From 0fcb42d716a9d8e9d2976a80c2de02d3ebd8133e Mon Sep 17 00:00:00 2001
From: Karl-Michael Schindler <karl-michael.schindler@web.de>
Date: Thu, 10 Oct 2024 16:45:10 +0200
Subject: [PATCH] =?UTF-8?q?read=20yaml=20file=20for=20eels=20part=20should?=
=?UTF-8?q?=20work=20=F0=9F=98=89?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit
boson part to be done.
---
source/f90/Makefile | 10 +-
source/f90/eels-boson.f90 | 146 ++++++++++++++++++++++++------
source/f90/getOscillator.f90 | 56 ++++++++++++
source/f90/oscillatorType.f90 | 21 ++++-
source/f90/seteps.f90 | 2 +-
tests/inputFiles/eelsbosin001.yml | 8 +-
6 files changed, 201 insertions(+), 42 deletions(-)
create mode 100644 source/f90/getOscillator.f90
diff --git a/source/f90/Makefile b/source/f90/Makefile
index bc645ae..1711e75 100644
--- a/source/f90/Makefile
+++ b/source/f90/Makefile
@@ -34,7 +34,7 @@ build/sicot_mod.mod: build/sintr_mod.mod
bosonsubs = build/doboson.o build/respon.o build/sicot.o build/sintr.o build/rcffi.o build/o.o
-eelsmods = build/quanc8_mod.mod build/queels_mod.mod build/seteps_mod.mod build/param_mod.mod build/oscillatorType_mod.mod
+eelsmods = build/quanc8_mod.mod build/queels_mod.mod build/seteps_mod.mod build/param_mod.mod build/oscillatorType_mod.mod build/getOscillator_mod.mod
build/doeels.o: doeels.f90 $(eelsmods)
build/queels_mod.mod: build/quanc8_mod.mod build/fint1_mod.mod build/fint2_mod.mod build/fint3_mod.mod
@@ -75,19 +75,19 @@ build/sufr_dummy.mod:
build/get_commandline_options.o: get_commandline_options.f90 $(getoptmods) $(getoptsubs)
$(FC) $(FFLAGS) -c -o $@ get_commandline_options.f90
-eelssubs = build/doeels.o build/usurlo.o build/quanc8.o build/fun.o build/queels.o build/fint1.o build/fint2.o build/fint3.o build/surlos.o build/seteps.o build/phint.o build/qrat.o build/param.o build/oscillatorType.o
+eelssubs = build/doeels.o build/usurlo.o build/quanc8.o build/fun.o build/queels.o build/fint1.o build/fint2.o build/fint3.o build/surlos.o build/seteps.o build/phint.o build/qrat.o build/param.o build/oscillatorType.o build/getOscillator.o
eels-boson: eels-boson.f90 build/get_commandline_options.o $(getoptsubs) $(getoptmods) $(eelssubs) $(eelsmods) $(bosonsubs) $(bosonmods)
$(FC) $(FFLAGS) $(YAMLLIBS) -o build/$@ eels-boson.f90 build/get_commandline_options.o $(yamlsubs) $(getoptsubs) $(eelssubs) $(bosonsubs)
pylibs: doeels-py doboson-py
-doeels-py: doeels.f90 quanc8.f90 surlos.f90 fint1.f90 fint2.f90 fint3.f90 queels.f90 phint.f90 qrat.f90 usurlo.f90 param.f90 oscillatorType.f90 fun.f90
+doeels-py: doeels.f90 quanc8.f90 surlos.f90 fint1.f90 fint2.f90 fint3.f90 queels.f90 phint.f90 qrat.f90 usurlo.f90 param.f90 oscillatorType.f90 getOscillator.f90 fun.f90
ifeq ($(OS),Darwin)
- $(PYTHON3) -m numpy.f2py -c seteps.f90 doeels.f90 quanc8.f90 surlos.f90 fint1.f90 fint2.f90 fint3.f90 queels.f90 phint.f90 qrat.f90 usurlo.f90 param.f90 oscillatorType.f90 fun.f90 -m doeels
+ $(PYTHON3) -m numpy.f2py -c seteps.f90 doeels.f90 quanc8.f90 surlos.f90 fint1.f90 fint2.f90 fint3.f90 queels.f90 phint.f90 qrat.f90 usurlo.f90 param.f90 oscillatorType.f90 getOscillator.f90 fun.f90 -m doeels
install_name_tool -change @rpath/libgfortran.5.dylib /opt/local/lib/libgcc/libgfortran.5.dylib doeels.cpython-312-darwin.so
else
- $(PYTHON3) -m numpy.f2py -c seteps.f90 doeels.f90 quanc8.f90 surlos.f90 fint1.f90 fint2.f90 fint3.f90 queels.f90 phint.f90 qrat.f90 usurlo.f90 param.f90 oscillatorType.f90 fun.f90 -m doeels
