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Searched refs:pspw_charge_Energy_ion (Results 1 – 24 of 24) sorted by relevance

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/minimizer/
H A Dofpw_cgminimize.F91 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge local
93 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
141 E(20) = pspw_charge_Energy_ion()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/minimizer/
H A Dofpw_cgminimize.F91 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge
93 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
141 E(20) = pspw_charge_Energy_ion()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cgsd/
H A Dnominimize.F65 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge
67 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
187 E(20) = pspw_charge_Energy_ion() !*** independent of psi ***
H A Dbfgsminimize3.F92 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge
94 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
279 E(20) = pspw_charge_Energy_ion()
H A Dbfgsminimize2.F94 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge
96 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
280 E(20) = pspw_charge_Energy_ion()
H A Dcgminimize2.F90 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge
92 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
294 E(20) = pspw_charge_Energy_ion()
H A Dbfgsminimize.F99 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge
101 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
467 E(20) = pspw_charge_Energy_ion()
H A Dcgminimize.F100 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge
102 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
478 E(20) = pspw_charge_Energy_ion()
H A Dbybminimize.F98 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge
100 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
400 E(20) = pspw_charge_Energy_ion()
H A Dbybminimize2.F103 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge
106 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
461 E(20) = pspw_charge_Energy_ion()
H A Dmd_energy.F54 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge
56 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/
H A Dnominimize.F68 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge
70 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
182 E(50) = pspw_charge_Energy_ion()
H A Dbfgsminimize2.F97 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge local
99 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
323 E(50) = pspw_charge_Energy_ion()
H A Dbfgsminimize3.F95 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge local
97 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
325 E(50) = pspw_charge_Energy_ion()
H A Dcgminimize2.F93 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge local
95 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
339 E(50) = pspw_charge_Energy_ion()
H A Dcgminimize.F103 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge local
104 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
535 E(50) = pspw_charge_Energy_ion()
H A Dbybminimize.F101 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge local
103 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
499 E(50) = pspw_charge_Energy_ion()
H A Dbfgsminimize.F102 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge local
104 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
495 E(50) = pspw_charge_Energy_ion()
H A Dmd_energy.F54 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge local
56 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
H A Dbybminimize2.F123 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge local
126 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
639 evnl = pspw_charge_Energy_ion()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/
H A Dinner_loop.F132 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge local
133 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
861 E(50) = pspw_charge_Energy_ion()
H A Dinner_loop_md.F132 real*8 pspw_charge_Energy_ion,pspw_charge_Energy_charge local
133 external pspw_charge_Energy_ion,pspw_charge_Energy_charge
956 E(20) = pspw_charge_Energy_ion()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/charge/
H A Dpspw_charge.F911 real*8 function pspw_charge_Energy_ion() function
950 pspw_charge_Energy_ion = energy
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/charge/
H A Dpspw_charge.F910 real*8 function pspw_charge_Energy_ion()
947 pspw_charge_Energy_ion = energy