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Searched refs:D3dB_r_Zero_Ends (Results 1 – 25 of 86) sorted by relevance

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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/exchange-correlation/
H A Dv_mexc.F91 call D3dB_r_Zero_Ends(1,dbl_mb(rho(1)))
234 call D3dB_r_Zero_Ends(1,dbl_mb(grx(1)))
235 call D3dB_r_Zero_Ends(1,dbl_mb(gry(1)))
236 call D3dB_r_Zero_Ends(1,dbl_mb(grz(1)))
269 call D3dB_r_Zero_Ends(1,xcp(1,1))
342 call D3dB_r_Zero_Ends(1,dbl_mb(rhoup(1)))
388 call D3dB_r_Zero_Ends(1,dbl_mb(rhodn(1)))
694 call D3dB_r_Zero_Ends(1,dbl_mb(grupx(1)))
695 call D3dB_r_Zero_Ends(1,dbl_mb(grupy(1)))
765 call D3dB_r_Zero_Ends(1,xcp(1,1))
[all …]
H A Dv_bwexc.F96 call D3dB_r_Zero_Ends(1,dbl_mb(rho(1)))
247 call D3dB_r_Zero_Ends(1,dbl_mb(grx(1)))
248 call D3dB_r_Zero_Ends(1,dbl_mb(gry(1)))
249 call D3dB_r_Zero_Ends(1,dbl_mb(grz(1)))
272 call D3dB_r_Zero_Ends(1,xcp(1,1))
343 call D3dB_r_Zero_Ends(1,dbl_mb(rhoup(1)))
382 call D3dB_r_Zero_Ends(1,dbl_mb(rhodn(1)))
616 call D3dB_r_Zero_Ends(1,dbl_mb(grupx(1)))
617 call D3dB_r_Zero_Ends(1,dbl_mb(grupy(1)))
663 call D3dB_r_Zero_Ends(1,xcp(1,1))
[all …]
H A Dv_bwexc_euv.F107 call D3dB_r_Zero_Ends(1,dbl_mb(rho(1)))
287 call D3dB_r_Zero_Ends(1,dbl_mb(grx(1)))
288 call D3dB_r_Zero_Ends(1,dbl_mb(gry(1)))
289 call D3dB_r_Zero_Ends(1,dbl_mb(grz(1)))
410 call D3dB_r_Zero_Ends(1,dbl_mb(rhoup(1)))
456 call D3dB_r_Zero_Ends(1,dbl_mb(rhodn(1)))
785 call D3dB_r_Zero_Ends(1,dbl_mb(grupx(1)))
786 call D3dB_r_Zero_Ends(1,dbl_mb(grupy(1)))
787 call D3dB_r_Zero_Ends(1,dbl_mb(grupz(1)))
788 call D3dB_r_Zero_Ends(1,dbl_mb(grdnx(1)))
[all …]
H A Dnwpw_meta_gga.F184 call D3dB_r_Zero_Ends(1,dbl_mb(tau(1)+(ms-1)*n2ft3d))
283 call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1)))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/lib/WGC/
H A Dwgc.F233 call D3dB_r_Zero_Ends(1,dbl_mb(rho1(1)))
248 call D3dB_r_Zero_Ends(1,dbl_mb(rho1(1)))
257 call D3dB_r_Zero_Ends(1,dbl_mb(rho1(1)))
278 call D3dB_r_Zero_Ends(1,dbl_mb(rho1(1)))
292 call D3dB_r_Zero_Ends(1,dbl_mb(rho1(1)))
296 call D3dB_r_Zero_Ends(1,v_out)
348 call D3dB_r_Zero_Ends(1,dcpl_mb(rho1(1)))
358 call D3dB_r_Zero_Ends(1,dcpl_mb(rho2(1)))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/lib/WGC/
H A Dwgc.F233 call D3dB_r_Zero_Ends(1,dbl_mb(rho1(1)))
248 call D3dB_r_Zero_Ends(1,dbl_mb(rho1(1)))
257 call D3dB_r_Zero_Ends(1,dbl_mb(rho1(1)))
278 call D3dB_r_Zero_Ends(1,dbl_mb(rho1(1)))
292 call D3dB_r_Zero_Ends(1,dbl_mb(rho1(1)))
296 call D3dB_r_Zero_Ends(1,v_out)
348 call D3dB_r_Zero_Ends(1,dcpl_mb(rho1(1)))
358 call D3dB_r_Zero_Ends(1,dcpl_mb(rho2(1)))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/exchange-correlation/
H A Dv_bwexc.F96 call D3dB_r_Zero_Ends(1,dbl_mb(rho(1)))
247 call D3dB_r_Zero_Ends(1,dbl_mb(grx(1)))
248 call D3dB_r_Zero_Ends(1,dbl_mb(gry(1)))
249 call D3dB_r_Zero_Ends(1,dbl_mb(grz(1)))
272 call D3dB_r_Zero_Ends(1,xcp(1,1))
343 call D3dB_r_Zero_Ends(1,dbl_mb(rhoup(1)))
382 call D3dB_r_Zero_Ends(1,dbl_mb(rhodn(1)))
616 call D3dB_r_Zero_Ends(1,dbl_mb(grupx(1)))
617 call D3dB_r_Zero_Ends(1,dbl_mb(grupy(1)))
663 call D3dB_r_Zero_Ends(1,xcp(1,1))
[all …]
H A Dv_mexc.F93 call D3dB_r_Zero_Ends(1,dbl_mb(rho(1)))
