Finds total exchange-correlation energy and potential in a periodic cell.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | irel | |||
| real(kind=dp), | intent(in) | :: | cell(3,3) | |||
| integer, | intent(in) | :: | nMesh(3) | |||
| integer, | intent(in) | :: | lb1 | |||
| integer, | intent(in) | :: | ub1 | |||
| integer, | intent(in) | :: | lb2 | |||
| integer, | intent(in) | :: | ub2 | |||
| integer, | intent(in) | :: | lb3 | |||
| integer, | intent(in) | :: | ub3 | |||
| integer, | intent(in) | :: | nSpin | |||
| real(kind=gp), | intent(in) | :: | dens(0:ub1-lb1,0:ub2-lb2,0:ub3-lb3,1:nSpin) | Total (nSpin=1) or spin (nSpin=2) electron density at mesh points. For non-collinear polarization (nSpin=4), the density matrix is given by: dens(1)=D11, dens(2)=D22, dens(3)=Real(D12), dens(4)=Im(D12) |
||
| real(kind=dp), | intent(out) | :: | Ex | |||
| real(kind=dp), | intent(out) | :: | Ec | |||
| real(kind=dp), | intent(out) | :: | Dx | |||
| real(kind=dp), | intent(out) | :: | Dc | |||
| real(kind=dp), | intent(out) | :: | stress(3,3) | |||
| real(kind=gp), | intent(out) | :: | Vxc(0:ub1-lb1,0:ub2-lb2,0:ub3-lb3,1:nSpin) | |||
| real(kind=gp), | intent(out), | optional | :: | dVxcdD(0:ub1-lb1,0:ub2-lb2,0:ub3-lb3,1:nSpin**2) | ||
| real(kind=gp), | intent(out), | optional | :: | epsxc(0:ub1-lb1,0:ub2-lb2,0:ub3-lb3) | XC energy density per electron (Notation: exc = n*epsxc is the XC energy density) |
|
| real(kind=gp), | intent(out), | optional | :: | dexcdGD(0:ub1-lb1,0:ub2-lb2,0:ub3-lb3,3,nspin) | d(n*epsxc)/dGradD (Derivative of exc with respect to the gradient of n) |
|
| logical, | intent(in), | optional | :: | keep_input_distribution |