From e032b14ea99f2f14c6964a7fa800c949537fc8fb Mon Sep 17 00:00:00 2001
From: Karl-Michael Schindler <karl-michael.schindler@web.de>
Date: Wed, 16 Oct 2024 17:16:36 +0200
Subject: [PATCH] improvements
- get number of periodic layers
- calculate size of xout and yout
---
source/f90/eels-boson.f90 | 12 ++++++++----
source/f90/getOscillator.f90 | 14 +++++++-------
2 files changed, 15 insertions(+), 11 deletions(-)
diff --git a/source/f90/eels-boson.f90 b/source/f90/eels-boson.f90
index 6904453..4eaf3d8 100644
--- a/source/f90/eels-boson.f90
+++ b/source/f90/eels-boson.f90
@@ -49,7 +49,7 @@ program eels_boson
character (len = :), allocatable :: eelsin_name, bosonout_name
- ! the default names
+ ! the default file names
eelsin_name = 'eelsin.yaml'
bosonout_name = 'bosonout.txt'
@@ -119,6 +119,12 @@ program eels_boson
print *, io_err%message
stop 1
endif
+ nper = root%get_integer("NumberOfPeriodicLayers", error = io_err)
+ if (allocated(io_err)) then
+ print *, io_err%message
+ stop 1
+ endif
+
layerList => root%get_list('Layers', required = .true., error = io_err)
if (allocated(io_err)) then
@@ -148,7 +154,6 @@ program eels_boson
layers = layerList%size()
user = layers == 0
- nper = 1
if (.not. user) then
neps = layers
if (nper == -1) then
@@ -303,8 +308,7 @@ program eels_boson
write(*,'(a, i6, a, g15.7, a, g15.7)') ' read', nw, ' values of pcl from', wmin, ' to', wmax
! length calculation for xout, yout.
-! not done yet.
- nout = 2**14
+ nout = nint((emax - emin) / dw ) + 1
allocate (xout(nout))
allocate (yout(nout))
diff --git a/source/f90/getOscillator.f90 b/source/f90/getOscillator.f90
index ed5a91f..21091f3 100644
--- a/source/f90/getOscillator.f90
+++ b/source/f90/getOscillator.f90
@@ -28,23 +28,23 @@ module getOscillator_mod
select case (oscType(jos))
case (Lorentz)
osc(1,jos) = oscillatorTerm%get_real('wTO', error = io_err)
- osc(2,jos) = oscillatorTerm%get_real('Q', error = io_err)
- osc(3,jos) = oscillatorTerm%get_real('Gamma', error = io_err)
+ osc(2,jos) = oscillatorTerm%get_real('Qk', error = io_err)
+ osc(3,jos) = oscillatorTerm%get_real('yk', error = io_err)
osc(4,jos) = 0.0
case (Kurosawa)
osc(1,jos) = oscillatorTerm%get_real('wTO', error = io_err)
- osc(2,jos) = oscillatorTerm%get_real('GammaTO', error = io_err)
+ osc(2,jos) = oscillatorTerm%get_real('yTO', error = io_err)
osc(3,jos) = oscillatorTerm%get_real('wLO', error = io_err)
- osc(4,jos) = oscillatorTerm%get_real('GammaLO', error = io_err)
+ osc(4,jos) = oscillatorTerm%get_real('yLO', error = io_err)
case (Drude)
osc(1,jos) = oscillatorTerm%get_real('wP', error = io_err)
- osc(2,jos) = oscillatorTerm%get_real('Gamma', error = io_err)
+ osc(2,jos) = oscillatorTerm%get_real('y', error = io_err)
osc(3,jos) = 0.0
osc(4,jos) = 0.0
case (extendedDrude)
osc(1,jos) = oscillatorTerm%get_real('wP', error = io_err)
- osc(2,jos) = oscillatorTerm%get_real('Gamma0', error = io_err)
- osc(3,jos) = oscillatorTerm%get_real('GammaP', error = io_err)
+ osc(2,jos) = oscillatorTerm%get_real('yp', error = io_err)
+ osc(3,jos) = oscillatorTerm%get_real('yP', error = io_err)
osc(4,jos) = 0.0
end select
end select
--
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