |
|
|
integer, intent(in) | l, |
|
|
integer, intent(in) | m ) |
|
private |
◆ initialize_ALCHEMY()
| subroutine ALCHEMY_module::initialize_ALCHEMY |
( |
class(alchemyintegral) | this, |
|
|
class(options), intent(in) | option ) |
|
private |
◆ load_integrals_ALCHEMY()
| subroutine ALCHEMY_module::load_integrals_ALCHEMY |
( |
class(alchemyintegral) | this, |
|
|
integer, intent(in) | iounit ) |
|
private |
This is just a copy from scatci_routines with only the relevant ALCHEMY parts. This will be replaced when the prototype is completed with a 'caching' system.
Definition at line 439 of file ALCHEMY_Module.f90.
◆ write_geometries_ALCHEMY()
| subroutine ALCHEMY_module::write_geometries_ALCHEMY |
( |
class(alchemyintegral), intent(in) | this, |
|
|
integer, intent(in) | iounit ) |
|
private |
1.14.0