From d5b7177321b5cae84ef55405d7e63423297f27c0 Mon Sep 17 00:00:00 2001
From: kamischi <karl-michael.schindler@web.de>
Date: Fri, 23 Aug 2024 18:04:29 +0200
Subject: [PATCH] test case for WFW version
call works, but calculation gives rubbish. The selection of the term has changed and needs to be reflected in the input parameters.
---
tests/SetEpsTestCasesFromScratch/WFW/Makefile | 74 ++++
tests/SetEpsTestCasesFromScratch/WFW/README | 13 +
.../WFW/calltree.txt | 16 +
.../WFW/change_working_dir.f90 | 25 ++
tests/SetEpsTestCasesFromScratch/WFW/doRun.sh | 15 +
.../SetEpsTestCasesFromScratch/WFW/doeels.f90 | 261 ++++++++++++++
tests/SetEpsTestCasesFromScratch/WFW/eels | Bin 0 -> 143688 bytes
tests/SetEpsTestCasesFromScratch/WFW/eels.f90 | 160 +++++++++
.../WFW/epsLog/seteps001.log | 331 +++++++++++++++++
.../WFW/epsLog/seteps004.log | 331 +++++++++++++++++
.../WFW/epsLog/seteps006.log | 333 ++++++++++++++++++
.../WFW/extend3.f90 | 22 ++
.../SetEpsTestCasesFromScratch/WFW/fint1.f90 | 64 ++++
.../SetEpsTestCasesFromScratch/WFW/fint2.f90 | 66 ++++
.../SetEpsTestCasesFromScratch/WFW/fint3.f90 | 59 ++++
tests/SetEpsTestCasesFromScratch/WFW/fun.f90 | 23 ++
.../WFW/get_commandline_options.f90 | 93 +++++
.../WFW/myEels20-seteps.f90 | 71 ++++
.../SetEpsTestCasesFromScratch/WFW/param.f90 | 5 +
.../SetEpsTestCasesFromScratch/WFW/phint.f90 | 74 ++++
tests/SetEpsTestCasesFromScratch/WFW/qrat.f90 | 14 +
.../SetEpsTestCasesFromScratch/WFW/quanc8.f90 | 240 +++++++++++++
.../SetEpsTestCasesFromScratch/WFW/queels.f90 | 92 +++++
.../SetEpsTestCasesFromScratch/WFW/surlos.f90 | 174 +++++++++
.../SetEpsTestCasesFromScratch/WFW/usurlo.f90 | 23 ++
.../WFW/version.inc | 2 +
26 files changed, 2581 insertions(+)
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/Makefile
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/README
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/calltree.txt
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/change_working_dir.f90
create mode 100755 tests/SetEpsTestCasesFromScratch/WFW/doRun.sh
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/doeels.f90
create mode 100755 tests/SetEpsTestCasesFromScratch/WFW/eels
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/eels.f90
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/epsLog/seteps001.log
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/epsLog/seteps004.log
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/epsLog/seteps006.log
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/extend3.f90
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/fint1.f90
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/fint2.f90
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/fint3.f90
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/fun.f90
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/get_commandline_options.f90
create mode 100755 tests/SetEpsTestCasesFromScratch/WFW/myEels20-seteps.f90
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/param.f90
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/phint.f90
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/qrat.f90
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/quanc8.f90
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/queels.f90
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/surlos.f90
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/usurlo.f90
create mode 100644 tests/SetEpsTestCasesFromScratch/WFW/version.inc
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/Makefile b/tests/SetEpsTestCasesFromScratch/WFW/Makefile
new file mode 100644
index 0000000..8c01114
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/Makefile
@@ -0,0 +1,74 @@
+.SUFFIXES: .f90 .F90 .o
+
+# fortran compiler
+FC = gfortran
+
+# fortran compiler options
+FFLAGS = -g -gdwarf-2 -fbounds-check -fcheck=all -ffpe-trap=invalid -O0 -Wall
