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(git:b77b4be)
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(git:b77b4be)
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Calculation of the nuclear attraction contribution to the core Hamiltonian <a|erfc|b> :we only calculate the non-screened part. More...
Functions/Subroutines | |
| subroutine, public | build_core_ae (matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ae, nimages, cell_to_index, atcore) |
| ... | |
| subroutine, public | build_erfc (matrix_h, matrix_p, qs_kind_set, atomic_kind_set, particle_set, calpha, ccore, eps_core_charge, sab_orb, sac_ae, atcore) |
| Integrals = -Z*erfc(a*r)/r. | |
Calculation of the nuclear attraction contribution to the core Hamiltonian <a|erfc|b> :we only calculate the non-screened part.
| subroutine, public core_ae::build_core_ae | ( | type(dbcsr_p_type), dimension(:, :), pointer | matrix_h, |
| type(dbcsr_p_type), dimension(:, :), pointer | matrix_p, | ||
| type(qs_force_type), dimension(:), pointer | force, | ||
| type(virial_type), pointer | virial, | ||
| logical, intent(in) | calculate_forces, | ||
| logical | use_virial, | ||
| integer | nder, | ||
| type(qs_kind_type), dimension(:), pointer | qs_kind_set, | ||
| type(atomic_kind_type), dimension(:), pointer | atomic_kind_set, | ||
| type(particle_type), dimension(:), pointer | particle_set, | ||
| type(neighbor_list_set_p_type), dimension(:), pointer | sab_orb, | ||
| type(neighbor_list_set_p_type), dimension(:), pointer | sac_ae, | ||
| integer, intent(in) | nimages, | ||
| integer, dimension(:, :, :), pointer | cell_to_index, | ||
| real(kind=dp), dimension(:), intent(inout), optional | atcore | ||
| ) |
...
| matrix_h | ... |
| matrix_p | ... |
| force | ... |
| virial | ... |
| calculate_forces | ... |
| use_virial | ... |
| nder | ... |
| qs_kind_set | ... |
| atomic_kind_set | ... |
| particle_set | ... |
| sab_orb | ... |
| sac_ae | ... |
| nimages | ... |
| cell_to_index | ... |
| atcore | ... |
Definition at line 83 of file core_ae.F.
| subroutine, public core_ae::build_erfc | ( | type(dbcsr_p_type) | matrix_h, |
| type(dbcsr_p_type), dimension(:) | matrix_p, | ||
| type(qs_kind_type), dimension(:), pointer | qs_kind_set, | ||
| type(atomic_kind_type), dimension(:), pointer | atomic_kind_set, | ||
| type(particle_type), dimension(:), pointer | particle_set, | ||
| real(kind=dp), dimension(:), intent(in) | calpha, | ||
| real(kind=dp), dimension(:), intent(in) | ccore, | ||
| real(kind=dp), intent(in) | eps_core_charge, | ||
| type(neighbor_list_set_p_type), dimension(:), pointer | sab_orb, | ||
| type(neighbor_list_set_p_type), dimension(:), pointer | sac_ae, | ||
| real(kind=dp), dimension(:), intent(inout), optional | atcore | ||
| ) |
Integrals = -Z*erfc(a*r)/r.
| matrix_h | ... |
| matrix_p | ... |
| qs_kind_set | ... |
| atomic_kind_set | ... |
| particle_set | ... |
| calpha | ... |
| ccore | ... |
| eps_core_charge | ... |
| sab_orb | ... |
| sac_ae | ... |
| atcore | ... |
Definition at line 605 of file core_ae.F.
1.9.8