+ $(PYTHON3) -m numpy.f2py -c seteps.f90 doeels.f90 quanc8.f90 surlos.f90 fint1.f90 fint2.f90 fint3.f90 queels.f90 phint.f90 qrat.f90 usurlo.f90 param.f90 oscillatorType.f90 getOscillator.f90 fun.f90 -m doeels
endif
doboson-py: doboson.f90 sicot.f90 sintr.f90 rcffi.f90 respon.f90 o.f90
diff --git a/source/f90/eels-boson.f90 b/source/f90/eels-boson.f90
index bc3265d..d6a952b 100644
--- a/source/f90/eels-boson.f90
+++ b/source/f90/eels-boson.f90
@@ -8,9 +8,12 @@ program eels_boson
! * *
! ******************************************************************
+ use, intrinsic :: iso_fortran_env, only: output_unit
+
use get_commandline_options_mod
use doeels_mod
- use oscillator_mod
+ use oscillatorType_mod
+ use getOscillator_mod
use fortran_yaml_c
implicit none
@@ -21,9 +24,12 @@ program eels_boson
character(:), allocatable :: err
class(type_node), pointer :: root
+ type(type_error), allocatable :: io_err
+ class(type_list), pointer :: layerList, termList
+ class(type_list_item), pointer :: layerListItem, termListItem
double precision :: e0, theta, phia, phib, wmin, wmax, dw
- integer :: i, j, jos, k, l, layers, neps, nper, nw
+ integer :: i, j, jos, l, layers, neps, nper, nw
logical :: user
character (len = 72) :: comment(2)
character (len = 10) :: contrl
@@ -40,7 +46,6 @@ program eels_boson
double precision :: asym, emax, emin, gauss, t, width
logical :: debug
- integer :: ioStatus
character (len = :), allocatable :: eelsin_name, bosonout_name
@@ -56,23 +61,73 @@ program eels_boson
stop 1
endif
+ call file%dump(unit = output_unit, indent = 0)
+
root => file%root
-! *** read spectrometer parameters
- open(unit = 11, file = eelsin_name)
+ select type (root)
+ class is (type_dictionary)
+
+! *** assign spectrometer parameters
! impact energy (ev)
- read(11, *) e0
+ e0 = root%get_real('E0', error = io_err)
+ if (allocated(io_err)) then
+ print *, io_err%message
+ stop 1
+ endif
! incidence angle (%)
- read(11, *) theta
+ theta = root%get_real('Theta', error = io_err)
+ if (allocated(io_err)) then
+ print *, io_err%message
+ stop 1
+ endif
! angular apertures of the elliptic detector (%)
- read(11, *) phia
- read(11, *) phib
+ phia = root%get_real('PhiA', error = io_err)
+ if (allocated(io_err)) then
+ print *, io_err%message
+ stop 1
+ endif
+ phib = root%get_real('PhiB', error = io_err)
+ if (allocated(io_err)) then
+ print *, io_err%message
+ stop 1
+ endif
! energy-loss interval and step size (cm**-1)
- read(11, *) wmin
- read(11, *) wmax
- read(11, *) dw
+ wmin = root%get_real('wMin', error = io_err)
+ if (allocated(io_err)) then
+ print *, io_err%message
+ stop 1
+ endif
+ wmax = root%get_real('wMax', error = io_err)
+ if (allocated(io_err)) then
+ print *, io_err%message
+ stop 1
+ endif
+ dw = root%get_real('dw', error = io_err)
+ if (allocated(io_err)) then
+ print *, io_err%message
+ stop 1
+ endif
! comment lines
- read(11, '(a72)') (comment(k), k = 1, 2)
+ comment(1) = root%get_string("Comment1", error = io_err)
+ if (allocated(io_err)) then
+ print *, io_err%message
+ stop 1
+ endif
+ comment(2) = root%get_string("Comment2", 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
+ print *, io_err%message
+ stop 1
+ endif
+
+ print'(1x,a,i3)',"Number of layers: ", layerList%size()
+ end select
write(*,*) 'program eels (September 2020), version: ', version
write(*,'(a, f6.2, a, f5.1, a, f5.2, a, f5.2, a)') ' e0 = ', e0, &
