/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/cgsd/ |
H A D | paw_nominimize.F | 43 double precision exc_atom,pxc_atom local 111 exc_atom = paw_energy_xc_atom() 129 E(8) = exc_atom
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H A D | paw_bfgsminimize.F | 63 double precision exc_atom,pxc_atom local 259 exc_atom = paw_energy_xc_atom() 277 E(8) = exc_atom
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H A D | paw_cgminimize.F | 63 double precision exc_atom,pxc_atom local 275 exc_atom = paw_energy_xc_atom() 294 E(8) = exc_atom
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/cgsd/ |
H A D | paw_nominimize.F | 43 double precision exc_atom,pxc_atom 111 exc_atom = paw_energy_xc_atom() 129 E(8) = exc_atom
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H A D | paw_bfgsminimize.F | 63 double precision exc_atom,pxc_atom 259 exc_atom = paw_energy_xc_atom() 277 E(8) = exc_atom
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H A D | paw_cgminimize.F | 63 double precision exc_atom,pxc_atom 275 exc_atom = paw_energy_xc_atom() 294 E(8) = exc_atom
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cgsd/ |
H A D | nominimize.F | 30 real*8 exc_atom,pxc_atom,ehartree_atom,ecmp_cmp,ecmp_pw 169 call psi_1xc_atom(exc_atom,pxc_atom) 170 E(43) = exc_atom !*** exc atom ***
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H A D | bfgsminimize.F | 55 real*8 exc_atom,pxc_atom,ehartree_atom,ecmp_cmp,ecmp_pw 488 call psi_1xc_atom(exc_atom,pxc_atom) 489 E(43) = exc_atom !*** exc atom ***
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H A D | cgminimize.F | 50 real*8 exc_atom,pxc_atom,ehartree_atom,ecmp_cmp,ecmp_pw 467 call psi_1xc_atom(exc_atom,pxc_atom) 468 E(43) = exc_atom !*** exc atom ***
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/ |
H A D | nominimize.F | 30 real*8 exc_atom,pxc_atom,ehartree_atom,ecmp_cmp,ecmp_pw 207 call psi_1xc_atom(exc_atom,pxc_atom) 208 E(43) = exc_atom !*** exc atom ***
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H A D | cgminimize.F | 50 real*8 exc_atom,pxc_atom,ehartree_atom,ecmp_cmp,ecmp_pw local 490 call psi_1xc_atom(exc_atom,pxc_atom) 491 E(43) = exc_atom !*** exc atom ***
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H A D | bfgsminimize.F | 55 real*8 exc_atom,pxc_atom,ehartree_atom,ecmp_cmp,ecmp_pw local 518 call psi_1xc_atom(exc_atom,pxc_atom) 519 E(43) = exc_atom !*** exc atom ***
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/cpsd/ |
H A D | paw_inner_loop_md.F | 137 double precision exc_atom local 774 exc_atom = paw_energy_xc_atom() 811 > + exc + exc_atom 822 E(7) = exc+exc_atom
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H A D | paw_inner_loop.F | 174 double precision exc_atom local 740 exc_atom = paw_energy_xc_atom() 765 E(8) = exc_atom
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/cpsd/ |
H A D | paw_inner_loop_md.F | 137 double precision exc_atom 774 exc_atom = paw_energy_xc_atom() 811 > + exc + exc_atom 822 E(7) = exc+exc_atom
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H A D | paw_inner_loop.F | 174 double precision exc_atom 740 exc_atom = paw_energy_xc_atom() 765 E(8) = exc_atom
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/ |
H A D | inner_loop.F | 67 real*8 ehartree_atom,ecmp_cmp,ecmp_pw,exc_atom,pxc_atom 782 call psp_xc_atom(ispin,ne,psi1,exc_atom,pxc_atom) 783 E(43) = exc_atom !*** exc atom *** 793 > + exc_atom - pxc_atom
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H A D | inner_loop_md.F | 66 real*8 ehartree_atom,ecmp_cmp,ecmp_pw,exc_atom,pxc_atom 812 call psp_xc_atom(ispin,neq,psi1,exc_atom,pxc_atom) 820 > + exc_atom - pxc_atom
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H A D | inner_loop.F.mathias | 60 real*8 ehartree_atom,ecmp_cmp,ecmp_pw,exc_atom,pxc_atom 708 call psp_xc_atom(ispin,ne,psi1,exc_atom,pxc_atom) 709 E(43) = exc_atom !*** exc atom *** 716 c > + exc_atom - pxc_atom 719 > + exc_atom - pxc_atom
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/ |
H A D | inner_loop.F | 67 real*8 ehartree_atom,ecmp_cmp,ecmp_pw,exc_atom,pxc_atom local 886 call psp_xc_atom(ispin,ne,psi1,exc_atom,pxc_atom) 887 E(43) = exc_atom !*** exc atom *** 897 > + exc_atom - pxc_atom
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H A D | inner_loop.F.mathias | 60 real*8 ehartree_atom,ecmp_cmp,ecmp_pw,exc_atom,pxc_atom 708 call psp_xc_atom(ispin,ne,psi1,exc_atom,pxc_atom) 709 E(43) = exc_atom !*** exc atom *** 716 c > + exc_atom - pxc_atom 719 > + exc_atom - pxc_atom
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H A D | inner_loop_md.F | 73 real*8 ehartree_atom,ecmp_cmp,ecmp_pw,exc_atom,pxc_atom local 972 call psp_xc_atom(ispin,neq,psi1,exc_atom,pxc_atom) 980 > + exc_atom - pxc_atom
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/electron/ |
H A D | electron.F | 382 real*8 ehartree_atom,ecmp_cmp,ecmp_pw,exc_atom,pxc_atom,eke_core local 516 call psp_xc_atom(ispin,neq,psi_k,exc_atom,pxc_atom) 518 total_energy = total_energy + exc_atom - pxc_atom
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/electron/ |
H A D | electron.F | 340 real*8 ehartree_atom,ecmp_cmp,ecmp_pw,exc_atom,pxc_atom,eke_core 468 call psp_xc_atom(ispin,neq,psi_k,exc_atom,pxc_atom) 470 total_energy = total_energy + exc_atom - pxc_atom
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