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Searched refs:eion (Results 1 – 25 of 82) sorted by relevance

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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_ion_potential/
H A Dpaw_energy_ion_atom.F29 double precision eion local
31 eion = 0.D0
45 eion = eion + dcpl_mb(paw_ovlp_w(1)+i_w)*
55 paw_energy_ion_atom = eion
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_ion_potential/
H A Dpaw_energy_ion_atom.F29 double precision eion local
31 eion = 0.D0
45 eion = eion + dcpl_mb(paw_ovlp_w(1)+i_w)*
55 paw_energy_ion_atom = eion
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/minimizer/
H A Dofpw_cgminimize.F34 real*8 ehartree,eorbit,exc,pxc,eion local
106 eion = 0.0d0
107 if (control_version().eq.3) eion = ewald_e()
108 if (control_version().eq.4) eion = ion_ion_e()
115 E(1) = Enew + eion
119 E(5) = eion
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/
H A Dmm_loop.F25 real*8 sum,Eold,eion local
94 eion = 0.0d0
95 if (control_version().eq.3) eion = ewald_e()
98 if (control_version().eq.4) eion = ion_ion_e()
102 E(1) = eion
106 E(5) = eion
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/
H A Dmm_loop.F25 real*8 sum,Eold,eion
94 eion = 0.0d0
95 if (control_version().eq.3) eion = ewald_e()
98 if (control_version().eq.4) eion = ion_ion_e()
102 E(1) = eion
106 E(5) = eion
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/minimizer/
H A Dofpw_cgminimize.F34 real*8 ehartree,eorbit,exc,pxc,eion
106 eion = 0.0d0
107 if (control_version().eq.3) eion = ewald_e()
108 if (control_version().eq.4) eion = ion_ion_e()
115 E(1) = Enew + eion
119 E(5) = eion
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cgsd/
H A Dnominimize.F20 real*8 ehartree,eorbit,exc,pxc,eion
107 eion = 0.0d0
108 if (control_version().eq.3) eion = ewald_e()
109 if (control_version().eq.4) eion = ion_ion_e()
122 E(1) = Enew + eion
126 E(5) = eion
H A Dbfgsminimize3.F32 real*8 ehartree,eorbit,exc,pxc,eion
240 eion = 0.0d0
241 if (control_version().eq.3) eion = ewald_e()
242 if (control_version().eq.4) eion = ion_ion_e()
249 E(1) = Enew + eion
253 E(5) = eion
H A Dbfgsminimize2.F35 real*8 ehartree,eorbit,exc,pxc,eion
241 eion = 0.0d0
242 if (control_version().eq.3) eion = ewald_e()
243 if (control_version().eq.4) eion = ion_ion_e()
250 E(1) = Enew + eion
254 E(5) = eion
H A Dmd_energy.F30 real*8 e_lj,e_q,e_spring,eion
68 eion = 0.0d0
69 if (control_version().eq.3) eion = ewald_e()
70 if (control_version().eq.4) eion = ion_ion_e()
74 E(2) = eion
77 E(5) = eion
H A Dcgminimize2.F33 real*8 ehartree,eorbit,exc,pxc,eion
254 eion = 0.0d0
255 if (control_version().eq.3) eion = ewald_e()
256 if (control_version().eq.4) eion = ion_ion_e()
263 E(1) = Enew + eion
267 E(5) = eion
H A Dbybminimize.F44 real*8 ehartree,eorbit,exc,pxc,eion
168 eion = 0.0d0
169 if (control_version().eq.3) eion = ewald_e()
170 if (control_version().eq.4) eion = ion_ion_e()
302 E(1) = Enew+eion
370 E(1) = Enew + eion
374 E(5) = eion
H A Dbybminimize2.F45 real*8 ehartree,eorbit,exc,pxc,eion
170 eion = 0.0d0
171 if (control_version().eq.3) eion = ewald_e()
172 if (control_version().eq.4) eion = ion_ion_e()
353 E(1) = Enew+eion
431 E(1) = Enew + eion
435 E(5) = eion
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/minimizer/
H A Dc_nominimize.F15 real*8 ehartree,eorbit,exc,pxc,eion,ehfx,phfx
61 eion = ewald_e()
68 E(1) = Enew + eion
72 E(5) = eion
H A Dc_cgminimize.F36 real*8 ehartree,eorbit,exc,pxc,eion
223 eion = ewald_e()
229 E(1) = Enew + eion
233 E(5) = eion
H A Dc_cgminimize2.F34 real*8 ehartree,eorbit,exc,pxc,eion
219 eion = ewald_e()
225 E(1) = Enew + eion
229 E(5) = eion
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/minimizer/
H A Dc_nominimize.F15 real*8 ehartree,eorbit,exc,pxc,eion,ehfx,phfx
61 eion = ewald_e()
68 E(1) = Enew + eion
72 E(5) = eion
H A Dc_cgminimize.F36 real*8 ehartree,eorbit,exc,pxc,eion
223 eion = ewald_e()
229 E(1) = Enew + eion
233 E(5) = eion
H A Dc_bfgsminimize.F35 real*8 ehartree,eorbit,exc,pxc,eion
205 eion = ewald_e()
212 E(1) = Enew + eion
216 E(5) = eion
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/
H A Dnominimize.F20 real*8 ehartree,eorbit,exc,pxc,eion
124 eion = 0.0d0
125 if (control_version().eq.3) eion = ewald_e()
126 if (control_version().eq.4) eion = ion_ion_e()
145 E(1) = Enew + eion
149 E(5) = eion
H A Dmd_energy.F30 real*8 e_lj,e_q,e_spring,eion local
68 eion = 0.0d0
69 if (control_version().eq.3) eion = ewald_e()
70 if (control_version().eq.4) eion = ion_ion_e()
74 E(2) = eion
77 E(5) = eion
H A Dbfgsminimize2.F35 real*8 ehartree,eorbit,exc,pxc,eion local
254 eion = 0.0d0
255 if (control_version().eq.3) eion = ewald_e()
256 if (control_version().eq.4) eion = ion_ion_e()
263 E(1) = Enew + eion
267 E(5) = eion
H A Dbfgsminimize3.F32 real*8 ehartree,eorbit,exc,pxc,eion local
256 eion = 0.0d0
257 if (control_version().eq.3) eion = ewald_e()
258 if (control_version().eq.4) eion = ion_ion_e()
265 E(1) = Enew + eion
269 E(5) = eion
H A Dcgminimize2.F33 real*8 ehartree,eorbit,exc,pxc,eion local
271 eion = 0.0d0
272 if (control_version().eq.3) eion = ewald_e()
273 if (control_version().eq.4) eion = ion_ion_e()
280 E(1) = Enew + eion
284 E(5) = eion
H A Dbybminimize.F44 real*8 ehartree,eorbit,exc,pxc,eion local
199 eion = 0.0d0
200 if (control_version().eq.3) eion = ewald_e()
201 if (control_version().eq.4) eion = ion_ion_e()
371 E(1) = Enew+eion
439 E(1) = Enew + eion
443 E(5) = eion

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