Go to the source code of this file.
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module | rpa_grad |
| Routines to calculate RI-RPA and SOS-MP2 gradients.
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pure subroutine, public | rpa_grad::rpa_grad_needed_mem (homo, virtual, dimen_RI, mem_per_rank, mem_per_repl, do_ri_sos_laplace_mp2) |
| Calculates the necessary minimum memory for the Gradient code ion MiB. More...
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subroutine, public | rpa_grad::rpa_grad_create (rpa_grad, fm_mat_Q, fm_mat_S, homo, virtual, mp2_env, Eigenval, unit_nr, do_ri_sos_laplace_mp2) |
| Creates the arrays of a rpa_grad_type. More...
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subroutine, public | rpa_grad::rpa_grad_copy_q (fm_mat_Q, rpa_grad) |
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subroutine, public | rpa_grad::rpa_grad_matrix_operations (mp2_env, rpa_grad, do_ri_sos_laplace_mp2, fm_mat_Q, fm_mat_Q_gemm, dgemm_counter, fm_mat_S, omega, homo, virtual, Eigenval, weight, unit_nr) |
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subroutine, public | rpa_grad::rpa_grad_finalize (rpa_grad, mp2_env, para_env_sub, para_env, qs_env, gd_array, color_sub, do_ri_sos_laplace_mp2, homo, virtual) |
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