/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/ |
H A D | atomxc.F90 | 238 dEcdD(maxSpin), dEcdGD(3,maxSpin), dEcuspdD(maxSpin), & local 539 dExdD, dEcdD, dExdGD, dEcdGD ) 570 dEcdD(is) = dEcdD(is) + dEcuspdD(is) & 580 epsX, epsC, dExdD, dEcdD, dExdGD, dEcdGD ) 589 dExdD, dEcdD, dVxdD, dVcdD ) 596 dEcdD(1:nSpin) = dEcdD(1:nSpin)*XCweightC(nf) 608 Dc = Dc + dVol(ir)*D(is,ir)*(epsC - dEcdD(is)) 609 Vxc(ir,is) = Vxc(ir,is) + dVol(ir)*(dExdD(is) + dEcdD(is))
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H A D | cellxc.F90 | 385 comTime, D(nSpin), dedk, dEcdD(nSpin), dEcdGD(3,nSpin), & local 1012 dExdD, dEcdD, dExdGD, dEcdGD ) 1043 dEcdD(is) = dEcdD(is) + dEcuspdD(is) + sum(ur(1:nq)*dtdd(1:nq,is)) 1069 epsX, epsC, dExdD, dEcdD, dExdGD, dEcdGD ) 1072 epsX, epsC, dExdD, dEcdD, dVxdD, dVcdD ) 1079 dEcdD(:) = XCweightC(nf)*dEcdD(:) 1096 Dc = Dc - dVol * sum(D(:)*dEcdD(:)) 1098 myVxc(ii1,ii2,ii3,:) = myVxc(ii1,ii2,ii3,:) + dExdD(:) + dEcdD(:) 1100 Vxc(i1,i2,i3,:) = Vxc(i1,i2,i3,:) + dExdD(:) + dEcdD(:)
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H A D | ggaxc.f | 329 dEcdD(1) = 0.5D0 * ( dEcdDD(1) + dEcdDD(2) + VPOL ) 330 dEcdD(2) = 0.5D0 * ( dEcdDD(1) + dEcdDD(2) - VPOL ) 331 dEcdD(3) = 0.5d0 * (dEcdDD(1)-dEcdDD(2)) * st * cp 332 dEcdD(4) =-0.5d0 * (dEcdDD(1)-dEcdDD(2)) * st * sp
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/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/src/ |
H A D | atomxc.F90 | 142 dEcdD(maxSpin), dEcdGD(3,maxSpin), dEcuspdD(maxSpin), & local 491 dExdD, dEcdD, dExdGD, dEcdGD ) 522 dEcdD(is) = dEcdD(is) + dEcuspdD(is) & 532 epsX, epsC, dExdD, dEcdD, dExdGD, dEcdGD & 547 dExdD, dEcdD, dVxdD, dVcdD & 559 dEcdD(1:nSpin) = dEcdD(1:nSpin)*XCweightC(nf) 571 Dc = Dc + dVol(ir)*D(is,ir)*(epsC - dEcdD(is)) 572 Vxc(ir,is) = Vxc(ir,is) + dVol(ir)*(dExdD(is) + dEcdD(is))
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H A D | cellxc.F90 | 272 comTime, D(nSpin), dedk, dEcdD(nSpin), dEcdGD(3,nSpin), & local 958 dExdD, dEcdD, dExdGD, dEcdGD ) 989 dEcdD(is) = dEcdD(is) + dEcuspdD(is) + sum(ur(1:nq)*dtdd(1:nq,is)) 1015 epsX, epsC, dExdD, dEcdD, dExdGD, dEcdGD & 1023 epsX, epsC, dExdD, dEcdD, dVxdD, dVcdD & 1035 dEcdD(:) = XCweightC(nf)*dEcdD(:) 1052 Dc = Dc - dVol * sum(D(:)*dEcdD(:)) 1054 myVxc(ii1,ii2,ii3,:) = myVxc(ii1,ii2,ii3,:) + dExdD(:) + dEcdD(:) 1056 Vxc(i1,i2,i3,:) = Vxc(i1,i2,i3,:) + dExdD(:) + dEcdD(:)
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H A D | ggaxc.F90 | 407 dEcdD(1) = 0.5D0 * ( dEcdDD(1) + dEcdDD(2) + VPOL ) 408 dEcdD(2) = 0.5D0 * ( dEcdDD(1) + dEcdDD(2) - VPOL ) 409 dEcdD(3) = 0.5d0 * (dEcdDD(1)-dEcdDD(2)) * st * cp 410 dEcdD(4) =-0.5d0 * (dEcdDD(1)-dEcdDD(2)) * st * sp
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/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/Testers/ |
H A D | test6.f90 | 57 a, b, dExdD(nspin), dEcdD(nspin), dExdGD(3,nspin), dEcdGD(3,nspin), & variable
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/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/Testers/ |
H A D | test6.f90 | 57 a, b, dExdD(nspin), dEcdD(nspin), dExdGD(3,nspin), dEcdGD(3,nspin), & variable
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