Go to the source code of this file.
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module | mp2_gpw |
| Calls routines to get RI integrals and calculate total energies.
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subroutine, public | mp2_gpw::mp2_gpw_main (qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, mos_mp2, para_env, unit_nr, calc_forces, calc_ex, do_ri_mp2, do_ri_rpa, do_ri_sos_laplace_mp2) |
| with a big bang to mp2 More...
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subroutine, public | mp2_gpw::grep_rows_in_subgroups (para_env, para_env_sub, mo_coeff, gd_array, C) |
| ... More...
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subroutine, public | mp2_gpw::build_dbcsr_from_rows (para_env_sub, mo_coeff_to_build, Cread, mat_munu, gd_array, eps_filter) |
| Encapsulate the building of dbcsr_matrices mo_coeff_(v,o,all) More...
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subroutine, public | mp2_gpw::create_mat_munu (mat_munu, qs_env, eps_grid, blacs_env_sub, do_ri_aux_basis, do_mixed_basis, group_size_prim, do_alloc_blocks_from_nbl, do_kpoints, sab_orb_sub, dbcsr_sym_type) |
| Encapsulate the building of dbcsr_matrix mat_munu. More...
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