/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/exchange-correlation/ |
H A D | v_mexc.F | 91 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 …]
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H A D | v_bwexc.F | 96 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 …]
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H A D | v_bwexc_euv.F | 107 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 …]
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H A D | nwpw_meta_gga.F | 184 call D3dB_r_Zero_Ends(1,dbl_mb(tau(1)+(ms-1)*n2ft3d)) 283 call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1)))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/lib/WGC/ |
H A D | wgc.F | 233 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)))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/lib/WGC/ |
H A D | wgc.F | 233 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)))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/exchange-correlation/ |
H A D | v_bwexc.F | 96 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 …]
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H A D | v_mexc.F | 93 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 …]
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H A D | v_bwexc_euv.F | 109 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 …]
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H A D | nwpw_meta_gga.F | 190 call D3dB_r_Zero_Ends(1,dbl_mb(tau(1)+(ms-1)*n2ft3d)) 290 call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1)))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/hfx/ |
H A D | pspw_hfx.F | 921 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/hfx/ |
H A D | pspw_hfx.F | 809 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/ |
H A D | kerker_G.F | 157 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) 163 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1)))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/utilities/ |
H A D | kerker_G.F | 147 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) 153 call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1)))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/cpsd/ |
H A D | paw_inner_loop.F | 306 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)
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H A D | paw_inner_loop_md.F | 310 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)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/cpsd/ |
H A D | paw_inner_loop.F | 306 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)
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H A D | paw_inner_loop_md.F | 310 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)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_psi/ |
H A D | paw_electron.F | 1270 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)))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/ |
H A D | dipole.F | 177 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)))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/ |
H A D | dipole.F | 179 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)))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_psi/ |
H A D | paw_electron.F | 1270 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)))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psp/ |
H A D | semicore.F | 260 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)))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psp/ |
H A D | semicore.F | 260 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)))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/electron/ |
H A D | electron.F | 1969 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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