From cf20f21b13ce85c8d104855550cba318bc0f16ea Mon Sep 17 00:00:00 2001
From: Karl-Michael Schindler <karl-michael.schindler@web.de>
Date: Thu, 29 Aug 2024 10:48:01 +0200
Subject: [PATCH] fix lorentz in myyEels20-seteps.f90
---
source/WfW seteps/myEels20-seteps.f90 | 14 ++++++++------
tests/seteps/Makefile | 4 ++--
2 files changed, 10 insertions(+), 8 deletions(-)
diff --git a/source/WfW seteps/myEels20-seteps.f90 b/source/WfW seteps/myEels20-seteps.f90
index 96ebd18..495f9ff 100755
--- a/source/WfW seteps/myEels20-seteps.f90
+++ b/source/WfW seteps/myEels20-seteps.f90
@@ -10,17 +10,17 @@ subroutine seteps(nos, osc_size, osc, epsinf, wn, nLayer, eps)
implicit none
integer, intent(in) :: nLayer
- integer, dimension(nLayer),intent(in) :: nos
+ integer, intent(in) :: nos(:)
integer, intent(in) :: osc_size
- double precision, dimension(3,osc_size),intent(in) :: osc
+ double precision, intent(in) :: osc(:,:)
!f2py depend(osc_size) osc
double precision, dimension(nLayer),intent(in) :: epsinf
double precision, intent(in) :: wn
double complex, dimension(nLayer), intent(out) :: eps
!f2py depend(nLayer) nos, epsinf, eps
- double complex :: nomi, deno, addeps
- double precision :: wn2, b
+ double complex :: nomi, deno, addeps, addlorentz
+ double precision :: wn2, b, gamma
integer j, k, l, m
logical debugFirstRun
@@ -32,6 +32,7 @@ subroutine seteps(nos, osc_size, osc, epsinf, wn, nLayer, eps)
nomi = dcmplx(1.0d0, 0.0d0)
deno = dcmplx(1.0d0, 0.0d0)
addeps = dcmplx(0.0d0, 0.0d0)
+ addlorentz = dcmplx(0.0d0, 0.0d0)
wn2 = wn**2
do k = 1, m ! loop over all TO modes
j = j + 1
@@ -42,7 +43,8 @@ subroutine seteps(nos, osc_size, osc, epsinf, wn, nLayer, eps)
deno =deno * (osc(1,j)**2 - wn * dcmplx( wn, osc(3,j) ) )
else if (osc(1,j) < 0.) then! Negative TO mode means: _Additive_ Lorentz oscillator with Q
- addeps = addeps + osc(1,j)**2 * osc(2,j) /dcmplx(osc(1,j)**2 - wn2, -1*wn*osc(3,j)) ! Sign of imaginary part changed (WFW)
+ gamma = abs(osc(1,j)) * osc(3,j) ! osc(3,j) is lambda. gamma = omega_TO * lambda
+ addlorentz = addlorentz + osc(1,j)**2 * osc(2,j) /dcmplx(osc(1,j)**2 - wn2, -wn * gamma) ! Sign of imaginary part changed (WFW)
else ! osc(1,j) = 0 -> it is a Drude term
addeps = addeps - dcmplx(osc(1,j+m)**2, wn*(osc(3,j)-osc(3,j+m))) /dcmplx(wn2, wn*osc(3,j))
@@ -50,7 +52,7 @@ subroutine seteps(nos, osc_size, osc, epsinf, wn, nLayer, eps)
enddo
j = j+m ! we have already looped over the LO modes, therefore increase the index
- eps(l) = epsinf(l) * (nomi / deno + addeps) ! brackets changed by HHe 230915
+ eps(l) = epsinf(l) * (nomi / deno + addeps) + addlorentz ! brackets changed by HHe 230915
enddo
debugFirstRun = .false.
return
diff --git a/tests/seteps/Makefile b/tests/seteps/Makefile
index 6f6fe9c..c819057 100644
--- a/tests/seteps/Makefile
+++ b/tests/seteps/Makefile
@@ -25,9 +25,9 @@ build-f90/seteps_mod.mod: ../../source/f90/seteps.f90
MYEELS20_SETEPS = ../../source/WFW seteps/myEels20-seteps.f90
-build-WFW/seteps.o: $(wildcard ../../source/WFW\\ seteps/myEels20-seteps.f90)
+build-WFW/seteps.o: ../../source/WFW\ seteps/myEels20-seteps.f90
$(FC) $(FFLAGS) -c -Jbuild-WFW -o $@ '$(MYEELS20_SETEPS)'
-build-WFW/seteps_mod.mod: $(wildcard ../../source/WFW\\ seteps/myEels20-seteps.f90)
+build-WFW/seteps_mod.mod: ../../source/WFW\ seteps/myEels20-seteps.f90
$(FC) $(FFLAGS) -c -Jbuild-WFW -o build-WFW/seteps.o '$(MYEELS20_SETEPS)'
build-f77/setepsdriver: setepsdriver-f77.f90 build-f77/seteps.o
--
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