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

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/cgsd/
H A Dpaw_nominimize.F43 double precision exc_atom,pxc_atom local
111 exc_atom = paw_energy_xc_atom()
129 E(8) = exc_atom
H A Dpaw_bfgsminimize.F63 double precision exc_atom,pxc_atom local
259 exc_atom = paw_energy_xc_atom()
277 E(8) = exc_atom
H A Dpaw_cgminimize.F63 double precision exc_atom,pxc_atom local
275 exc_atom = paw_energy_xc_atom()
294 E(8) = exc_atom
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/cgsd/
H A Dpaw_nominimize.F43 double precision exc_atom,pxc_atom
111 exc_atom = paw_energy_xc_atom()
129 E(8) = exc_atom
H A Dpaw_bfgsminimize.F63 double precision exc_atom,pxc_atom
259 exc_atom = paw_energy_xc_atom()
277 E(8) = exc_atom
H A Dpaw_cgminimize.F63 double precision exc_atom,pxc_atom
275 exc_atom = paw_energy_xc_atom()
294 E(8) = exc_atom
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cgsd/
H A Dnominimize.F30 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 ***
H A Dbfgsminimize.F55 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 ***
H A Dcgminimize.F50 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 ***
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/
H A Dnominimize.F30 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 ***
H A Dcgminimize.F50 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 ***
H A Dbfgsminimize.F55 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 ***
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/cpsd/
H A Dpaw_inner_loop_md.F137 double precision exc_atom local
774 exc_atom = paw_energy_xc_atom()
811 > + exc + exc_atom
822 E(7) = exc+exc_atom
H A Dpaw_inner_loop.F174 double precision exc_atom local
740 exc_atom = paw_energy_xc_atom()
765 E(8) = exc_atom
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/cpsd/
H A Dpaw_inner_loop_md.F137 double precision exc_atom
774 exc_atom = paw_energy_xc_atom()
811 > + exc + exc_atom
822 E(7) = exc+exc_atom
H A Dpaw_inner_loop.F174 double precision exc_atom
740 exc_atom = paw_energy_xc_atom()
765 E(8) = exc_atom
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/
H A Dinner_loop.F67 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
H A Dinner_loop_md.F66 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
H A Dinner_loop.F.mathias60 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/
H A Dinner_loop.F67 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
H A Dinner_loop.F.mathias60 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
H A Dinner_loop_md.F73 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/electron/
H A Delectron.F382 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/electron/
H A Delectron.F340 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