ALCHEMY integral module.
More...
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| integer function | count_num_pairs (this) |
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| subroutine | generate_pairs (this) |
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| subroutine | generate_pointer_table (this) |
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| subroutine | generate_orbital_index (this) |
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| subroutine | generate_pair_index (this) |
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| subroutine | initialize_alchemy (this, option) |
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| subroutine | finalize_alchemy (this) |
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| 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. More...
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| real(wp) function | get_integral_alchemy (this, i, j, k, l, m) |
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| integer function | get_one_electron_index (this, i, j, pos) |
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| integer function | get_two_electron_index (this, i, j, k, l, m) |
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| subroutine | write_geometries_alchemy (this, iounit) |
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| subroutine | destroy_integral_alchemy (this) |
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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 | ) |
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private |
◆ destroy_integral_alchemy()
| subroutine alchemy_module::destroy_integral_alchemy |
( |
class(alchemyintegral) |
this | ) |
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◆ finalize_alchemy()
◆ generate_orbital_index()
| subroutine alchemy_module::generate_orbital_index |
( |
class(alchemyintegral) |
this | ) |
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private |
◆ generate_pair_index()
| subroutine alchemy_module::generate_pair_index |
( |
class(alchemyintegral) |
this | ) |
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private |
◆ generate_pairs()
◆ generate_pointer_table()
| subroutine alchemy_module::generate_pointer_table |
( |
class(alchemyintegral) |
this | ) |
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private |
◆ get_integral_alchemy()
| real(wp) function alchemy_module::get_integral_alchemy |
( |
class(alchemyintegral) |
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, |
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integer, intent(in) |
l, |
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integer, intent(in) |
m |
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) |
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◆ get_one_electron_index()
| integer function alchemy_module::get_one_electron_index |
( |
class(alchemyintegral), intent(in) |
this, |
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integer, intent(in) |
i, |
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integer, intent(in) |
j, |
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integer, intent(in) |
pos |
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) |
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private |
◆ get_two_electron_index()
| integer function alchemy_module::get_two_electron_index |
( |
class(alchemyintegral), intent(in) |
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, |
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integer, intent(in) |
l, |
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integer, intent(in) |
m |
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) |
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private |
◆ initialize_alchemy()
| subroutine alchemy_module::initialize_alchemy |
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class(alchemyintegral) |
this, |
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class(options), intent(in) |
option |
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) |
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private |
◆ load_integrals_alchemy()
| subroutine alchemy_module::load_integrals_alchemy |
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class(alchemyintegral) |
this, |
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integer, intent(in) |
iounit |
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) |
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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 |
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class(alchemyintegral), intent(in) |
this, |
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integer, intent(in) |
iounit |
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) |
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private |
1.8.20