/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/cp2k/ |
H A D | sets.py | 463 potential_type: str = None, 572 potential_type = potential_type if potential_type else "SHORTRANGE" 586 "POTENTIAL_TYPE": Keyword("POTENTIAL_TYPE", potential_type), 591 potential_type = potential_type if potential_type else "TRUNCATED" 594 "POTENTIAL_TYPE": Keyword("POTENTIAL_TYPE", potential_type),
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | libint_2c_3c.F | 60 INTEGER :: potential_type component 136 op = potential_parameter%potential_type 341 SELECT CASE (potential_parameter%potential_type) 447 IF (potential_parameter%potential_type == do_potential_truncated .OR. & 448 potential_parameter%potential_type == do_potential_short) THEN 450 ELSEIF (potential_parameter%potential_type == do_potential_coulomb) THEN 531 op = potential_parameter%potential_type
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H A D | hfx_types.F | 675 actual_x_data%potential_parameter%potential_type = int_val 1036 hfx_pot%potential_type = x_data%potential_parameter%potential_type 1130 IF (.NOT. explicit .OR. ri_metric%potential_type == 0) THEN 1131 ri_metric%potential_type = hfx_pot%potential_type 1241 IF (ri_metric%potential_type == do_potential_short) THEN 1245 IF (hfx_pot%potential_type == do_potential_short) THEN 1251 same_op = ri_metric%potential_type == hfx_pot%potential_type 1257 IF (same_op .AND. hfx_pot%potential_type == do_potential_short) THEN 1980 SELECT CASE (x_data%potential_parameter%potential_type) 2582 SELECT CASE (ri_metric%potential_type) [all …]
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H A D | mp2_eri.F | 117 INTEGER, INTENT(IN) :: potential_type local 285 param%par, potential_type, omega, & 368 INTEGER, INTENT(IN) :: potential_type local 623 INTEGER, INTENT(IN) :: potential_type local 899 param%par, potential_type, omega, & 1062 SUBROUTINE integrate_set_3c(param, potential_type, omega, & argument 1082 INTEGER, INTENT(IN) :: potential_type local 1504 FUNCTION convert_potential_type(potential_type) RESULT(res) 1505 INTEGER, INTENT(IN) :: potential_type local 1508 IF (potential_type == do_potential_coulomb) THEN [all …]
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H A D | mp2_integrals.F | 246 ngroup_im_time_P, nimg, nkind, num_small_eigen, potential_type, ri_metric_type, virtual, & local 295 …IF ((ri_metric%potential_type == do_potential_short .OR. ri_metric%potential_type == do_potential_… 307 potential_type = qs_env%mp2_env%potential_parameter%potential_type 308 ri_metric_type = ri_metric%potential_type 313 ((potential_type == do_potential_long .OR. ri_metric_type == do_potential_long) & 438 SELECT CASE (ri_metric%potential_type) 577 …(ri_metric%potential_type == do_potential_coulomb .OR. ri_metric%potential_type == do_potential_lo… 578 eri_method == do_eri_os .AND. ri_metric%potential_type == do_potential_coulomb) THEN 588 …CALL mp2_eri_3c_integrate(eri_param, ri_metric%potential_type, ri_metric%omega, para_env_sub, qs_e… 681 … ri_metric%potential_type, ri_metric%omega, mat_munu, qs_env, task_list_sub)
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H A D | xas_tdp_types.F | 366 xas_tdp_control%x_potential%potential_type = do_potential_coulomb 370 xas_tdp_control%ri_m_potential%potential_type = do_potential_coulomb 570 i_val=xas_tdp_control%x_potential%potential_type) 572 IF (xas_tdp_control%x_potential%potential_type == do_potential_truncated) THEN 585 IF (xas_tdp_control%x_potential%potential_type == do_potential_short) THEN 604 i_val=xas_tdp_control%ri_m_potential%potential_type) 607 IF (xas_tdp_control%ri_m_potential%potential_type == do_potential_truncated) THEN 620 IF (xas_tdp_control%ri_m_potential%potential_type == do_potential_short) THEN
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H A D | mp2_ri_2c.F | 199 IF (ri_metric%potential_type == potential%potential_type .AND. .NOT. do_im_time) THEN 723 nsgf, potential_type, proc_receive, proc_receive_static, proc_send, proc_send_static, & local 782 potential_type = potential%potential_type 785 .AND. potential_type .EQ. do_potential_coulomb .OR. & 786 (eri_method .EQ. do_eri_mme .AND. potential_type .EQ. do_potential_long)) THEN 788 … CALL mp2_eri_2c_integrate(eri_param, potential_type, potential%omega, para_env_sub, qs_env, & 794 (potential_type == do_potential_long .AND. qs_env%mp2_env%eri_method == do_eri_os) & 795 … .OR. (potential_type == do_potential_id .AND. qs_env%mp2_env%eri_method == do_eri_mme)) THEN 798 potential_type, &
