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Searched refs:eion (Results 26 – 50 of 82) sorted by relevance

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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/minimizer/
H A Dc_bybminimize.F41 real*8 ehartree,eorbit,exc,pxc,eion
144 eion = ewald_e()
266 E(1) = Enew+eion
331 E(1) = Enew + eion
335 E(5) = eion
H A Dc_bfgsminimize.F35 real*8 ehartree,eorbit,exc,pxc,eion
210 eion = ewald_e()
217 E(1) = Enew + eion
221 E(5) = eion
H A Dc_bybminimize2.F46 real*8 ehartree,eorbit,exc,pxc,eion
170 eion = ewald_e()
373 E(1) = Enew+eion
445 E(1) = Enew + eion
449 E(5) = eion
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/minimizer/
H A Dc_bybminimize.F41 real*8 ehartree,eorbit,exc,pxc,eion
140 eion = ewald_e()
261 E(1) = Enew+eion
326 E(1) = Enew + eion
330 E(5) = eion
H A Dc_bybminimize2.F42 real*8 ehartree,eorbit,exc,pxc,eion
145 eion = ewald_e()
323 E(1) = Enew+eion
393 E(1) = Enew + eion
397 E(5) = eion
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/
H A Dbybminimize2.F64 real*8 ehartree,eorbit,exc,pxc,eion,eke,evl,evnl local
208 eion = 0.0d0
209 if (control_version().eq.3) eion = ewald_e()
210 if (control_version().eq.4) eion = ion_ion_e()
454 E(1) = Enew_shared + eion
558 E(1) = Enew1 + eion
562 E(5) = eion
H A Dcgminimize.F38 real*8 ehartree,eorbit,exc,pxc,eion local
400 eion = Enew0
445 E(1) = Enew + eion
449 E(5) = eion
H A Dbfgsminimize.F38 real*8 ehartree,eorbit,exc,pxc,eion local
416 eion = Enew0
461 E(1) = Enew + eion
465 E(5) = eion
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cgsd/
H A Dbfgsminimize.F38 real*8 ehartree,eorbit,exc,pxc,eion
393 eion = Enew0
438 E(1) = Enew + eion
442 E(5) = eion
H A Dcgminimize.F38 real*8 ehartree,eorbit,exc,pxc,eion
377 eion = Enew0
422 E(1) = Enew + eion
426 E(5) = eion
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/cpsd/
H A Dinner_loop_ofpw.F42 real*8 sum,Eold,eorbit,eion,ehartr,eke,elocal,enlocal local
439 eion = 0.0d0
440 if (control_version().eq.3) eion = ewald_e()
443 if (control_version().eq.4) eion = ion_ion_e()
543 E(1) = eorbit + eion +exc+etf+ewgc-ehartr-pxc-ptf-pwgc
547 E(5) = eion
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/
H A Dinner_loop_qmmm_step.F47 real*8 sum,Eold,eorbit,eion,ehartr,eke,eki,sse,ssr local
540 eion = 0.0d0
541 if (control_version().eq.3) eion = ewald_e()
544 if (control_version().eq.4) eion = ion_ion_e()
596 E(2) = eorbit + eion + exc - ehartr - pxc
602 E(8) = eion
H A Dinner_loop_cprmd.F47 real*8 sum,Eold,eorbit,eion,ehartr,eke,eki,sse,ssr,sa1,sa2 local
537 eion = 0.0d0
538 if (control_version().eq.3) eion = ewald_e()
585 E(2) = eorbit + eion + exc - ehartr - pxc + espring
591 E(8) = eion
H A Dinner_loop.F62 real*8 sum,Eold,eorbit,eion,ehartr,eke,elocal,enlocal local
722 eion = 0.0d0
723 if (control_version().eq.3) eion = ewald_e()
726 if (control_version().eq.4) eion = ion_ion_e()
802 E(1) = eorbit + eion + exc - ehartr - pxc