@@ -91,8 +146,9 @@ program eels_boson
! *** read target specifications
- read(11, *) layers, nper
+ layers = layerList%size()
user = layers == 0
+ nper = 1
if (.not. user) then
neps = layers
if (nper == -1) then
@@ -106,21 +162,53 @@ program eels_boson
write(6, 101) layers, nper
jos = 0
allocate (name(neps), thick(neps), epsinf(neps), nos(neps))
+ layerListItem => layerList%first
+ call layerListItem%node%dump(unit = output_unit, indent = 0)
+
do l = 1, neps
if (l <= layers) then
- read(11, 102) name(l), thick(l)
+ write (*,*)
+ write (*,*) '*** Layer:', l, 'from', layers, 'layers. ***'
+ write (*,*)
+ select type (layer => layerListItem%node)
+ class is (type_dictionary)
+ name(l) = layer%get_string('Name', error = io_err)
+ if (allocated(io_err)) then
+ print *, io_err%message
+ stop 1
+ endif
+ thick(l) = layer%get_real('thickness', error = io_err)
+ if (allocated(io_err)) then
+ print *, io_err%message
+ stop 1
+ endif
+ epsinf(l) = layer%get_real('epsInfinity', error = io_err)
+ if (allocated(io_err)) then
+ print *, io_err%message
+ stop 1
+ endif
+ termList => layer%get_list('Terms', required = .true., error = io_err)
+ if (allocated(io_err)) then
+ print *, io_err%message
+ stop 1
+ endif
+ nos(l) = termList%size()
+ end select
+ write (*,*) 'Name: ', name(l)
+ write (*,*) 'Thickness: ', thick(l)
+ write (*,*) 'epsInfinity: ', epsinf(l)
+ write (*,*) 'Number of Oscillators: ', nos(l)
endif
- read(11, *) epsinf(l), nos(l)
write(6, 103)
if (nos(l) <= 0) then
if (l <= layers) write(6, 104) l, name(l), thick(l), epsinf(l)
if (l > layers) write(6, 105) epsinf(l)
else
+ termListItem => termList%first
do j = 1, nos(l)
if (.not. allocated(osc)) then
allocate(osc(4, nos(l)))
else if (j == 1) then
- ! call extend3(osc, nos(j))
old_size_1 = size(osc, 1)
old_size_2 = size(osc, 2)
allocate(tmp_osc(old_size_1, old_size_2 + nos(l)))
@@ -138,13 +226,14 @@ program eels_boson
call move_alloc(tmp_oscType, oscType)
endif
jos = jos + 1
- read(11, *) (osc(k, jos), k = 1, 3)
- oscType(jos) = Lorentz
- if (osc(2, jos) == -1.0) then ! Drude term
- osc(2, jos) = osc(3, jos)
- osc(3, jos) = 0.0
- oscType(jos) = Drude
- endif
+ call getOscillator(termListItem, oscType, osc, jos)
+! read(11, *) (osc(k, jos), k = 1, 3)
+! oscType(jos) = Lorentz
+! if (osc(2, jos) == -1.0) then ! Drude term
+! osc(2, jos) = osc(3, jos)
+! osc(3, jos) = 0.0
+! oscType(jos) = Drude
+! endif
if ((j == nos(l) / 2 + 1) .and. (nos(l) > 1)) then
write(6, 106)
write(6, 107)
@@ -158,17 +247,15 @@ program eels_boson
else
write(6, 108) (osc(i, jos), i = 1, 4)
endif
+ termListItem => termListItem%next
enddo
endif
+ layerListItem => layerListItem%next
enddo
write(*,*)
- read(11, 102, IOSTAT = ioStatus) contrl
- if (ioStatus /= 0) then
- contrl = ''
- endif
endif
- close(unit = 11)
+! close(unit = 11)
nw = 1 + int((wmax - wmin) / dw)
allocate (wn_array(nw), f(nw))
@@ -227,7 +314,6 @@ program eels_boson
101 format(i3, ' layer(s), nper = ', i2//' l', 2x, 'material', 7x, &
'thickness', 5x, 'epsinf', 4x, 'wto , wp', 5x, 'q', 7x, 'gam/wto')
-102 format(a10, d15.5)
103 format(1x, 72('-'))
104 format(1x, i3, 2x, a10, g15.3, f10.4, f12.4, f10.4, f9.4, f9.4)
105 format(31x, f10.4, f12.4, f10.4, f9.4, f9.4)
diff --git a/source/f90/getOscillator.f90 b/source/f90/getOscillator.f90
new file mode 100644
index 0000000..73f403c
--- /dev/null
+++ b/source/f90/getOscillator.f90
@@ -0,0 +1,56 @@
+module getOscillator_mod
+ contains
