SUBROUTINE LatticeInit(RS, FKF)
! initiates the reciprocal lattice, real volume and the Fermi vector
real(dp), intent(out) :: RS, FKF
! check dimension
if (dimen == 3) then ! 3D
OMEGA = 4.0_dp / 3.0_dp * PI * FUEGRS**3 * NEL
RS = (3.0_dp * OMEGA / (4.0_dp * PI * NEL))**THIRD
FKF = (9 * PI / 4)**THIRD / RS
! define lattice vectors and lattice constant in reciprocal space
if (real_lattice_type == "sc") then
k_lattice_constant = 2.0_dp * PI / OMEGA**THIRD
k_lattice_vectors(1, 1:3) = (/1, 0, 0/)
k_lattice_vectors(2, 1:3) = (/0, 1, 0/)
k_lattice_vectors(3, 1:3) = (/0, 0, 1/)
else if (real_lattice_type == "bcc") then
k_lattice_constant = 2.0_dp * PI / (2.0_dp * OMEGA)**THIRD
k_lattice_vectors(1, 1:3) = (/0, 1, 1/)
k_lattice_vectors(2, 1:3) = (/1, 0, 1/)
k_lattice_vectors(3, 1:3) = (/1, 1, 0/)
else if (real_lattice_type == "fcc") then
k_lattice_constant = 2.0_dp * PI / (4.0_dp * OMEGA)**THIRD
k_lattice_vectors(1, 1:3) = (/-1, 1, 1/)
k_lattice_vectors(2, 1:3) = (/1, -1, 1/)
k_lattice_vectors(3, 1:3) = (/1, 1, -1/)
else
write(stdout, '(A)') 'lattice type not valid'
end if
else if (dimen == 2) then !2D
write(stdout, '(A)') ' NMAXZ=0 : 2D calculation'
OMEGA = PI * FUEGRS**2 * NEL
RS = (OMEGA / (PI * NEL))**(1.0_dp / 2.0_dp)
FKF = sqrt(2.0_dp) / RS
! define lattice vectors and lattice constant in reciprocal space
k_lattice_constant = 2.0_dp * PI / OMEGA**(1.0_dp / 2.0_dp)
k_lattice_vectors(1, 1:3) = (/1, 0, 0/)
k_lattice_vectors(2, 1:3) = (/0, 1, 0/)
k_lattice_vectors(3, 1:3) = (/0, 0, 0/)
else if (dimen == 1) then !1D
write(stdout, '(A)') ' NMAXZ=0, NMAXY=0 : 1D calculation'
OMEGA = 2.0_dp * FUEGRS * NEL
RS = OMEGA / (2.0_dp * NEL)
FKF = (PI / 2.0_dp) / RS !for spin polarised simulation
! define lattice vectors and lattice constant in reciprocal space
k_lattice_constant = 2.0_dp * PI / OMEGA
k_lattice_vectors(1, 1:3) = (/1, 0, 0/)
k_lattice_vectors(2, 1:3) = (/0, 0, 0/)
k_lattice_vectors(3, 1:3) = (/0, 0, 0/)
else
write(stdout, '(A)') 'Problem with dimension! '
end if
return
END SUBROUTINE LatticeInit