| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_psi/ |
| H A D | paw_electron.fh | 20 real*8 ehsic,exsic,phsic,pxsic ! SIC energies
22 common / paw_electron_block / ehsic,exsic,phsic,pxsic,
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_psi/ |
| H A D | paw_electron.fh | 20 real*8 ehsic,exsic,phsic,pxsic ! SIC energies
22 common / paw_electron_block / ehsic,exsic,phsic,pxsic,
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cgsd/ |
| H A D | nominimize.F | 29 real*8 ehsic,phsic,exsic,pxsic,ehfx,phfx
195 call electron_SIC_energies(ehsic,phsic,exsic,pxsic)
198 E(24) = phsic
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| H A D | bfgsminimize2.F | 51 real*8 ehsic,exsic,phsic,pxsic,ehfx,phfx
287 call electron_SIC_energies(ehsic,phsic,exsic,pxsic)
290 E(24) = phsic
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| H A D | cgminimize2.F | 46 real*8 ehsic,exsic,phsic,pxsic,ehfx,phfx
302 call electron_SIC_energies(ehsic,phsic,exsic,pxsic)
305 E(24) = phsic
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/electron/ |
| H A D | electron_common.fh | 20 real*8 ehsic,exsic,phsic,pxsic ! SIC energies
25 common / electron_block / ehsic,exsic,phsic,pxsic,ehfx,phfx,
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| H A D | electron.F | 480 > phsic,
483 total_energy = total_energy + ehsic + exsic - phsic - pxsic
888 > phsic,
891 phsic = 0.0d0
897 phsic0 = phsic
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/electron/ |
| H A D | electron_common.fh | 20 real*8 ehsic,exsic,phsic,pxsic ! SIC energies
26 common / electron_block / ehsic,exsic,phsic,pxsic,ehfx,phfx,
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| H A D | electron.F | 528 > phsic,
531 total_energy = total_energy + ehsic + exsic - phsic - pxsic
1032 > phsic,
1035 phsic = 0.0d0
1041 phsic0 = phsic
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/ |
| H A D | nominimize.F | 29 real*8 ehsic,phsic,exsic,pxsic,ehfx,phfx
256 call electron_SIC_energies(ehsic,phsic,exsic,pxsic)
259 E(18) = phsic
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| H A D | bfgsminimize2.F | 51 real*8 ehsic,exsic,phsic,pxsic,ehfx,phfx local
331 call electron_SIC_energies(ehsic,phsic,exsic,pxsic)
334 E(18) = phsic
|
| H A D | cgminimize2.F | 46 real*8 ehsic,exsic,phsic,pxsic,ehfx,phfx local
348 call electron_SIC_energies(ehsic,phsic,exsic,pxsic)
351 E(18) = phsic
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/sic/ |
| H A D | pspw_sic.F | 501 subroutine pspw_energy_SIC(ispin,psi_r,ehsic,phsic,exsic,pxsic) argument
506 real*8 ehsic,phsic local
526 phsic = ph_sic
531 phsic = 0.0d0
618 phsic = phsic - ph
637 call D1dB_SumAll(phsic)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/sic/ |
| H A D | pspw_sic.F | 501 subroutine pspw_energy_SIC(ispin,psi_r,ehsic,phsic,exsic,pxsic) argument
506 real*8 ehsic,phsic local
526 phsic = ph_sic
531 phsic = 0.0d0
618 phsic = phsic - ph
637 call D1dB_SumAll(phsic)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/ |
| H A D | inner_loop_qmmm_step.F | 49 real*8 ehsic,phsic,exsic,pxsic,ehfx,phfx local
607 call pspw_energy_SIC(ispin,psi_r,ehsic,phsic,exsic,pxsic)
612 E(2) = E(2) - phsic - pxsic
613 E(18) = phsic
|
| H A D | inner_loop_cprmd.F | 49 real*8 ehsic,phsic,exsic,pxsic,ehfx,phfx,espring,enlocal local
608 call pspw_energy_SIC(ispin,psi_r,ehsic,phsic,exsic,pxsic)
613 E(2) = E(2) - phsic - pxsic
614 E(18) = phsic
|
| H A D | inner_loop.F | 64 real*8 ehsic,phsic,exsic,pxsic,ehfx,phfx local
939 call pspw_energy_SIC(ispin,psi_r,ehsic,phsic,exsic,pxsic)
944 E(1) = E(1) - phsic - pxsic
945 E(18) = phsic
|
| H A D | inner_loop_md.F | 70 real*8 ehsic,phsic,exsic,pxsic,ehfx,phfx,espring,enlocal,elocal local
994 call pspw_energy_SIC(ispin,psi_r,ehsic,phsic,exsic,pxsic)
999 E(2) = E(2) - phsic - pxsic
1000 E(18) = phsic
|
| H A D | inner_loop.F.mathias | 57 real*8 ehsic,phsic,exsic,pxsic,ehfx,phfx
726 call pspw_energy_SIC(ispin,psi_r,ehsic,phsic,exsic,pxsic)
731 E(1) = E(1) - phsic - pxsic
732 E(18) = phsic
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/ |
| H A D | inner_loop_qmmm_step.F | 49 real*8 ehsic,phsic,exsic,pxsic,ehfx,phfx
607 call pspw_energy_SIC(ispin,psi_r,ehsic,phsic,exsic,pxsic)
612 E(2) = E(2) - phsic - pxsic
613 E(18) = phsic
|
| H A D | inner_loop_cprmd.F | 49 real*8 ehsic,phsic,exsic,pxsic,ehfx,phfx,espring,enlocal
608 call pspw_energy_SIC(ispin,psi_r,ehsic,phsic,exsic,pxsic)
613 E(2) = E(2) - phsic - pxsic
614 E(18) = phsic
|
| H A D | inner_loop.F | 64 real*8 ehsic,phsic,exsic,pxsic,ehfx,phfx
800 call pspw_energy_SIC(ispin,psi_r,ehsic,phsic,exsic,pxsic)
805 E(1) = E(1) - phsic - pxsic
806 E(18) = phsic
|
| H A D | inner_loop_md.F | 63 real*8 ehsic,phsic,exsic,pxsic,ehfx,phfx,espring,enlocal,elocal
826 call pspw_energy_SIC(ispin,psi_r,ehsic,phsic,exsic,pxsic)
831 E(2) = E(2) - phsic - pxsic
832 E(18) = phsic
|
| H A D | inner_loop.F.mathias | 57 real*8 ehsic,phsic,exsic,pxsic,ehfx,phfx
726 call pspw_energy_SIC(ispin,psi_r,ehsic,phsic,exsic,pxsic)
731 E(1) = E(1) - phsic - pxsic
732 E(18) = phsic
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/cpsd/ |
| H A D | inner_loop_ofpw.F | 47 real*8 ehsic,phsic,exsic,pxsic,ehfx,phfx local
|