+ subroutine getOscillator(termListItem, oscType, osc, jos)
+
+ use, intrinsic :: iso_fortran_env, only: output_unit
+ use oscillatorType_mod
+ use fortran_yaml_c
+
+ class(type_list_item), pointer, intent(in) :: termListItem
+ integer, allocatable, intent(in out) :: oscType(:)
+ double precision, allocatable, intent(in out) :: osc(:, :)
+ integer, intent(in) :: jos
+
+ type(type_error), allocatable :: io_err
+ character(:), allocatable :: oscTypeString
+
+ write (*,*) 'Oscillator term', jos, ':'
+ call termListItem%node%dump(unit = output_unit, indent = 0)
+
+ select type (oscillatorTerm => termListItem%node)
+ class is (type_dictionary)
+ oscTypeString = oscillatorTerm%get_string('Type', error = io_err)
+ if (allocated(io_err)) then
+ print *, io_err%message
+ stop 1
+ endif
+ oscType(jos) = convert(oscTypeString)
+ 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(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(3,jos) = oscillatorTerm%get_real('wLO', error = io_err)
+ osc(4,jos) = oscillatorTerm%get_real('GammaTO', error = io_err)
+ case (Drude)
+ osc(1,jos) = oscillatorTerm%get_real('wTO', error = io_err)
+ osc(2,jos) = oscillatorTerm%get_real('lambda', error = io_err)
+ osc(3,jos) = 0.0
+ osc(4,jos) = 0.0
+ case (extendedDrude)
+ osc(1,jos) = oscillatorTerm%get_real('wTO', error = io_err)
+ osc(2,jos) = oscillatorTerm%get_real('lambda', error = io_err)
+ osc(3,jos) = 0.0
+ osc(4,jos) = 0.0
+ end select
+ end select
+
+ write (*,*) 'Oscillator: ', oscTypeString, osc(1,jos), osc(2,jos), osc(3,jos), osc(4,jos)
+ return
+
+ end subroutine getOscillator
+end module getOscillator_mod
diff --git a/source/f90/oscillatorType.f90 b/source/f90/oscillatorType.f90
index aa017ed..6770548 100644
--- a/source/f90/oscillatorType.f90
+++ b/source/f90/oscillatorType.f90
@@ -1,4 +1,21 @@
-module oscillator_mod
+module oscillatorType_mod
implicit none
integer, parameter :: Lorentz = 1, Kurosawa = 2, Drude = 3, extendedDrude = 4
-end module oscillator_mod
+
+ contains
+ integer function convert(oscillatorTypeString)
+ character(:), allocatable :: oscillatorTypeString
+
+ if (oscillatorTypeString == 'Lorentz') then
+ convert = Lorentz
+ else if (oscillatorTypeString == 'Kurosawa') then
+ convert = Kurosawa
+ else if (oscillatorTypeString == 'Drude') then
+ convert = Drude
+ else if (oscillatorTypeString == 'extendedDrude') then
+ convert = extendedDrude
+ endif
+
+ return
+ end function convert
+end module oscillatorType_mod
diff --git a/source/f90/seteps.f90 b/source/f90/seteps.f90
index 94874f7..8b6265a 100644
--- a/source/f90/seteps.f90
+++ b/source/f90/seteps.f90
@@ -18,7 +18,7 @@ subroutine seteps(neps, nos, oscType, osc, epsinf, wn, eps, layers)
! * *
! ******************************************************************
- use oscillator_mod
+ use oscillatorType_mod
integer, intent(in) :: neps, nos(:), oscType(:)
double precision, intent(in) :: osc(:, :), epsinf(:), wn
diff --git a/tests/inputFiles/eelsbosin001.yml b/tests/inputFiles/eelsbosin001.yml
index 483fb99..8fdfcd9 100644
--- a/tests/inputFiles/eelsbosin001.yml
+++ b/tests/inputFiles/eelsbosin001.yml
@@ -21,9 +21,9 @@ Layers:
Gamma: 0.05}
,
{Type: Lorentz,
- wTO: 269.0,
- Q: 16.000,
- Gamma: 0.05}
+ wTO: 279.0,
+ Q: 17.000,
+ Gamma: 0.06}
]
}
- { Name: "Platinum",
@@ -31,7 +31,7 @@ Layers:
epsInfinity: 8.90,
Terms:
[
- {TypeOfTerm: Drude,
+ {Type: Drude,
wTO: 160000.0,
lambda: 0.012}
]
--
GitLab