+# gfortran version 4.8 does not know -fdiagnostics-color
+# safeguard for major version >= 5
+GFORTAN_VERSION_GE_5 := $(shell echo `gcc -dumpversion | cut -f1 -d. ` \>= 5 | bc)
+ifeq "$(GFORTAN_VERSION_GE_5)" "1"
+ FFLAGS += -fdiagnostics-color=auto
+endif
+
+# implicit rules for compiling fortran files
+%.o: %.f90 ; $(FC) $(FFLAGS) -c $<
+%_mod.mod: %.f90 ; $(FC) $(FFLAGS) -c $<
+
+all: eels
+
+eelsmods = quanc8_mod.mod queels_mod.mod seteps_mod.mod param_mod.mod
+doeels.o: doeels.f90 $(eelsmods)
+
+queels_mod.mod: quanc8_mod.mod fint1_mod.mod fint2_mod.mod fint3_mod.mod
+quanc8_mod.mod: fun_mod.mod
+fint1_mod.mod: surlos_mod.mod param_mod.mod
+fint2_mod.mod: surlos_mod.mod param_mod.mod
+fint3_mod.mod: surlos_mod.mod param_mod.mod
+fun_mod.mod: param_mod.mod
+
+seteps_mod.mod: myEels20-seteps.f90
+ $(FC) $(FFLAGS) -c -o seteps.o myEels20-seteps.f90
+
+getoptsubs = getopt.o text.o system.o constants.o date_and_time.o kinds.o dummy_variables.o
+
+getoptmods = sufr_getopt.mod sufr_text.mod sufr_system.mod sufr_constants.mod sufr_date_and_time.mod sufr_kinds.mod sufr_dummy.mod
+
+sufr_getopt.mod: sufr_text.mod
+ $(FC) $(FFLAGS) -ffree-line-length-180 -c -o getopt.o ../getopt-libs/libsufr-0.7.7/src/getopt.f90
+
+sufr_text.mod: sufr_system.mod
+ $(FC) $(FFLAGS) -ffree-line-length-160 -c -o text.o ../getopt-libs/libsufr-0.7.7/src/text.f90
+
+sufr_system.mod: sufr_constants.mod sufr_dummy.mod
+ $(FC) $(FFLAGS) -c -o system.o ../getopt-libs/libsufr-0.7.7/src/system.f90
+
+sufr_constants.mod: sufr_date_and_time.mod
+ $(FC) $(FFLAGS) -ffree-line-length-256 -c -o constants.o ../getopt-libs/libsufr-0.7.7/src/constants.f90
+
+sufr_date_and_time.mod: sufr_kinds.mod
+ $(FC) $(FFLAGS) -ffree-line-length-150 -c -o date_and_time.o ../getopt-libs/libsufr-0.7.7/src/date_and_time.f90
+
+sufr_kinds.mod:
+ $(FC) $(FFLAGS) -c -o kinds.o ../getopt-libs/libsufr-0.7.7/src/kinds.f90
+
+sufr_dummy.mod:
+ $(FC) $(FFLAGS) -c -o dummy_variables.o ../getopt-libs/libsufr-0.7.7/src/dummy_variables.f90
+
+eelssubs = doeels.o usurlo.o quanc8.o fun.o queels.o fint1.o fint2.o fint3.o surlos.o seteps.o phint.o qrat.o param.o
+eels: eels.f90 change_working_dir.o $(eelssubs) $(eelsmods)
+ $(FC) $(FFLAGS) -o eels eels.f90 change_working_dir.o $(eelssubs)
+
+get_commandline_options.o: get_commandline_options.f90 $(getoptmods) $(getoptsubs)
+ $(FC) $(FFLAGS) -c -o get_commandline_options.o get_commandline_options.f90
+
+clean:
+ rm -f *.o
+ rm -rf *.dSYM
+ rm -f *.mod
+ rm -f *.so
+ rm -f eelsou
+ rm -f eels eels.exe
+
+.PHONY: all clean
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/README b/tests/SetEpsTestCasesFromScratch/WFW/README
new file mode 100644
index 0000000..d483945
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/README
@@ -0,0 +1,13 @@
+Command for compilation:
+
+> make
+
+Command for execution:
+
+> doRun.sh
+
+Cleanup:
+
+> make clean
+
+KMS
\ No newline at end of file
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/calltree.txt b/tests/SetEpsTestCasesFromScratch/WFW/calltree.txt
new file mode 100644
index 0000000..78ec920
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/calltree.txt
@@ -0,0 +1,16 @@
+Calltrees of EELS
+
+EELS
+ change_working_dir
+ doeels
+ quanc8
+ fun
+ queels
+ quanc8
+ fun
+ fint1, fint2, fint3
+ usurlo
+ surlos
+ phint
+ seteps
+ (extend3)
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/change_working_dir.f90 b/tests/SetEpsTestCasesFromScratch/WFW/change_working_dir.f90
new file mode 100644
index 0000000..4685606
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/change_working_dir.f90
@@ -0,0 +1,25 @@
+subroutine change_working_dir()
+
+! This routine gets the first argument of the commandline and takes it
+! as the path to change the working directory
+! used intrinsic routines:
+! iarg returns the number of commandline arguments without the program cname.