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H A D | mp2_gpw.F | 151 potential_type, ri_metric_type local 310 IF (mp2_env%ri_metric%potential_type == ri_default) THEN 312 mp2_env%ri_metric%potential_type = do_potential_id 314 mp2_env%ri_metric%potential_type = do_potential_truncated 323 IF (mp2_env%ri_metric%potential_type == ri_default) THEN 324 mp2_env%ri_metric%potential_type = do_potential_coulomb 347 ri_metric_type = mp2_env%ri_metric%potential_type 350 potential_type = mp2_env%potential_parameter%potential_type 354 ((potential_type == do_potential_long .OR. ri_metric_type == do_potential_long) &
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H A D | mp2_setup.F | 244 …on_vals_val_get(mp2_section, "RI%RI_METRIC%POTENTIAL_TYPE", i_val=mp2_env%ri_metric%potential_type) 249 IF (mp2_env%ri_metric%potential_type == do_potential_short) THEN 288 i_val=mp2_env%potential_parameter%potential_type)
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H A D | qs_tensors.F | 178 IF (potential_parameter%potential_type == do_potential_id) THEN 192 ELSE IF (potential_parameter%potential_type == do_potential_coulomb) THEN 206 ELSE IF (potential_parameter%potential_type == do_potential_truncated .OR. & 207 potential_parameter%potential_type == do_potential_short) THEN 289 pot_par_2%potential_type = do_potential_id 292 pot_par_1%potential_type = do_potential_id 656 op_ij = potential_parameter%potential_type 658 op_jk = potential_parameter%potential_type 924 op_ij = potential_parameter%potential_type 926 op_jk = potential_parameter%potential_type [all …]
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H A D | mp2_eri_gpw.F | 525 SUBROUTINE calc_potential_gpw(rho_r, rho_g, poisson_env, pot_g, potential_type, omega) argument 529 INTEGER, INTENT(IN), OPTIONAL :: potential_type local 540 IF (PRESENT(potential_type)) THEN 541 my_potential_type = potential_type
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H A D | xas_tdp_integrals.F | 357 IF (potential_parameter%potential_type == do_potential_truncated .OR. & 358 potential_parameter%potential_type == do_potential_short) THEN 361 ELSE IF (potential_parameter%potential_type == do_potential_coulomb) THEN 448 IF (potential_parameter%potential_type == do_potential_truncated) THEN 1093 xas_tdp_control%ri_m_potential%potential_type, qs_env, & 1105 xas_tdp_control%ri_m_potential%potential_type, qs_env, & 1205 pot%potential_type = do_potential_coulomb 1286 IF (xas_tdp_control%ri_m_potential%potential_type == do_potential_truncated) THEN 1338 IF (xas_tdp_control%x_potential%potential_type == do_potential_truncated) THEN
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H A D | hfx_pair_list_methods.F | 135 IF (potential_parameter%potential_type == do_potential_truncated .OR. & 136 potential_parameter%potential_type == do_potential_short .OR. & 137 potential_parameter%potential_type == do_potential_mix_cl_trunc) THEN 140 IF (potential_parameter%potential_type == do_potential_TShPSC) THEN 162 SELECT CASE (potential_parameter%potential_type)
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H A D | mp2_gpw_method.F | 147 INTEGER :: p_best, potential_type, proc_receive, proc_send, q, q_best, row, row_offset, & local 423 potential_type = qs_env%mp2_env%potential_parameter%potential_type 449 CALL calc_potential_gpw(rho_r, rho_g, poisson_env, pot_g, potential_type, omega)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | libint_2c_3c.F | 60 INTEGER :: potential_type component 133 op = potential_parameter%potential_type 306 SELECT CASE (potential_parameter%potential_type) 412 IF (potential_parameter%potential_type == do_potential_truncated .OR. & 413 potential_parameter%potential_type == do_potential_short) THEN 415 ELSEIF (potential_parameter%potential_type == do_potential_coulomb) THEN 496 op = potential_parameter%potential_type
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H A D | mp2_eri.F | 117 INTEGER, INTENT(IN) :: potential_type local 286 param%par, potential_type, omega, & 369 INTEGER, INTENT(IN) :: potential_type local 624 INTEGER, INTENT(IN) :: potential_type local 900 param%par, potential_type, omega, & 1063 SUBROUTINE integrate_set_3c(param, potential_type, omega, & argument 1083 INTEGER, INTENT(IN) :: potential_type local 1506 FUNCTION convert_potential_type(potential_type) RESULT(res) 1507 INTEGER, INTENT(IN) :: potential_type local 1510 IF (potential_type == do_potential_coulomb) THEN [all …]
