From 01cf5a48c745637d7f283c63f25856b281ee1f04 Mon Sep 17 00:00:00 2001
From: Karl-Michael Schindler <karl-michael.schindler@web.de>
Date: Thu, 29 Aug 2024 15:15:36 +0200
Subject: [PATCH] update some tests
---
tests/SetEpsTestCasesFromScratch/WFW/doRun.sh | 4 +
.../WFW/epsLog/seteps001.log | 652 +++++++++---------
.../WFW/epsLog/seteps002.log | 407 +++++++++++
.../WFW/myEels20-seteps.f90 | 16 +-
tests/SetEpsTestCasesFromScratch/f77/doRun.sh | 4 +
.../f77/epsLog/seteps002.log | 406 +++++++++++
tests/SetEpsTestCasesFromScratch/f90/doRun.sh | 4 +
.../SetEpsTestCasesFromScratch/f90/doeels.f90 | 1 -
.../f90/epsLog/seteps001.log | 1 -
.../f90/epsLog/seteps002.log | 406 +++++++++++
.../f90/epsLog/seteps004.log | 1 -
.../f90/epsLog/seteps006.log | 1 -
.../inputFiles/eelsin002 | 14 +
.../original/doRun.sh | 4 +
.../original/epsLog/seteps002.log | 406 +++++++++++
tests/seteps/Makefile | 2 +-
tests/seteps/results-WFW/epsout000 | 202 ++++++
tests/seteps/results-f77/epsout000 | 202 ++++++
tests/seteps/results-f90/epsout000 | 202 ++++++
19 files changed, 2598 insertions(+), 337 deletions(-)
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/epsLog/seteps002.log
create mode 100644 tests/SetEpsTestCasesFromScratch/f77/epsLog/seteps002.log
create mode 100644 tests/SetEpsTestCasesFromScratch/f90/epsLog/seteps002.log
create mode 100644 tests/SetEpsTestCasesFromScratch/inputFiles/eelsin002
create mode 100644 tests/SetEpsTestCasesFromScratch/original/epsLog/seteps002.log
create mode 100644 tests/seteps/results-WFW/epsout000
create mode 100644 tests/seteps/results-f77/epsout000
create mode 100644 tests/seteps/results-f90/epsout000
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/doRun.sh b/tests/SetEpsTestCasesFromScratch/WFW/doRun.sh
index 11176c4..942c377 100755
--- a/tests/SetEpsTestCasesFromScratch/WFW/doRun.sh
+++ b/tests/SetEpsTestCasesFromScratch/WFW/doRun.sh
@@ -3,5 +3,9 @@ cp ../inputFIles/eelsin001 eelsin
./eels
mv seteps.log epsLog/seteps001.log
+cp ../inputFIles/eelsin002 eelsin
+./eels
+mv seteps.log epsLog/seteps002.log
+
rm eelsin
rm EELSOU
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/epsLog/seteps001.log b/tests/SetEpsTestCasesFromScratch/WFW/epsLog/seteps001.log
index f0ccb52..086e456 100644
--- a/tests/SetEpsTestCasesFromScratch/WFW/epsLog/seteps001.log
+++ b/tests/SetEpsTestCasesFromScratch/WFW/epsLog/seteps001.log
@@ -3,329 +3,329 @@ No-layers
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index 0000000..e7cc1a4
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diff --git a/tests/SetEpsTestCasesFromScratch/WFW/myEels20-seteps.f90 b/tests/SetEpsTestCasesFromScratch/WFW/myEels20-seteps.f90
index 58bad0c..2fab5ae 100755
--- a/tests/SetEpsTestCasesFromScratch/WFW/myEels20-seteps.f90
+++ b/tests/SetEpsTestCasesFromScratch/WFW/myEels20-seteps.f90
@@ -36,8 +36,10 @@ subroutine seteps(nLayer, nos, osc, epsinf, wn, name, eps, layers, mode)
j = 0
do l = 1, nLayer ! loop over different thin film layers
-! m = nos(l)/2 ! m number of TO modes = offset to reach the LO mode in the joint TO-LO list
- m = max(1, nos(l)/2) ! m number of TO modes = offset to reach the LO mode in the joint TO-LO list
+ m = nos(l)/2 ! m number of TO modes = offset to reach the LO mode in the joint TO-LO list
+ if (osc(1,1) < 0.0) then
+ m = nos(l)/2
+ endif
nomi = dcmplx(1.0d0, 0.0d0)
deno = dcmplx(1.0d0, 0.0d0)
addeps = dcmplx(0.0d0, 0.0d0)
@@ -46,21 +48,23 @@ subroutine seteps(nLayer, nos, osc, epsinf, wn, name, eps, layers, mode)
do k = 1, m ! loop over all TO modes
j = j + 1
- if (osc(1,j) > 0.) then ! positive TO mode: 'Kurosawa' form: _Multiplicative_ phonon mode
+ if (osc(1,j) > 0.0) then ! positive TO mode: 'Kurosawa' form: _Multiplicative_ phonon mode
b = wn/osc(1, j+m)
nomi = nomi * osc(1, j+m)**2 * (1.0 - b * dcmplx(b, osc(3,j+m)/osc(1, j+m)) )
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
+ j = j + m
+
+ else if (osc(1,j) < 0.0) then! Negative TO mode means: _Additive_ Lorentz oscillator with Q
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))
+ j = j + m
end if
enddo
- j = j+m ! we have already looped over the LO modes, therefore increase the index
+! j = j+m ! we have already looped over the LO modes, therefore increase the index
eps(l) = epsinf(l) * (nomi / deno + addeps) + addlorentz ! brackets changed by HHe 230915
enddo
debugFirstRun = .false.