+! chdir changes the directory and returns 0 on success.
+! trim removes blanks from strings.
+
+ character (len = 256) :: argument
+ integer :: status
+
+ if (iargc() == 1) then
+ call getarg(1, argument)
+ status = chdir(trim(argument))
+ if (status /= 0) then
+ write (*,*) '*** change directory failed ***'
+ write (*,*) 'directory tried: ', trim(argument)
+ write (*,*) 'error code (see: man chdir): ', status
+ write (*,*) 'continuing in the start directory'
+ end if
+ end if
+
+ return
+end subroutine change_working_dir
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/doRun.sh b/tests/SetEpsTestCasesFromScratch/WFW/doRun.sh
new file mode 100755
index 0000000..f5a8e51
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/doRun.sh
@@ -0,0 +1,15 @@
+#!/bin/sh -v
+cp ../inputFIles/eelsin001 eelsin
+./eels
+mv seteps.log epsLog/seteps001.log
+
+cp ../inputFIles/eelsin004 eelsin
+./eels
+mv seteps.log epsLog/seteps004.log
+
+cp ../inputFIles/eelsin006 eelsin
+./eels
+mv seteps.log epsLog/seteps006.log
+
+rm eelsin
+rm EELSOU
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/doeels.f90 b/tests/SetEpsTestCasesFromScratch/WFW/doeels.f90
new file mode 100644
index 0000000..972e962
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/doeels.f90
@@ -0,0 +1,261 @@
+module doeels_mod
+contains
+subroutine doeels (e0, theta, phia, phib, wmin, wmax, dw, comment, comment_size, &
+ layers, neps, nper, name, name_size, thick, epsinf, nos, osc, osc_size,&
+ contrl, mode, wn_array, debug, f_array, wn_array_size)
+
+! ******************************************************************
+! * *
+! * compute the classical eels spectrum of an arbitrary plane- *
+! * statified medium made from isotropic materials in specular *
+! * geometry using the dielectric theory of eels. *
+! * *
+! * e0: impact energy (eV) *
+! * theta: incidence angle (°) *
+! * phia, phib: angular apertures of the elliptic detector (°) *
+! * wmin, wmax, dw: energy-loss interval and step size (cm**-1) *
+! * comment: comment lines *
+! * comment_size: number of comment lines *
+! * layers: number of layers *
+! * neps: number of epsilon values *
+! * nper: number of periodic layers *
+! * name: layer names *
+! * name_size: number of layers *
+! * thick: layer thickness *
+! * epsinf: epsilon at infinite frequency *
+! * nos: number of oscillators *
+! * osc: oscillator parameters, wTO, Q, lambda *
+! * osc_size: number of oscillators *
+! * contrl: 'image' for image-charge screening *
+! * mode: 'kurosawa' for kurosawa model *
+! * wn_array: frequencies *
+! * debug: logical *
+! * f_array: spectrum *
+! * wn_array_size: number of frequencies *
+! * *
+! ******************************************************************
+
+ use quanc8_mod
+ use queels_mod
+ use seteps_mod
+ use param_mod
+
+ implicit none
+
+ integer, parameter :: nt = 5
+
+ double precision, intent(in) :: e0, theta, phia, phib, wmin, wmax, dw
+ character (len = 72) :: comment(comment_size)
+ character (len = 10) :: name(name_size)
+ double precision, intent(in) :: thick(name_size), epsinf(name_size), osc(3, osc_size)