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H A D | xas_tdp_types.F | 352 xas_tdp_control%x_potential%potential_type = do_potential_coulomb 356 xas_tdp_control%ri_m_potential%potential_type = do_potential_coulomb 558 i_val=xas_tdp_control%x_potential%potential_type) 560 IF (xas_tdp_control%x_potential%potential_type == do_potential_truncated) THEN 573 IF (xas_tdp_control%x_potential%potential_type == do_potential_short) THEN 592 i_val=xas_tdp_control%ri_m_potential%potential_type) 594 IF (xas_tdp_control%ri_m_potential%potential_type == do_potential_truncated) THEN 607 IF (xas_tdp_control%ri_m_potential%potential_type == do_potential_short) THEN
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H A D | mp2_ri_2c.F | 201 IF (ri_metric%potential_type == potential%potential_type .AND. .NOT. do_im_time) THEN 725 nsgf, potential_type, proc_receive, proc_receive_static, proc_send, proc_send_static, & local 784 potential_type = potential%potential_type 787 .AND. potential_type .EQ. do_potential_coulomb .OR. & 788 (eri_method .EQ. do_eri_mme .AND. potential_type .EQ. do_potential_long)) THEN 790 … CALL mp2_eri_2c_integrate(eri_param, potential_type, potential%omega, para_env_sub, qs_env, & 796 (potential_type == do_potential_long .AND. qs_env%mp2_env%eri_method == do_eri_os) & 797 … .OR. (potential_type == do_potential_id .AND. qs_env%mp2_env%eri_method == do_eri_mme)) THEN 800 potential_type, &
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H A D | hfx_types.F | 114 INTEGER :: potential_type !! 1/r/ erfc(wr)/r ... component 541 actual_x_data%potential_parameter%potential_type = int_val 566 IF (actual_x_data%potential_parameter%potential_type == do_potential_short) THEN 1133 IF (x_data(1, 1)%potential_parameter%potential_type == do_potential_truncated .OR. & 1134 x_data(1, 1)%potential_parameter%potential_type == do_potential_mix_cl_trunc) THEN 1273 IF (x_data%potential_parameter%potential_type /= do_potential_truncated .AND. & 1274 x_data%potential_parameter%potential_type /= do_potential_short .AND. & 1275 x_data%potential_parameter%potential_type /= do_potential_mix_cl_trunc .AND. & 1276 x_data%potential_parameter%potential_type /= do_potential_id) THEN 1297 SELECT CASE (x_data%potential_parameter%potential_type) [all …]
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H A D | qs_tensors.F | 173 IF (potential_parameter%potential_type == do_potential_id) THEN 187 ELSE IF (potential_parameter%potential_type == do_potential_coulomb) THEN 201 ELSE IF (potential_parameter%potential_type == do_potential_truncated .OR. & 202 potential_parameter%potential_type == do_potential_short) THEN 302 pot_par_2%potential_type = do_potential_id 305 pot_par_1%potential_type = do_potential_id 625 op_ij = potential_parameter%potential_type 627 op_jk = potential_parameter%potential_type 873 op_ij = potential_parameter%potential_type 875 op_jk = potential_parameter%potential_type [all …]
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H A D | mp2_setup.F | 87 CALL section_vals_val_get(mp2_section, "RI_METRIC", i_val=mp2_env%ri_metric%potential_type) 94 IF (mp2_env%ri_metric%potential_type == do_potential_short) THEN 103 i_val=mp2_env%potential_parameter%potential_type) 418 SELECT CASE (ri_metric%potential_type)
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H A D | mp2_eri_gpw.F | 522 SUBROUTINE calc_potential_gpw(rho_r, rho_g, poisson_env, pot_g, potential_type, omega) argument 526 INTEGER, INTENT(IN), OPTIONAL :: potential_type local 537 IF (PRESENT(potential_type)) THEN 538 my_potential_type = potential_type
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H A D | hfx_pair_list_methods.F | 135 IF (potential_parameter%potential_type == do_potential_truncated .OR. & 136 potential_parameter%potential_type == do_potential_short .OR. & 137 potential_parameter%potential_type == do_potential_mix_cl_trunc) THEN 140 IF (potential_parameter%potential_type == do_potential_TShPSC) THEN 162 SELECT CASE (potential_parameter%potential_type)
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H A D | mp2_gpw_method.F | 147 INTEGER :: p_best, potential_type, proc_receive, proc_send, q, q_best, row, row_offset, & local 423 potential_type = qs_env%mp2_env%potential_parameter%potential_type 449 CALL calc_potential_gpw(rho_r, rho_g, poisson_env, pot_g, potential_type, omega)
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/dports/comms/redsea/redsea-0.20/src/ |
H A D | groups.cc | 168 GroupType potential_type(getBits<5>(block.data, 11)); in setBlock() local 169 if (potential_type.number == 15 && in setBlock() 170 potential_type.version == GroupType::Version::B) { in setBlock() 171 type_ = potential_type; in setBlock()
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