/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/minimizer/ |
H A D | ofpw_cgminimize.F | 83 real*8 pspw_qmmm_spring_E local 87 external pspw_qmmm_spring_E 130 e_spring = pspw_qmmm_spring_E()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/ |
H A D | mm_loop.F | 47 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()
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H A D | inner_loop_cprmd.F | 96 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()
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/ |
H A D | mm_loop.F | 47 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()
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/minimizer/ |
H A D | ofpw_cgminimize.F | 83 real*8 pspw_qmmm_spring_E 87 external pspw_qmmm_spring_E 130 e_spring = pspw_qmmm_spring_E()
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cgsd/ |
H A D | nominimize.F | 57 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 ***
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H A D | bfgsminimize3.F | 84 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()
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H A D | bfgsminimize2.F | 86 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()
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H A D | md_energy.F | 46 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()
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H A D | cgminimize2.F | 82 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()
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H A D | bfgsminimize.F | 91 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()
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H A D | cgminimize.F | 90 real*8 pspw_qmmm_spring_E 94 external pspw_qmmm_spring_E 437 e_spring = pspw_qmmm_spring_E()
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H A D | bybminimize.F | 90 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()
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H A D | bybminimize2.F | 94 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()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/ |
H A D | nominimize.F | 60 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 ***
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H A D | md_energy.F | 46 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()
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H A D | bfgsminimize2.F | 89 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()
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H A D | bfgsminimize3.F | 87 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()
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H A D | cgminimize2.F | 85 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()
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H A D | cgminimize.F | 92 real*8 pspw_qmmm_spring_E local 96 external pspw_qmmm_spring_E 460 e_spring = pspw_qmmm_spring_E()
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H A D | bybminimize.F | 93 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()
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H A D | bfgsminimize.F | 94 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()
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H A D | bybminimize2.F | 114 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()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/cpsd/ |
H A D | inner_loop_ofpw.F | 100 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()
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/cpsd/ |
H A D | inner_loop_ofpw.F | 100 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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