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Searched refs:pspw_qmmm_spring_E (Results 1 – 25 of 38) sorted by relevance

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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/minimizer/
H A Dofpw_cgminimize.F83 real*8 pspw_qmmm_spring_E local
87 external pspw_qmmm_spring_E
130 e_spring = pspw_qmmm_spring_E()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/
H A Dmm_loop.F47 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E local
49 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
114 e_spring = pspw_qmmm_spring_E()
H A Dinner_loop_cprmd.F96 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E local
98 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
598 e_spring = pspw_qmmm_spring_E()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/
H A Dmm_loop.F47 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
49 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
114 e_spring = pspw_qmmm_spring_E()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/minimizer/
H A Dofpw_cgminimize.F83 real*8 pspw_qmmm_spring_E
87 external pspw_qmmm_spring_E
130 e_spring = pspw_qmmm_spring_E()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cgsd/
H A Dnominimize.F57 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
60 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
137 e_spring = pspw_qmmm_spring_E() !*** independent of psi ***
H A Dbfgsminimize3.F84 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
87 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
262 e_spring = pspw_qmmm_spring_E()
H A Dbfgsminimize2.F86 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
89 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
263 e_spring = pspw_qmmm_spring_E()
H A Dmd_energy.F46 real*8 pspw_qmmm_LJ_E,pspw_qmmm_mmq_Q_E,pspw_qmmm_spring_E
49 external pspw_qmmm_LJ_E,pspw_qmmm_mmq_Q_E,pspw_qmmm_spring_E
86 e_spring = pspw_qmmm_spring_E()
H A Dcgminimize2.F82 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
85 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
276 e_spring = pspw_qmmm_spring_E()
H A Dbfgsminimize.F91 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
94 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
451 e_spring = pspw_qmmm_spring_E()
H A Dcgminimize.F90 real*8 pspw_qmmm_spring_E
94 external pspw_qmmm_spring_E
437 e_spring = pspw_qmmm_spring_E()
H A Dbybminimize.F90 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
93 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
383 e_spring = pspw_qmmm_spring_E()
H A Dbybminimize2.F94 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
97 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
444 e_spring = pspw_qmmm_spring_E()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/
H A Dnominimize.F60 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
63 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
160 e_spring = pspw_qmmm_spring_E() !*** independent of psi ***
H A Dmd_energy.F46 real*8 pspw_qmmm_LJ_E,pspw_qmmm_mmq_Q_E,pspw_qmmm_spring_E local
49 external pspw_qmmm_LJ_E,pspw_qmmm_mmq_Q_E,pspw_qmmm_spring_E
86 e_spring = pspw_qmmm_spring_E()
H A Dbfgsminimize2.F89 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E local
92 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
276 e_spring = pspw_qmmm_spring_E()
H A Dbfgsminimize3.F87 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E local
90 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
278 e_spring = pspw_qmmm_spring_E()
H A Dcgminimize2.F85 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E local
88 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
293 e_spring = pspw_qmmm_spring_E()
H A Dcgminimize.F92 real*8 pspw_qmmm_spring_E local
96 external pspw_qmmm_spring_E
460 e_spring = pspw_qmmm_spring_E()
H A Dbybminimize.F93 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E local
96 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
452 e_spring = pspw_qmmm_spring_E()
H A Dbfgsminimize.F94 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E local
97 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
474 e_spring = pspw_qmmm_spring_E()
H A Dbybminimize2.F114 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E local
117 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
572 e_spring = pspw_qmmm_spring_E()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/cpsd/
H A Dinner_loop_ofpw.F100 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E local
102 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
561 e_spring = pspw_qmmm_spring_E()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/cpsd/
H A Dinner_loop_ofpw.F100 real*8 pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
102 external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
561 e_spring = pspw_qmmm_spring_E()

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