Home
last modified time | relevance | path

Searched refs:dEcdD (Results 1 – 8 of 8) sorted by relevance

/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/
H A Datomxc.F90238 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))
H A Dcellxc.F90385 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(:)
H A Dggaxc.f329 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
/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/src/
H A Datomxc.F90142 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))
H A Dcellxc.F90272 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(:)
H A Dggaxc.F90407 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
/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/Testers/
H A Dtest6.f9057 a, b, dExdD(nspin), dEcdD(nspin), dExdGD(3,nspin), dEcdGD(3,nspin), & variable
/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/Testers/
H A Dtest6.f9057 a, b, dExdD(nspin), dEcdD(nspin), dExdGD(3,nspin), dEcdGD(3,nspin), & variable