/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | mp2_cphf.F | 318 NULLIFY (mo_coeff_v_beta, fm_struct_tmp) 323 CALL cp_fm_set_all(mo_coeff_v_beta, 0.0_dp) 410 mo_coeff_v_beta=mo_coeff_v_beta, & 430 mo_coeff_v_beta=mo_coeff_v, & 456 mo_coeff_v_beta=mo_coeff_v_beta, & 476 mo_coeff_v_beta=mo_coeff_v, & 618 mo_coeff_v_beta=mo_coeff_v_beta, & 638 mo_coeff_v_beta=mo_coeff_v, & 656 CALL cp_fm_release(mo_coeff_v_beta) 1612 mo_coeff_v_beta=mo_coeff_v_beta, & [all …]
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H A D | mp2_gpw.F | 176 mo_coeff_o, mo_coeff_o_beta, mo_coeff_v, mo_coeff_v_beta local 417 homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, mo_coeff_all_beta, mo_coeff_gw_beta) 449 homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, Eigenval_beta, Emp2_AB) 457 sab_orb_sub, mo_coeff_o_beta, mo_coeff_v_beta, mp2_env%mp2_gpw%eps_filter, unit_nr, & 486 NULLIFY (mp2_env%ri_grad%mo_coeff_v_beta) 487 CALL dbcsr_init_p(mp2_env%ri_grad%mo_coeff_v_beta) 488 CALL dbcsr_copy(mp2_env%ri_grad%mo_coeff_v_beta, mo_coeff_v_beta, name="mo_coeff_v_b") 516 CALL dbcsr_release(mo_coeff_v_beta) 517 DEALLOCATE (mo_coeff_v_beta) 668 CALL dbcsr_release(mp2_env%ri_grad%mo_coeff_v_beta) [all …]
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H A D | mp2_ri_grad.F | 192 mo_coeff_v_beta local 231 NULLIFY (mo_coeff_o_beta, mo_coeff_v_beta, G_P_ia_beta) 233 mo_coeff_v_beta => mp2_env%ri_grad%mo_coeff_v_beta 288 CALL dbcsr_create(Lag_nu_a_2_beta%matrix, template=mo_coeff_v_beta) 316 … G_P_ia_beta(L_counter), matrix_P_inu_beta, mo_coeff_v_beta, mo_coeff_o_beta) 346 … CALL dbcsr_multiply("N", "T", 1.0_dp, mo_coeff_v_beta, G_P_ia_beta(L_counter)%matrix, & 436 mo_coeff_v_beta, mo_coeff_o_beta) 1016 G_P_ia_beta, G_P_inu_beta, mo_coeff_v_beta, mo_coeff_o_beta) argument 1024 TYPE(dbcsr_type), INTENT(IN), OPTIONAL :: mo_coeff_v_beta, mo_coeff_o_beta local 1032 …alpha_beta = PRESENT(G_P_ia_beta) .AND. PRESENT(G_P_inu_beta) .AND. PRESENT(mo_coeff_v_beta) .AND.… [all …]
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H A D | mp2_gpw_method.F | 110 mo_coeff_v_beta, Eigenval_beta, Emp2_AB) argument 133 TYPE(dbcsr_type), OPTIONAL, POINTER :: mo_coeff_o_beta, mo_coeff_v_beta local 183 PRESENT(mo_coeff_v_beta) .AND. & 474 CALL dbcsr_multiply("T", "N", 1.0_dp, matrix_ia_jnu_beta, mo_coeff_v_beta, &
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H A D | mp2_types.F | 171 mo_coeff_v, mo_coeff_v_beta component
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H A D | mp2_integrals.F | 186 … gd_B_virtual_beta, homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, & argument 231 TYPE(dbcsr_type), OPTIONAL, POINTER :: mo_coeff_o_beta, mo_coeff_v_beta, & local 293 PRESENT(mo_coeff_v_beta)) do_alpha_beta = .TRUE. 609 … mo_coeff_o_beta, mo_coeff_v_beta, eps_filter, max_row_col_local_beta, sub_proc_map, & 691 … mo_coeff_o_beta, mo_coeff_v_beta, eps_filter, max_row_col_local_beta, sub_proc_map, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | mp2_cphf.F | 318 NULLIFY (mo_coeff_v_beta, fm_struct_tmp) 323 CALL cp_fm_set_all(mo_coeff_v_beta, 0.0_dp) 410 mo_coeff_v_beta=mo_coeff_v_beta, & 430 mo_coeff_v_beta=mo_coeff_v, & 456 mo_coeff_v_beta=mo_coeff_v_beta, & 476 mo_coeff_v_beta=mo_coeff_v, & 618 mo_coeff_v_beta=mo_coeff_v_beta, & 638 mo_coeff_v_beta=mo_coeff_v, & 656 CALL cp_fm_release(mo_coeff_v_beta) 1612 mo_coeff_v_beta=mo_coeff_v_beta, & [all …]
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H A D | mp2_ri_grad.F | 191 mo_coeff_v_beta local 230 NULLIFY (mo_coeff_o_beta, mo_coeff_v_beta, G_P_ia_beta) 232 mo_coeff_v_beta => mp2_env%ri_grad%mo_coeff_v_beta 287 CALL dbcsr_create(Lag_nu_a_2_beta%matrix, template=mo_coeff_v_beta) 315 … G_P_ia_beta(L_counter), matrix_P_inu_beta, mo_coeff_v_beta, mo_coeff_o_beta) 345 … CALL dbcsr_multiply("N", "T", 1.0_dp, mo_coeff_v_beta, G_P_ia_beta(L_counter)%matrix, & 435 mo_coeff_v_beta, mo_coeff_o_beta) 1009 G_P_ia_beta, G_P_inu_beta, mo_coeff_v_beta, mo_coeff_o_beta) argument 1017 TYPE(dbcsr_type), INTENT(IN), OPTIONAL :: mo_coeff_v_beta, mo_coeff_o_beta local 1025 …alpha_beta = PRESENT(G_P_ia_beta) .AND. PRESENT(G_P_inu_beta) .AND. PRESENT(mo_coeff_v_beta) .AND.… [all …]
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H A D | mp2_gpw.F | 202 mo_coeff_o, mo_coeff_o_beta, mo_coeff_v, mo_coeff_v_beta local 463 homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, mo_coeff_all_beta, mo_coeff_gw_beta) 495 homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, Eigenval_beta, Emp2_AB) 503 sab_orb_sub, mo_coeff_o_beta, mo_coeff_v_beta, mp2_env%mp2_gpw%eps_filter, unit_nr, & 532 NULLIFY (mp2_env%ri_grad%mo_coeff_v_beta) 533 CALL dbcsr_init_p(mp2_env%ri_grad%mo_coeff_v_beta) 534 CALL dbcsr_copy(mp2_env%ri_grad%mo_coeff_v_beta, mo_coeff_v_beta, name="mo_coeff_v_b") 562 CALL dbcsr_release(mo_coeff_v_beta) 563 DEALLOCATE (mo_coeff_v_beta) 764 CALL dbcsr_release(mp2_env%ri_grad%mo_coeff_v_beta) [all …]
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H A D | mp2_gpw_method.F | 110 mo_coeff_v_beta, Eigenval_beta, Emp2_AB) argument 133 TYPE(dbcsr_type), OPTIONAL, POINTER :: mo_coeff_o_beta, mo_coeff_v_beta local 183 PRESENT(mo_coeff_v_beta) .AND. & 474 CALL dbcsr_multiply("T", "N", 1.0_dp, matrix_ia_jnu_beta, mo_coeff_v_beta, &
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H A D | mp2_types.F | 211 mo_coeff_v, mo_coeff_v_beta component
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H A D | mp2_integrals.F | 218 … gd_B_virtual_beta, homo_beta, mo_coeff_o_beta, mo_coeff_v_beta, & argument 268 TYPE(dbcsr_type), OPTIONAL, POINTER :: mo_coeff_o_beta, mo_coeff_v_beta, & local 328 PRESENT(mo_coeff_v_beta)) do_alpha_beta = .TRUE. 612 … mo_coeff_o_beta, mo_coeff_v_beta, eps_filter, max_row_col_local_beta, sub_proc_map, & 694 … mo_coeff_o_beta, mo_coeff_v_beta, eps_filter, max_row_col_local_beta, sub_proc_map, &
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