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(git:5e7fe52)
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(git:5e7fe52)
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Common interface for two- and three-center Coulomb integrals. More...
Data Types | |
| type | coulomb_integral_context_type |
Functions/Subroutines | |
| subroutine, public | coulomb_integral_init (context, max_am_2c, max_am_3c) |
| Initialize the engines needed by the requested Coulomb integral operations. | |
| subroutine, public | coulomb_integral_cleanup (context) |
| Release the engines initialized in a Coulomb integral context. | |
| subroutine, public | compute_coulomb_2c (context, la_min, la_max, lb_min, lb_max, npgfa, npgfb, zeta, zetb, rpgfa, rpgfb, ra, rb, hab, potential_parameter) |
| Evaluate one uncontracted two-center Coulomb integral block. | |
| subroutine, public | compute_coulomb_3c (context, la_min, la_max, lb_min, lb_max, lc_min, lc_max, npgfa, npgfb, npgfc, zeta, zetb, zetc, rpgfa, rpgfb, rpgfc, ra, rb, rc, habc, potential_parameter) |
| Evaluate one uncontracted three-center Coulomb integral block. | |
Common interface for two- and three-center Coulomb integrals.
| subroutine, public coulomb_integral_interface::coulomb_integral_init | ( | type(coulomb_integral_context_type), intent(inout) | context, |
| integer, intent(in), optional | max_am_2c, | ||
| integer, intent(in), optional | max_am_3c ) |
Initialize the engines needed by the requested Coulomb integral operations.
| context | operation context containing the selected-library engines |
| max_am_2c | maximum angular momentum for the two-center operation |
| max_am_3c | maximum angular momentum for the three-center operation |
Definition at line 56 of file coulomb_integral_interface.F.
| subroutine, public coulomb_integral_interface::coulomb_integral_cleanup | ( | type(coulomb_integral_context_type), intent(inout) | context | ) |
Release the engines initialized in a Coulomb integral context.
| context | operation context containing the selected-library engines |
Definition at line 91 of file coulomb_integral_interface.F.
| subroutine, public coulomb_integral_interface::compute_coulomb_2c | ( | type(coulomb_integral_context_type), intent(inout) | context, |
| integer, intent(in) | la_min, | ||
| integer, intent(in) | la_max, | ||
| integer, intent(in) | lb_min, | ||
| integer, intent(in) | lb_max, | ||
| integer, intent(in) | npgfa, | ||
| integer, intent(in) | npgfb, | ||
| real(dp), dimension(npgfa), intent(in) | zeta, | ||
| real(dp), dimension(npgfb), intent(in) | zetb, | ||
| real(dp), dimension(npgfa), intent(in) | rpgfa, | ||
| real(dp), dimension(npgfb), intent(in) | rpgfb, | ||
| real(dp), dimension(3), intent(in) | ra, | ||
| real(dp), dimension(3), intent(in) | rb, | ||
| real(dp), dimension(:, :), intent(inout) | hab, | ||
| type(coulomb_operator_type), intent(in) | potential_parameter ) |
Evaluate one uncontracted two-center Coulomb integral block.
| context | operation context containing the selected-library engine |
| la_min | minimum angular momentum on center A |
| la_max | maximum angular momentum on center A |
| lb_min | minimum angular momentum on center B |
| lb_max | maximum angular momentum on center B |
| npgfa | number of primitive functions on center A |
| npgfb | number of primitive functions on center B |
| zeta | exponents on center A |
| zetb | exponents on center B |
| rpgfa | primitive radii on center A |
| rpgfb | primitive radii on center B |
| ra | position of center A |
| rb | position of center B |
| hab | uncontracted integral block |
| potential_parameter | Coulomb operator parameters |
Definition at line 137 of file coulomb_integral_interface.F.
| subroutine, public coulomb_integral_interface::compute_coulomb_3c | ( | type(coulomb_integral_context_type), intent(inout) | context, |
| integer, intent(in) | la_min, | ||
| integer, intent(in) | la_max, | ||
| integer, intent(in) | lb_min, | ||
| integer, intent(in) | lb_max, | ||
| integer, intent(in) | lc_min, | ||
| integer, intent(in) | lc_max, | ||
| integer, intent(in) | npgfa, | ||
| integer, intent(in) | npgfb, | ||
| integer, intent(in) | npgfc, | ||
| real(dp), dimension(npgfa), intent(in) | zeta, | ||
| real(dp), dimension(npgfb), intent(in) | zetb, | ||
| real(dp), dimension(npgfc), intent(in) | zetc, | ||
| real(dp), dimension(npgfa), intent(in) | rpgfa, | ||
| real(dp), dimension(npgfb), intent(in) | rpgfb, | ||
| real(dp), dimension(npgfc), intent(in) | rpgfc, | ||
| real(dp), dimension(3), intent(in) | ra, | ||
| real(dp), dimension(3), intent(in) | rb, | ||
| real(dp), dimension(3), intent(in) | rc, | ||
| real(dp), dimension(:, :, :), intent(inout) | habc, | ||
| type(coulomb_operator_type), intent(in) | potential_parameter ) |
Evaluate one uncontracted three-center Coulomb integral block.
| context | operation context containing the selected-library engine |
| la_min | minimum angular momentum on center A |
| la_max | maximum angular momentum on center A |
| lb_min | minimum angular momentum on center B |
| lb_max | maximum angular momentum on center B |
| lc_min | minimum angular momentum on center C |
| lc_max | maximum angular momentum on center C |
| npgfa | number of primitive functions on center A |
| npgfb | number of primitive functions on center B |
| npgfc | number of primitive functions on center C |
| zeta | exponents on center A |
| zetb | exponents on center B |
| zetc | exponents on center C |
| rpgfa | primitive radii on center A |
| rpgfb | primitive radii on center B |
| rpgfc | primitive radii on center C |
| ra | position of center A |
| rb | position of center B |
| rc | position of center C |
| habc | uncontracted integral block |
| potential_parameter | Coulomb operator parameters |
Definition at line 201 of file coulomb_integral_interface.F.
1.15.0