+ character (len = 10) :: contrl, mode
+ integer, intent(in) :: comment_size, name_size, osc_size, wn_array_size
+ integer, intent(in out) :: layers, nper, nos(name_size)
+ double precision, intent(in out) :: wn_array(wn_array_size), f_array(wn_array_size)
+ logical, intent(in), optional :: debug
+
+ integer :: i, iw, neps, nofu, nout, nw, lmax
+ double precision :: a, aerr, alpha, b, beta, &
+ c1, c2, dx, ener, facru, f, f0, &
+ f1, fpic, fun, pi, prefac, psia, psii, qrat, rerr, t, &
+ width, wpic, x, xmin, xmax, z, z1, z2
+ double precision :: table(nt)
+ double complex, allocatable :: eps(:)
+
+! **** log modification start
+ integer :: j
+! **** log modification end
+
+ external fun, qrat
+
+ data aerr / 0.0d0 /, rerr / 1.0d-06 /, f / 0.0d0 /, f1 / 0.0d0 /
+
+! **** log modification start
+ open(unit = 99, file = 'seteps.log')
+! **** log modification end
+
+ if (debug) then
+ write (*,*) 'doeels:'
+ write (*,*) 'comment: ', size(comment)
+ write (*,*) 'name: ', size(name)
+ write (*,*) 'thick: ', size(thick)
+ write (*,*) 'epsinf: ', size(epsinf)
+ write (*,*) 'osc: ', size(osc), size(osc, 1), size(osc, 2)
+ write (*,*) 'nos: ', size(nos)
+ write (*,*) 'wn_array: ', size(wn_array)
+ write (*,*) 'f_array: ', size(f_array)
+ endif
+
+! *** machine-dependent constants
+! *** epsmac + 1.0 = epsmac , cosh(argmin) = 1.0 , tanh(argmax) = 1.0
+
+ pi = 4 * datan(1.0d0)
+
+ dlimf = 0.0d0
+ rational = .false.
+
+! *** read target specifications
+
+ user = layers == 0
+ if (user) then
+
+ if (layers == 1) rational = .true.
+ if (contrl == 'image') then
+! *** image-charge screening factor
+ if (layers == 1 .and. neps == 2) then
+ dlimf = dsqrt(epsinf(1) * epsinf(2))
+ else
+ dlimf = epsinf(1)
+ endif
+ dlimf = (dlimf - 1.0d0) / (dlimf + 1.0d0)
+ endif
+ endif
+
+! *** initialize constants
+
+ lmax = size(thick)
+ nw = size(wn_array)
+ if (debug) write (*,*) 'lmax: ', lmax
+ allocate(eps(lmax))
+ if (debug) write (*,*) 'eps: ', size(eps)
+ nout = 1 + nw / 20
+ ener = 8065 * e0
+ psia = phia / 180 * pi
+ psii = theta / 180 * pi
+ cospsi = dcos(psii)
+ sinpsi = dsin(psii)
+ tanpsi = dtan(psii)
+ prefac = dsqrt(255500 / e0)/(137 * cospsi)
+ facru = psia / cospsi * dsqrt(0.2624664d0 * e0)
+ elleps = (1.0d0 - phia / phib) * (1.0d0 + phia / phib)
+ acoef = sinpsi**2 + elleps * cospsi**2
+ bcoef = sinpsi * cospsi
+ if (dlimf > 0.0d0) then
+ rational = .false.
+ if (debug) write(*,*) ' = > electron attracted by an image charge = ', dlimf
+! *** dlimf : half the length unit imposed by the image force
+ dlimf = 1.80d0 * dlimf/(e0 * cospsi**2)
+ endif
+ if (debug) write (*,*) 'rational: ', rational
+ if (rational) then
+
+! *** set up coefficients for the rational approximation to the integral
+
+ if (debug) write(*,*) ' = > set up a rational approximation to the integral'
+ call quanc8(fun, 0.0d0, pi / 2, aerr, rerr, alpha, c1, nofu, c2, eps, thick, layers, nper)
+ alpha = (2 / pi)**2 * alpha
+ c1 = 2 / pi / dsqrt(1.0d0 - elleps) * sinpsi * alpha**2
+ if (c1 > 0.99d0) then
+ if (debug) write(*,*) ' ===> cannot do it'
+ rational = .false.
