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(git:b77b4be)
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(git:b77b4be)
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Routines to calculate MP2 energy. More...
Functions/Subroutines | |
| subroutine, public | mp2_direct_energy (dimen, occ_i, occ_j, mp2_biel, mp2_env, c_i, auto_i, emp2, emp2_cou, emp2_ex, qs_env, para_env, unit_nr, c_j, auto_j) |
| ... | |
| subroutine, public | mp2_canonical_direct_single_batch (emp2, emp2_cou, emp2_ex, mp2_env, qs_env, para_env, mp2_biel, dimen, c, auto, i_batch_start, ni_occupied, occupied, elements_ij_proc, ij_list_proc, nj_occupied, j_batch_start, occupied_beta, c_beta, auto_beta, integ_mp2) |
| ... | |
Routines to calculate MP2 energy.
| subroutine, public mp2_direct_method::mp2_direct_energy | ( | integer | dimen, |
| integer | occ_i, | ||
| integer | occ_j, | ||
| type(mp2_biel_type) | mp2_biel, | ||
| type(mp2_type) | mp2_env, | ||
| real(kind=dp), dimension(dimen, dimen) | c_i, | ||
| real(kind=dp), dimension(dimen) | auto_i, | ||
| real(kind=dp) | emp2, | ||
| real(kind=dp) | emp2_cou, | ||
| real(kind=dp) | emp2_ex, | ||
| type(qs_environment_type), pointer | qs_env, | ||
| type(mp_para_env_type), pointer | para_env, | ||
| integer | unit_nr, | ||
| real(kind=dp), dimension(dimen, dimen), optional | c_j, | ||
| real(kind=dp), dimension(dimen), optional | auto_j | ||
| ) |
...
| dimen | ... |
| occ_i | ... |
| occ_j | ... |
| mp2_biel | ... |
| mp2_env | ... |
| C_i | ... |
| Auto_i | ... |
| Emp2 | ... |
| Emp2_Cou | ... |
| Emp2_ex | ... |
| qs_env | ... |
| para_env | ... |
| unit_nr | ... |
| C_j | ... |
| Auto_j | ... |
Definition at line 79 of file mp2_direct_method.F.
| subroutine, public mp2_direct_method::mp2_canonical_direct_single_batch | ( | real(kind=dp), intent(inout) | emp2, |
| real(kind=dp), intent(inout) | emp2_cou, | ||
| real(kind=dp), intent(inout) | emp2_ex, | ||
| type(mp2_type) | mp2_env, | ||
| type(qs_environment_type), pointer | qs_env, | ||
| type(mp_para_env_type), intent(in) | para_env, | ||
| type(mp2_biel_type), intent(in) | mp2_biel, | ||
| integer, intent(in) | dimen, | ||
| real(kind=dp), dimension(dimen, dimen), intent(in) | c, | ||
| real(kind=dp), dimension(dimen), intent(in) | auto, | ||
| integer, intent(in) | i_batch_start, | ||
| integer, intent(in) | ni_occupied, | ||
| integer, intent(in) | occupied, | ||
| integer, intent(in) | elements_ij_proc, | ||
| integer, dimension(elements_ij_proc, 2), intent(in) | ij_list_proc, | ||
| integer, intent(in) | nj_occupied, | ||
| integer, intent(in) | j_batch_start, | ||
| integer, intent(in), optional | occupied_beta, | ||
| real(kind=dp), dimension(dimen, dimen), intent(in), optional | c_beta, | ||
| real(kind=dp), dimension(dimen), intent(in), optional | auto_beta, | ||
| real(kind=dp), dimension(:, :, :, :), intent(out), optional, allocatable | integ_mp2 | ||
| ) |
...
| Emp2 | ... |
| Emp2_Cou | ... |
| Emp2_ex | ... |
| mp2_env | ... |
| qs_env | ... |
| para_env | ... |
| mp2_biel | ... |
| dimen | ... |
| C | ... |
| Auto | ... |
| i_batch_start | ... |
| Ni_occupied | ... |
| occupied | ... |
| elements_ij_proc | ... |
| ij_list_proc | ... |
| Nj_occupied | ... |
| j_batch_start | ... |
| occupied_beta | ... |
| C_beta | ... |
| Auto_beta | ... |
| Integ_MP2 | ... |
Definition at line 382 of file mp2_direct_method.F.
1.9.8