diff --git a/tests/SetEpsTestCasesFromScratch/f77/doRun.sh b/tests/SetEpsTestCasesFromScratch/f77/doRun.sh
index f5a8e51..daa97f8 100755
--- a/tests/SetEpsTestCasesFromScratch/f77/doRun.sh
+++ b/tests/SetEpsTestCasesFromScratch/f77/doRun.sh
@@ -3,6 +3,10 @@ cp ../inputFIles/eelsin001 eelsin
./eels
mv seteps.log epsLog/seteps001.log
+cp ../inputFIles/eelsin002 eelsin
+./eels
+mv seteps.log epsLog/seteps002.log
+
cp ../inputFIles/eelsin004 eelsin
./eels
mv seteps.log epsLog/seteps004.log
diff --git a/tests/SetEpsTestCasesFromScratch/f77/epsLog/seteps002.log b/tests/SetEpsTestCasesFromScratch/f77/epsLog/seteps002.log
new file mode 100644
index 0000000..dfe94e4
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/f77/epsLog/seteps002.log
@@ -0,0 +1,406 @@
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diff --git a/tests/SetEpsTestCasesFromScratch/f90/doRun.sh b/tests/SetEpsTestCasesFromScratch/f90/doRun.sh
index f5a8e51..daa97f8 100755
--- a/tests/SetEpsTestCasesFromScratch/f90/doRun.sh
+++ b/tests/SetEpsTestCasesFromScratch/f90/doRun.sh
@@ -3,6 +3,10 @@ cp ../inputFIles/eelsin001 eelsin
./eels
mv seteps.log epsLog/seteps001.log
+cp ../inputFIles/eelsin002 eelsin
+./eels
+mv seteps.log epsLog/seteps002.log
+
cp ../inputFIles/eelsin004 eelsin
./eels
mv seteps.log epsLog/seteps004.log
diff --git a/tests/SetEpsTestCasesFromScratch/f90/doeels.f90 b/tests/SetEpsTestCasesFromScratch/f90/doeels.f90
index 4ba1d8f..5993059 100644
--- a/tests/SetEpsTestCasesFromScratch/f90/doeels.f90
+++ b/tests/SetEpsTestCasesFromScratch/f90/doeels.f90
@@ -195,7 +195,6 @@ subroutine doeels (e0, theta, phia, phib, wmin, wmax, dw, comment, comment_size,
! **** log modification start
write (99, '(i5, i5)') neps, layers
- write (99, '(a)') mode
j1 = 0
do i = 1, neps
write (99, '(a, g15.7, i5)') name(i), epsinf(i), nos(i)
diff --git a/tests/SetEpsTestCasesFromScratch/f90/epsLog/seteps001.log b/tests/SetEpsTestCasesFromScratch/f90/epsLog/seteps001.log
index e2ea536..63d5d4e 100644
--- a/tests/SetEpsTestCasesFromScratch/f90/epsLog/seteps001.log
+++ b/tests/SetEpsTestCasesFromScratch/f90/epsLog/seteps001.log
@@ -1,5 +1,4 @@
1 1
-No-layers
MnO 4.950000 1
269.0000 16.00000 0.5000000E-01
diff --git a/tests/SetEpsTestCasesFromScratch/f90/epsLog/seteps002.log b/tests/SetEpsTestCasesFromScratch/f90/epsLog/seteps002.log
new file mode 100644
index 0000000..d27f6aa
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/f90/epsLog/seteps002.log
@@ -0,0 +1,406 @@
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diff --git a/tests/SetEpsTestCasesFromScratch/f90/epsLog/seteps004.log b/tests/SetEpsTestCasesFromScratch/f90/epsLog/seteps004.log
index 73633ac..7001cf6 100644
--- a/tests/SetEpsTestCasesFromScratch/f90/epsLog/seteps004.log
+++ b/tests/SetEpsTestCasesFromScratch/f90/epsLog/seteps004.log
@@ -1,5 +1,4 @@
1 1
-No-layers
Pt 8.900000 1
185541.0 -1.000000 0.1200000
diff --git a/tests/SetEpsTestCasesFromScratch/f90/epsLog/seteps006.log b/tests/SetEpsTestCasesFromScratch/f90/epsLog/seteps006.log
index 3a12d81..b29bffd 100644