806 E(5) = eion
H A Dinner_loop_md.F68 real*8 sum,Eold,eorbit,eion,ehartr,eke,eki,sse,ssr,sa1,sa2 local
861 eion = 0.0d0
862 if (control_version().eq.3) eion = ewald_e()
865 if (control_version().eq.4) eion = ion_ion_e()
917 E(2) = eorbit + eion + exc - ehartr - pxc + espring
923 E(8) = eion
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/
H A Dinner_loop_qmmm_step.F47 real*8 sum,Eold,eorbit,eion,ehartr,eke,eki,sse,ssr
540 eion = 0.0d0
541 if (control_version().eq.3) eion = ewald_e()
544 if (control_version().eq.4) eion = ion_ion_e()
596 E(2) = eorbit + eion + exc - ehartr - pxc
602 E(8) = eion
H A Dinner_loop.F62 real*8 sum,Eold,eorbit,eion,ehartr,eke,elocal,enlocal
651 eion = 0.0d0
652 if (control_version().eq.3) eion = ewald_e()
655 if (control_version().eq.4) eion = ion_ion_e()
731 E(1) = eorbit + eion + exc - ehartr - pxc
735 E(5) = eion
H A Dinner_loop_md.F61 real*8 sum,Eold,eorbit,eion,ehartr,eke,eki,sse,ssr,sa1,sa2
711 eion = 0.0d0
712 if (control_version().eq.3) eion = ewald_e()
715 if (control_version().eq.4) eion = ion_ion_e()
767 E(2) = eorbit + eion + exc - ehartr - pxc + espring
773 E(8) = eion
H A Dinner_loop_cprmd.F47 real*8 sum,Eold,eorbit,eion,ehartr,eke,eki,sse,ssr,sa1,sa2
537 eion = 0.0d0
538 if (control_version().eq.3) eion = ewald_e()
585 E(2) = eorbit + eion + exc - ehartr - pxc + espring
591 E(8) = eion
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/cpsd/
H A Dinner_loop_ofpw.F42 real*8 sum,Eold,eorbit,eion,ehartr,eke,elocal,enlocal
439 eion = 0.0d0
440 if (control_version().eq.3) eion = ewald_e()
443 if (control_version().eq.4) eion = ion_ion_e()
543 E(1) = eorbit + eion +exc+etf+ewgc-ehartr-pxc-ptf-pwgc
547 E(5) = eion
/dports/net-im/pidgin-icyque/icyque-4fc08a0/
H A DREADME.md18 Download nightly builds of [libicyque.dll](https://eion.robbmob.com/libicyque.dll) and copy into yo…
19 If you haven't used one of my other plugins before, you'll need [libjson-glib-1.0.dll](https://eion…
/dports/net-im/purple-rocketchat/purple-rocketchat-5c08ad0eacd39914d27b692d7eb42a94a991fb4c/
H A DREADME.md41 Windows nightly builds at https://eion.robbmob.com/librocketchat.dll - copy to `Program Files (x86)…
43 You'll also need [libjson-glib-1.0.dll](https://eion.robbmob.com/libjson-glib-1.0.dll) in your `Pro…
/dports/net-im/purple-hangouts/purple-hangouts-55b9f01/
H A DREADME.md6 This plugin is written by [Eion Robb](http://eion.robbmob.com/blog/) and [Mike 'Maiku' Ruprecht](ht…
60 …aller](http://eion.robbmob.com/purple-hangouts.exe) to make life easier, otherwise development bui…
/dports/net-im/purple-mattermost/purple-mattermost-2.0/
H A DAUTHORS5 Eion Robb <eion@robbmob.com>
/dports/net-im/pidgin-skypeweb/skype4pidgin-1.7/skypeweb/
H A Dpidgin-skypeweb.nsi15 !define PRODUCT_WEB_SITE "https://eion.robbmob.com/"
40 !define MUI_FINISHPAGE_SHOWREADME "https://eion.robbmob.com/README.txt"

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