/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_ion_potential/ |
H A D | paw_energy_ion_atom.F | 29 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
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_ion_potential/ |
H A D | paw_energy_ion_atom.F | 29 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
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/minimizer/ |
H A D | ofpw_cgminimize.F | 34 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
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/ |
H A D | mm_loop.F | 25 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
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/ |
H A D | mm_loop.F | 25 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
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/minimizer/ |
H A D | ofpw_cgminimize.F | 34 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
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cgsd/ |
H A D | nominimize.F | 20 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
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H A D | bfgsminimize3.F | 32 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
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H A D | bfgsminimize2.F | 35 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
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H A D | md_energy.F | 30 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
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H A D | cgminimize2.F | 33 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
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H A D | bybminimize.F | 44 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
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H A D | bybminimize2.F | 45 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
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/minimizer/ |
H A D | c_nominimize.F | 15 real*8 ehartree,eorbit,exc,pxc,eion,ehfx,phfx 61 eion = ewald_e() 68 E(1) = Enew + eion 72 E(5) = eion
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H A D | c_cgminimize.F | 36 real*8 ehartree,eorbit,exc,pxc,eion 223 eion = ewald_e() 229 E(1) = Enew + eion 233 E(5) = eion
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H A D | c_cgminimize2.F | 34 real*8 ehartree,eorbit,exc,pxc,eion 219 eion = ewald_e() 225 E(1) = Enew + eion 229 E(5) = eion
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/minimizer/ |
H A D | c_nominimize.F | 15 real*8 ehartree,eorbit,exc,pxc,eion,ehfx,phfx 61 eion = ewald_e() 68 E(1) = Enew + eion 72 E(5) = eion
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H A D | c_cgminimize.F | 36 real*8 ehartree,eorbit,exc,pxc,eion 223 eion = ewald_e() 229 E(1) = Enew + eion 233 E(5) = eion
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H A D | c_bfgsminimize.F | 35 real*8 ehartree,eorbit,exc,pxc,eion 205 eion = ewald_e() 212 E(1) = Enew + eion 216 E(5) = eion
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/ |
H A D | nominimize.F | 20 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
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H A D | md_energy.F | 30 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
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H A D | bfgsminimize2.F | 35 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
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H A D | bfgsminimize3.F | 32 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
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H A D | cgminimize2.F | 33 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
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H A D | bybminimize.F | 44 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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