| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | se_fock_matrix_coulomb.F | 674 pv_glob = 0.0_dp
697 forces_local=forces_g, forces_glob=forces_r, pv_glob=pv_glob, pv_local=pv_local, &
1168 pv_glob(1, 1) = pv_glob(1, 1) + ptens11
1169 pv_glob(1, 2) = pv_glob(1, 2) + (ptens12 + ptens21)*0.5_dp
1170 pv_glob(1, 3) = pv_glob(1, 3) + (ptens13 + ptens31)*0.5_dp
1171 pv_glob(2, 1) = pv_glob(1, 2)
1172 pv_glob(2, 2) = pv_glob(2, 2) + ptens22
1173 pv_glob(2, 3) = pv_glob(2, 3) + (ptens23 + ptens32)*0.5_dp
1174 pv_glob(3, 1) = pv_glob(1, 3)
1175 pv_glob(3, 2) = pv_glob(2, 3)
[all …]
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| H A D | fist_pol_scf.F | 290 pv_local=pv_g, pv_glob=pv_nonbond)
583 pv_local=pv_g, pv_glob=pv_nonbond, efield1=efield1)
614 pv_local=pv_g, pv_glob=pv_nonbond)
674 forces_glob, pv_local, pv_glob) argument
696 pv_glob local
715 … pv_glob=pv_glob, iw=iw2, do_debug=do_debug, atomic_kind_set=atomic_kind_set, &
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| H A D | ewalds_multipole.F | 139 pv_glob local
258 forces_glob, pv_glob, efield0_sr, efield1_sr, efield2_sr)
266 charges, dipoles, quadrupoles, forces_glob, pv_glob, &
1957 pv_glob = 0.0_dp
1978 pv_glob = 0.0_dp
2012 pv_glob = 0.0_dp
2022 pv_local, pv_glob, efield0, iw=iw, do_debug=.FALSE.)
2053 pv_glob = 0.0_dp
2063 … pv_local, pv_glob, efield1=efield1, iw=iw, do_debug=.FALSE.)
2115 pv_glob(3, 3), pv_local(3, 3), tot_ene local
[all …]
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| H A D | fist_force.F | 394 … forces_glob=f_nonbond, pv_local=pv_g, pv_glob=pv_nonbond, iw=iw2, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | se_fock_matrix_coulomb.F | 674 pv_glob = 0.0_dp
697 forces_local=forces_g, forces_glob=forces_r, pv_glob=pv_glob, pv_local=pv_local, &
1168 pv_glob(1, 1) = pv_glob(1, 1) + ptens11
1169 pv_glob(1, 2) = pv_glob(1, 2) + (ptens12 + ptens21)*0.5_dp
1170 pv_glob(1, 3) = pv_glob(1, 3) + (ptens13 + ptens31)*0.5_dp
1171 pv_glob(2, 1) = pv_glob(1, 2)
1172 pv_glob(2, 2) = pv_glob(2, 2) + ptens22
1173 pv_glob(2, 3) = pv_glob(2, 3) + (ptens23 + ptens32)*0.5_dp
1174 pv_glob(3, 1) = pv_glob(1, 3)
1175 pv_glob(3, 2) = pv_glob(2, 3)
[all …]
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| H A D | fist_pol_scf.F | 290 pv_local=pv_g, pv_glob=pv_nonbond)
583 pv_local=pv_g, pv_glob=pv_nonbond, efield1=efield1)
614 pv_local=pv_g, pv_glob=pv_nonbond)
674 forces_glob, pv_local, pv_glob) argument
696 pv_glob local
715 … pv_glob=pv_glob, iw=iw2, do_debug=do_debug, atomic_kind_set=atomic_kind_set, &
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| H A D | ewalds_multipole.F | 142 pv_glob local
261 forces_glob, pv_glob, efield0_sr, efield1_sr, efield2_sr)
269 charges, dipoles, quadrupoles, forces_glob, pv_glob, &
1932 energy_glob, energy_local, enev(3, 2), o_tot_ene, pot, pv_glob(3, 3), pv_local(3, 3), & local
1961 pv_glob = 0.0_dp
1982 pv_glob = 0.0_dp
2016 pv_glob = 0.0_dp
2026 pv_local, pv_glob, efield0, iw=iw, do_debug=.FALSE.)
2057 pv_glob = 0.0_dp
2119 pv_glob(3, 3), pv_local(3, 3), tot_ene local
[all …]
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| H A D | fist_force.F | 394 … forces_glob=f_nonbond, pv_local=pv_g, pv_glob=pv_nonbond, iw=iw2, &
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