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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/cp2k/
H A Dsets.py463 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),
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dlibint_2c_3c.F60 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
H A Dhfx_types.F675 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 …]
H A Dmp2_eri.F117 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 …]
H A Dmp2_integrals.F246 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)
H A Dxas_tdp_types.F366 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
H A Dmp2_ri_2c.F199 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, &
H A Dmp2_gpw.F151 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) &
H A Dmp2_setup.F244 …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)
H A Dqs_tensors.F178 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 …]
H A Dmp2_eri_gpw.F525 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
H A Dxas_tdp_integrals.F357 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
H A Dhfx_pair_list_methods.F135 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)
H A Dmp2_gpw_method.F147 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dlibint_2c_3c.F60 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
H A Dmp2_eri.F117 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 …]
H A Dxas_tdp_types.F352 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
H A Dmp2_ri_2c.F201 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, &
H A Dhfx_types.F114 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 …]
H A Dqs_tensors.F173 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 …]
H A Dmp2_setup.F87 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)
H A Dmp2_eri_gpw.F522 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
H A Dhfx_pair_list_methods.F135 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)
H A Dmp2_gpw_method.F147 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)
/dports/comms/redsea/redsea-0.20/src/
H A Dgroups.cc168 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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