280 call D3dB_r_Zero_Ends(1,dbl_mb(grx(1)))
281 call D3dB_r_Zero_Ends(1,dbl_mb(gry(1)))
282 call D3dB_r_Zero_Ends(1,dbl_mb(grz(1)))
315 call D3dB_r_Zero_Ends(1,xcp(1,1))
391 call D3dB_r_Zero_Ends(1,dbl_mb(rhoup(1)))
437 call D3dB_r_Zero_Ends(1,dbl_mb(rhodn(1)))
793 call D3dB_r_Zero_Ends(1,dbl_mb(grupx(1)))
794 call D3dB_r_Zero_Ends(1,dbl_mb(grupy(1)))
864 call D3dB_r_Zero_Ends(1,xcp(1,1))
[all …]
H A Dv_bwexc_euv.F109 call D3dB_r_Zero_Ends(1,dbl_mb(rho(1)))
289 call D3dB_r_Zero_Ends(1,dbl_mb(grx(1)))
290 call D3dB_r_Zero_Ends(1,dbl_mb(gry(1)))
291 call D3dB_r_Zero_Ends(1,dbl_mb(grz(1)))
415 call D3dB_r_Zero_Ends(1,dbl_mb(rhoup(1)))
461 call D3dB_r_Zero_Ends(1,dbl_mb(rhodn(1)))
795 call D3dB_r_Zero_Ends(1,dbl_mb(grupx(1)))
796 call D3dB_r_Zero_Ends(1,dbl_mb(grupy(1)))
797 call D3dB_r_Zero_Ends(1,dbl_mb(grupz(1)))
798 call D3dB_r_Zero_Ends(1,dbl_mb(grdnx(1)))
[all …]
H A Dnwpw_meta_gga.F190 call D3dB_r_Zero_Ends(1,dbl_mb(tau(1)+(ms-1)*n2ft3d))
290 call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1)))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/hfx/
H A Dpspw_hfx.F921 call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
960 call D3dB_r_Zero_Ends(1,dbl_mb(tmp1(1)))
1463 call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
1613 call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
1747 call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
1869 call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
2360 call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
2396 call D3dB_r_Zero_Ends(1,dbl_mb(tmp1(1)))
2400 call D3dB_r_Zero_Ends(1,dbl_mb(tmp2(1)))
2415 call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/hfx/
H A Dpspw_hfx.F809 call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
848 call D3dB_r_Zero_Ends(1,dbl_mb(tmp1(1)))
1347 call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
1371 call D3dB_r_Zero_Ends(1,dbl_mb(tmp1(1)))
1502 call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
1633 call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
1757 call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
1791 call D3dB_r_Zero_Ends(1,dbl_mb(tmp1(1)))
1931 call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
2054 call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/
H A Dkerker_G.F157 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1)))
163 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1)))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/utilities/
H A Dkerker_G.F147 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1)))
153 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1)))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/cpsd/
H A Dpaw_inner_loop.F306 call D3dB_r_Zero_Ends(1,psi_r(1,n))
334 call D3dB_r_Zero_Ends(1,dn(1,ms))
411 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1)))
423 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp2(1)))
745 call D3dB_r_Zero_Ends(1,dn_cmp_smooth)
H A Dpaw_inner_loop_md.F310 call D3dB_r_Zero_Ends(1,psi_r(1,n))
338 call D3dB_r_Zero_Ends(1,dn(1,ms))
422 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1)))
434 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp2(1)))
779 call D3dB_r_Zero_Ends(1,dn_cmp_smooth)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/cpsd/
