Lines Matching defs:PBEformXC

457   SUBROUTINE PBEformXC( beta, mu, kappa, iRel, nSpin, Dens, GDens, &  subroutine
501     real(dp),intent(in) :: beta           ! Parameter of PBE functional
502     real(dp),intent(in) :: mu             ! Parameter of PBE functional
503     real(dp),intent(in) :: kappa          ! Parameter of PBE functional
504     integer, intent(in) :: iRel           ! Relativistic exchange? 0=no, 1=yes
505     integer, intent(in) :: nSpin          ! Number of spin components
506     real(dp),intent(in) :: Dens(nSpin)    ! Local electron (spin) density
507     real(dp),intent(in) :: GDens(3,nSpin) ! Gradient of electron density
510     real(dp),intent(out):: EX             ! Exchange energy per electron
511     real(dp),intent(out):: EC             ! Correlation energy per electron
512     real(dp),intent(out):: dEXdD(nSpin)   ! dEx/dDens, Ex=Int(dens*epsX)
513     real(dp),intent(out):: dECdD(nSpin)   ! dEc/dDens
514     real(dp),intent(out):: dEXdGD(3,nSpin) ! dEx/dGrad(Dens)
515     real(dp),intent(out):: dECdGD(3,nSpin) ! dEc/dGrad(Dens)
518     INTEGER :: IS, IX
520         A, D(2), DADD, DECUDD, DENMIN, &
521         DF1DD, DF2DD, DF3DD, DF4DD, DF1DGD, DF3DGD, DF4DGD, &
522         DFCDD(2), DFCDGD(3,2), DFDD, DFDGD, DFXDD(2), DFXDGD(3,2), &
523         DHDD, DHDGD, DKFDD, DKSDD, DPDD, DPDZ, DRSDD, &
524         DS(2), DSDD, DSDGD, DT, DTDD, DTDGD, DZDD(2), &
525         ECUNIF, EXUNIF, &
526         F, F1, F2, F3, F4, FC, FX, FOUTHD, &
527         GAMMA, GD(3,2), GDM(2), GDMIN, GDMS, GDMT, GDS, GDT(3), &
528         H, HALF, KF, KFS, KS, PHI, PI, RS, S, &
529         T, THD, THRHLF, TWO, TWOTHD, VCUNIF(2), VXUNIF(2), ZETA