| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | ewald_environment_types.F | 63 INTEGER :: o_spline ! order of spline (SPME) component
133 … gmax, ns_max, o_spline, group, para_env, id_nr, poisson_section, precs, & argument
139 INTEGER, OPTIONAL :: gmax(3), ns_max, o_spline, group local
167 IF (PRESENT(o_spline)) o_spline = ewald_env%o_spline
197 gmax, ns_max, precs, o_spline, para_env, id_nr, poisson_section, & argument
205 INTEGER, OPTIONAL :: o_spline local
225 IF (PRESENT(o_spline)) ewald_env%o_spline = o_spline
360 CALL section_vals_val_get(ewald_section, "O_SPLINE", i_val=ewald_env%o_spline)
427 'Spline interpolation order ', ewald_env%o_spline
490 CALL section_vals_val_get(ewald_section, "O_SPLINE", i_val=ewald_env%o_spline)
[all …]
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| H A D | ewald_pw_methods.F | 71 INTEGER :: ewald_type, o_spline local
86 alpha=alpha, o_spline=o_spline, &
135 poisson_params%ewald_o_spline = o_spline
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| H A D | spme.F | 112 ncore, npart, nshell, o_spline, p1, & local
136 CALL ewald_env_get(ewald_env, alpha=alpha, o_spline=o_spline, &
148 n = o_spline
474 npart_b, o_spline, p1 local
493 CALL ewald_env_get(ewald_env, alpha=alpha, o_spline=o_spline, group=group)
504 n = o_spline
609 npart_b, o_spline, p1 local
631 CALL ewald_env_get(ewald_env, alpha=alpha, o_spline=o_spline, group=group)
642 n = o_spline
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| H A D | ewald_pw_types.F | 177 npts_s(3), ns_max, o_spline, & local
206 o_spline=o_spline, &
318 CALL init_input_type(input_settings, nsmax=o_spline, &
345 poisson_params%ewald_o_spline = o_spline
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| H A D | qmmm_per_elpot.F | 351 INTEGER :: ewald_type, gmax(3), iw, o_spline, ounit local
373 gmax=gmax, o_spline=o_spline, alpha=alpha, rcut=rcut)
405 WRITE (UNIT=iw, FMT="(T2,A,T35,A,T73,I6,T80,A)") "-", "Spline order", o_spline, "-"
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| H A D | ewald_methods_tb.F | 101 npart, o_spline, p1 local
120 CALL ewald_env_get(ewald_env, alpha=alpha, o_spline=o_spline, group=group, &
133 n = o_spline
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | ewald_environment_types.F | 63 INTEGER :: o_spline ! order of spline (SPME) component
133 … gmax, ns_max, o_spline, group, para_env, id_nr, poisson_section, precs, & argument
139 INTEGER, OPTIONAL :: gmax(3), ns_max, o_spline, group local
167 IF (PRESENT(o_spline)) o_spline = ewald_env%o_spline
197 gmax, ns_max, precs, o_spline, para_env, id_nr, poisson_section, & argument
205 INTEGER, OPTIONAL :: o_spline local
225 IF (PRESENT(o_spline)) ewald_env%o_spline = o_spline
360 CALL section_vals_val_get(ewald_section, "O_SPLINE", i_val=ewald_env%o_spline)
427 'Spline interpolation order ', ewald_env%o_spline
490 CALL section_vals_val_get(ewald_section, "O_SPLINE", i_val=ewald_env%o_spline)
[all …]
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| H A D | ewald_pw_methods.F | 71 INTEGER :: ewald_type, o_spline local
86 alpha=alpha, o_spline=o_spline, &
135 poisson_params%ewald_o_spline = o_spline
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| H A D | spme.F | 112 ncore, npart, nshell, o_spline, p1, & local
136 CALL ewald_env_get(ewald_env, alpha=alpha, o_spline=o_spline, &
148 n = o_spline
474 npart_b, o_spline, p1 local
493 CALL ewald_env_get(ewald_env, alpha=alpha, o_spline=o_spline, group=group)
504 n = o_spline
609 npart_b, o_spline, p1 local
631 CALL ewald_env_get(ewald_env, alpha=alpha, o_spline=o_spline, group=group)
642 n = o_spline
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| H A D | ewald_pw_types.F | 177 npts_s(3), ns_max, o_spline, & local
206 o_spline=o_spline, &
318 CALL init_input_type(input_settings, nsmax=o_spline, &
345 poisson_params%ewald_o_spline = o_spline
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| H A D | qmmm_per_elpot.F | 351 INTEGER :: ewald_type, gmax(3), iw, o_spline, ounit local
373 gmax=gmax, o_spline=o_spline, alpha=alpha, rcut=rcut)
405 WRITE (UNIT=iw, FMT="(T2,A,T35,A,T73,I6,T80,A)") "-", "Spline order", o_spline, "-"
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| H A D | ewald_methods_tb.F | 101 npart, o_spline, p1 local
120 CALL ewald_env_get(ewald_env, alpha=alpha, o_spline=o_spline, group=group, &
133 n = o_spline
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