H A Dpaw_inner_loop.F306 call D3dB_r_Zero_Ends(1,psi_r(1,n))
334 call D3dB_r_Zero_Ends(1,dn(1,ms))
411 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1)))
423 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp2(1)))
745 call D3dB_r_Zero_Ends(1,dn_cmp_smooth)
H A Dpaw_inner_loop_md.F310 call D3dB_r_Zero_Ends(1,psi_r(1,n))
338 call D3dB_r_Zero_Ends(1,dn(1,ms))
422 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1)))
434 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp2(1)))
779 call D3dB_r_Zero_Ends(1,dn_cmp_smooth)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_psi/
H A Dpaw_electron.F1270 call D3dB_r_Zero_Ends(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d))
1327 call D3dB_r_Zero_Ends(1,dn(1+(ms-1)*n2ft3d))
1488 call D3dB_r_Zero_Ends(1,dbl_mb(vall(1)+2*nfft3d))
1491 call D3dB_r_Zero_Ends(1,dbl_mb(vall(1)))
1633 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1)))
1644 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp2(1)))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/
H A Ddipole.F177 call D3dB_r_Zero_Ends(1,dbl_mb(rgx(1)))
178 call D3dB_r_Zero_Ends(1,dbl_mb(rgy(1)))
179 call D3dB_r_Zero_Ends(1,dbl_mb(rgz(1)))
432 call D3dB_r_Zero_Ends(1,dbl_mb(rgx(1)))
433 call D3dB_r_Zero_Ends(1,dbl_mb(rgy(1)))
434 call D3dB_r_Zero_Ends(1,dbl_mb(rgz(1)))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/
H A Ddipole.F179 call D3dB_r_Zero_Ends(1,dbl_mb(rgx(1)))
180 call D3dB_r_Zero_Ends(1,dbl_mb(rgy(1)))
181 call D3dB_r_Zero_Ends(1,dbl_mb(rgz(1)))
434 call D3dB_r_Zero_Ends(1,dbl_mb(rgx(1)))
435 call D3dB_r_Zero_Ends(1,dbl_mb(rgy(1)))
436 call D3dB_r_Zero_Ends(1,dbl_mb(rgz(1)))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_psi/
H A Dpaw_electron.F1270 call D3dB_r_Zero_Ends(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d))
1327 call D3dB_r_Zero_Ends(1,dn(1+(ms-1)*n2ft3d))
1488 call D3dB_r_Zero_Ends(1,dbl_mb(vall(1)+2*nfft3d))
1491 call D3dB_r_Zero_Ends(1,dbl_mb(vall(1)))
1633 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1)))
1644 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp2(1)))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psp/
H A Dsemicore.F260 call D3dB_r_Zero_Ends(1,dbl_mb(dncore(1)))
591 call D3dB_r_Zero_Ends(1,Aus)
760 call D3dB_r_Zero_Ends(1,dbl_mb(tmp1(1)))
779 call D3dB_r_Zero_Ends(1,dbl_mb(tmp1(1)))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psp/
H A Dsemicore.F260 call D3dB_r_Zero_Ends(1,dbl_mb(dncore(1)))
591 call D3dB_r_Zero_Ends(1,Aus)
760 call D3dB_r_Zero_Ends(1,dbl_mb(tmp1(1)))
779 call D3dB_r_Zero_Ends(1,dbl_mb(tmp1(1)))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/electron/
H A Delectron.F1969 call D3dB_r_Zero_Ends(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d))
2031 call D3dB_r_Zero_Ends(1,dn(1+(ms-1)*n2ft3d))
2044 call D3dB_r_Zero_Ends(1,dn(1+(ms-1)*n2ft3d))
2118 call D3dB_r_Zero_Ends(1,dn(1+(ms-1)*n2ft3d)) !*** probably not needed!
2132 call D3dB_r_Zero_Ends(1,dn(1+(ms-1)*n2ft3d)) !*** probably not needed!
2316 call D3dB_r_Zero_Ends(1,dbl_mb(vall(1)+2*nfft3d))
2319 call D3dB_r_Zero_Ends(1,dbl_mb(vall(1)))
2428 call D3dB_r_Zero_Ends(1,dbl_mb(vall(1)+(ms-1)*n2ft3d))

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