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removed dependency of temperature on smearing

This commit is contained in:
Xiao Zhang 2020-11-13 14:58:52 -05:00
parent 732e0d2953
commit 8a36c390b1
1 changed files with 4 additions and 7 deletions
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11
EPW/src/selfen.f90
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@ -635,9 +635,7 @@
!! degaussw0 = (ismear-1) * delta_smear + degaussw
REAL(KIND = DP) :: inv_degaussw0
!! Inverse degaussw0 for efficiency reasons
REAL(KIND = DP) :: eptemp0
!!eptemp0 = (ismear-1) * delta_smear + eptem
REAL(KIND = DP) :: inv_eptemp0
REAL(KIND = DP) :: inv_eptemp
!! Inverse of temperature define for efficiency reasons
REAL(KIND = DP) :: lambda_tot
!! Integrated lambda function
@ -720,12 +718,11 @@
DO ismear = 1, nsmear
!
degaussw0 = (ismear - 1) * delta_smear + degaussw
eptemp0 = (ismear - 1) * delta_smear + gtemp(itemp)
!
! SP: Multiplication is faster than division ==> Important if called a lot
! in inner loops
inv_degaussw0 = one / degaussw0
inv_eptemp0 = one / eptemp0
inv_eptemp = one / gtemp(itemp)
!
! Fermi level and corresponding DOS
!
@ -815,7 +812,7 @@
IF (delta_approx) THEN
w0g1 = w0gauss(ekk * inv_degaussw0, 0) * inv_degaussw0
ELSE
wgkk = wgauss(-ekk * inv_eptemp0, -99)
wgkk = wgauss(-ekk * inv_eptemp, -99)
ENDIF
!
DO jbnd = 1, nbndfst
@ -845,7 +842,7 @@
!
ELSE
!
wgkq = wgauss(-ekq * inv_eptemp0, -99)
wgkq = wgauss(-ekq * inv_eptemp, -99)
!
! = k-point weight * [f(E_k) - f(E_k+q)] / [E_k+q - E_k - w_q + id]
! This is the imaginary part of the phonon self-energy, sans