--- a/tests/SetEpsTestCasesFromScratch/f90/epsLog/seteps006.log
+++ b/tests/SetEpsTestCasesFromScratch/f90/epsLog/seteps006.log
@@ -1,5 +1,4 @@
2 2
-No-layers
MnO 4.950000 1
269.0000 16.00000 0.5000000E-01
Platinum 8.900000 1
diff --git a/tests/SetEpsTestCasesFromScratch/inputFiles/eelsin002 b/tests/SetEpsTestCasesFromScratch/inputFiles/eelsin002
new file mode 100644
index 0000000..533eb25
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/inputFiles/eelsin002
@@ -0,0 +1,14 @@
+ 4.0 E0
+ 60.0 THETA
+ 3.80 PHIA
+ 0.38 PHIB
+ 100.0 WMIN
+ 900.0 WMAX
+ 2.0 DW
+NiO
+compare to Schumann'22
+ 1 1 N NPER
+NiO 990.000 name thickness
+ 5.25 2 epsinf No-Osc.
+ 398.15 5.94714 0.034523 wto, Q, lambda
+ 562.01 0.092657 0.123802
diff --git a/tests/SetEpsTestCasesFromScratch/original/doRun.sh b/tests/SetEpsTestCasesFromScratch/original/doRun.sh
index f5a8e51..daa97f8 100755
--- a/tests/SetEpsTestCasesFromScratch/original/doRun.sh
+++ b/tests/SetEpsTestCasesFromScratch/original/doRun.sh
@@ -3,6 +3,10 @@ cp ../inputFIles/eelsin001 eelsin
./eels
mv seteps.log epsLog/seteps001.log
+cp ../inputFIles/eelsin002 eelsin
+./eels
+mv seteps.log epsLog/seteps002.log
+
cp ../inputFIles/eelsin004 eelsin
./eels
mv seteps.log epsLog/seteps004.log
diff --git a/tests/SetEpsTestCasesFromScratch/original/epsLog/seteps002.log b/tests/SetEpsTestCasesFromScratch/original/epsLog/seteps002.log
new file mode 100644
index 0000000..98900af
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/original/epsLog/seteps002.log
@@ -0,0 +1,406 @@
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diff --git a/tests/seteps/Makefile b/tests/seteps/Makefile
index c819057..f6d12e2 100644
--- a/tests/seteps/Makefile
+++ b/tests/seteps/Makefile
@@ -40,7 +40,7 @@ build-WFW/setepsdriver: setepsdriver-WFW.f90 build-WFW/seteps.o build-WFW/seteps
$(FC) $(FFLAGS) -Jbuild-WFW -o $@ $< build-WFW/seteps.o
test: build-f90/setepsdriver build-f77/setepsdriver build-WFW/setepsdriver
- for NUMBER in 001 002 003 004 005 006 007 008 009 010 011 012 013 014 015 016 017 018 019 020 021 022 023 024 025 ; do \
+ for NUMBER in 000 001 002 003 004 005 006 007 008 009 010 011 012 013 014 015 016 017 018 019 020 021 022 023 024 025 ; do \
echo " eels input file number: "$$NUMBER ; \
cp ../../tests/inputFiles/eelsin$$NUMBER build-f77/eelsin ; \
build-f77/setepsdriver ; \
diff --git a/tests/seteps/results-WFW/epsout000 b/tests/seteps/results-WFW/epsout000
new file mode 100644
index 0000000..763aed3
--- /dev/null
+++ b/tests/seteps/results-WFW/epsout000
@@ -0,0 +1,202 @@
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diff --git a/tests/seteps/results-f77/epsout000 b/tests/seteps/results-f77/epsout000
new file mode 100644
index 0000000..e77cf1f
--- /dev/null
+++ b/tests/seteps/results-f77/epsout000
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diff --git a/tests/seteps/results-f90/epsout000 b/tests/seteps/results-f90/epsout000
new file mode 100644
index 0000000..763aed3
--- /dev/null
+++ b/tests/seteps/results-f90/epsout000
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--
GitLab