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Adapt G+q for system_2d case.

This commit is contained in:
Samuel Ponce 2021-06-08 11:56:09 +02:00
parent a80ced29d1
commit 0b888a1dc8
1 changed files with 21 additions and 9 deletions
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30
EPW/src/rigid_epw.f90
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@ -220,6 +220,8 @@
!! Z * G
REAL(KIND = DP) :: qcg(3)
!! Q * G
REAL(KIND = DP) :: c
!! vacuum size (supercell length along the z direction) in case of 2D
COMPLEX(KIND = DP) :: fnat(3)
!! Z with \delta_kk' summed
COMPLEX(KIND = DP) :: qnat(3)
@ -257,14 +259,16 @@
IF (ABS(ABS(signe) - 1.0) > eps6) CALL errore('rgd_blk', ' wrong value for signe ', 1)
!
IF (system_2d) THEN
! Vacuum size in Bohr unit
c = alat / bg(3, 3)
! (e^2 * 2\pi) / Area
fac = (signe * e2 * twopi) / area
! Effective screening length
! reff = (epsil - 1) * c/2
reff(:, :) = zero
reff(:, :) = epsil(1:2, 1:2) * 0.5d0 * twopi / bg(3, 3) ! (eps)*c/2 in 2pi/a units
reff(1, 1) = reff(1, 1) - 0.5d0 * twopi / bg(3, 3) ! (-1)*c/2 in 2pi/a units
reff(2, 2) = reff(2, 2) - 0.5d0 * twopi / bg(3, 3) ! (-1)*c/2 in 2pi/a units
reff(:, :) = epsil(1:2, 1:2) * 0.5d0 * c ! eps * c/2
reff(1, 1) = reff(1, 1) - 0.5d0 * c ! (-1) * c/2
reff(2, 2) = reff(2, 2) - 0.5d0 * c ! (-1) * c/2
ELSE
! (e^2 * 4\pi) / Volume
fac = (signe * e2 * fpi) / omega
@ -582,6 +586,8 @@
!! Effective screening length for 2D materials
REAL(KIND = DP) :: grg
!! G-vector * reff * G-vector
REAL(KIND = DP) :: c
!! vacuum size (supercell length along the z direction) in case of 2D
COMPLEX(KIND = DP) :: fac
!! Prefactor
COMPLEX(KIND = DP) :: facqd
@ -599,14 +605,16 @@
IF(ABS(ABS(signe) - 1.0) > eps12) CALL errore('rgd_blk_epw', 'Wrong value for signe ', 1)
!
IF (system_2d) THEN
! Vacuum size in Bohr unit
c = alat / bg(3, 3)
! (e^2 * 2\pi * ci) / Area
fac = (signe * e2 * twopi * ci) / area
! Effective screening length
! reff = (epsil - 1) * c/2
reff(:, :) = zero
reff(:, :) = epsil(1:2, 1:2) * 0.5d0 * twopi / bg(3, 3) ! (eps)*c/2 in 2pi/a units
reff(1, 1) = reff(1, 1) - 0.5d0 * twopi / bg(3, 3) ! (-1)*c/2 in 2pi/a units
reff(2, 2) = reff(2, 2) - 0.5d0 * twopi / bg(3, 3) ! (-1)*c/2 in 2pi/a units
reff(:, :) = epsil(1:2, 1:2) * 0.5d0 * c ! eps * c/2
reff(1, 1) = reff(1, 1) - 0.5d0 * c ! (-1) * c/2
reff(2, 2) = reff(2, 2) - 0.5d0 * c ! (-1) * c/2
ELSE
! (e^2 * 4\pi * i) / Volume
fac = (signe * e2 * fpi * ci) / omega
@ -798,6 +806,8 @@
!! G-vector * reff * G-vector
REAL(KIND = DP) :: Qqq
!! In the case of Si, its a single value
REAL(KIND = DP) :: c
!! vacuum size (supercell length along the z direction) in case of 2D
COMPLEX(KIND = DP) :: fac
!!
COMPLEX(KIND = DP) :: facqd
@ -815,14 +825,16 @@
IF (ABS(ABS(signe) - 1.0) > eps12) CALL errore ('rgd_blk_epw_fine', 'Wrong value for signe ', 1)
!
IF (system_2d) THEN
! Vacuum size in Bohr unit
c = alat / bg(3, 3)
! (e^2 * 2\pi * ci) / Area
fac = (signe * e2 * twopi * ci) / area
! Effective screening length
! reff = (epsil - 1) * c/2
reff(:, :) = zero
reff(:, :) = epsil(1:2, 1:2) * 0.5d0 * twopi / bg(3, 3) ! (eps)*c/2 in 2pi/a units
reff(1, 1) = reff(1, 1) - 0.5d0 * twopi / bg(3, 3) ! (-1)*c/2 in 2pi/a units
reff(2, 2) = reff(2, 2) - 0.5d0 * twopi / bg(3, 3) ! (-1)*c/2 in 2pi/a units
reff(:, :) = epsil(1:2, 1:2) * 0.5d0 * c ! eps * c/2 in 2pi/a units
reff(1, 1) = reff(1, 1) - 0.5d0 * c ! (-1) * c/2 in 2pi/a units
reff(2, 2) = reff(2, 2) - 0.5d0 * c ! (-1) * c/2 in 2pi/a units
ELSE
! (e^2 * 4\pi * i) / Volume
fac = (signe * e2 * fpi * ci) / omega