+ else
+ c2 = 3 * alpha**2 / (1.0d0 - c1)
+ c1 = c1 * c2
+ xmin = wmin / (2 * ener * psia)
+ xmax = wmax / (2 * ener * psia)
+ if (xmin <= 0.0d0) xmin = 0.0d0
+ dx = dmax1(0.02d0, (xmax - xmin) / nt)
+ z1 = 0.0d0
+ z2 = 0.0d0
+ do i = 1, nt
+ x = xmin + i * dx
+ call queels(x, f, aerr, rerr, facru, eps, thick, layers, nper)
+ table(i) = f
+ f = f * (1.0d0 + alpha * x)**2
+ if (dabs(c2 * f - c1) < c2 * rerr) cycle
+ z = (1.0d0 - f) / (c2 * f - c1)
+ if (z <= 0.0d0) cycle
+ z1 = z1 + x * z * (x**2 - z)
+ z2 = z2 + (x * z)**2
+ enddo
+ if (z2 == 0.0d0) then
+ if (debug) write(*,*) ' ===> cannot do it'
+ rational = .false.
+ else
+ beta = z1 / z2
+ z = 0.0d0
+ do i = 1, nt
+ x = xmin + i * dx
+ z = z + (table(i) - qrat(x, alpha, beta, c1, c2))**2
+ enddo
+ z = dsqrt(z) / nt
+ if (z > 5.0d-03) then
+ if (debug) write(*,*) ' ===> cannot do it'
+ rational = .false.
+ else
+ if (debug) write(*, 100) alpha, c1, c2, beta, z
+ endif ! z > 5.0d-03
+ endif ! z2 == 0.0d0
+ endif ! c1 > 0.99d0
+ endif ! rational
+
+! *** loop over the energy losses
+
+ if (debug) write(*, 110)
+
+! **** log modification start
+ write (99, '(i5, i5)') neps, layers
+ write (99, '(a)') mode
+ do i = 1, neps
+ write (99, '(a, g15.7, i5)') name(i), epsinf(i), nos(i)
+ do j = 1, nos(i)
+ write (99, '(3g15.7)') osc(1,j), osc(2,j), osc(3,j)
+ enddo
+ enddo
+ write (99, *)
+! **** log modification end
+
+ do iw = 1, nw
+ f0 = f1
+ f1 = f
+ f = 0.0d0
+ wn = wmin + (iw - 1) * dw
+! if (debug) write (*,*) 'wn: ', wn
+ if (wn >= 0.0d0) then
+ if (wn /= 0.0d0) then
+ if (.not. user) call seteps(neps, nos, osc, epsinf, wn, name, eps, layers, mode)
+
+ x = wn / (2 * ener * psia)
+ if (rational) then
+ f = qrat(x, alpha, beta, c1, c2) * dimag(-2 / (1.0d0 + eps(1)))
+ else
+ call queels(x, f, aerr, rerr, facru, eps, thick, layers, nper)
+ endif
+ f = prefac * f / wn
+ endif ! wn /= 0.0d0
+
+ wn_array(iw) = wn
+ f_array(iw) = f
+
+! *** localize a peak using a parabolic interpolation
+
+ if ((iw >= 3) .and. (f1 - f0 > aerr) .and. (f1 - f > aerr)) then
+ a = (f1 - f0) + (f1 - f)
+ if (a > 4 * rerr * f1) then
+ b = 0.5d0 * (f1 - f0 + 3 * (f1 - f))
+ t = b / a
+ wpic = wn - t * dw
+ fpic = f + 0.5d0 * b * t
+ width = dsqrt(8 * fpic / a) * dw
+ if (debug) write(*, 120) wpic, fpic, width
+ endif ! a > 4 * rerr * f1
+ endif ! iw >= 3 ...
+ endif ! wn >= 0.0d0
+ if (mod(iw, nout) == 0) then
+ if (debug) write(*, 130) 100 * iw / nw, wn, f
+ endif
+ enddo
+
+! **** log modification start
+ close (unit = 99)
+! **** log modification end
+
+ return
+100 format(5x, 'alpha = ', f9.4, 4x, 'c1 = ', f9.4, 4x, 'c2 = ', f9.4, 4x, &
+ 'beta = ', f9.4/5x, 'accuracy = ', e9.2)
+110 format(//' run (%) wn (cm**-1) pcl(wn) (cm) |', &
+ ' peak location amplitude width')
+120 format(40x, f10.2, d12.4, f10.2)
+130 format(2x, f5.1, 3x, f11.3, d14.5)
+end subroutine doeels
+end module doeels_mod
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/eels b/tests/SetEpsTestCasesFromScratch/WFW/eels
new file mode 100755
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diff --git a/tests/SetEpsTestCasesFromScratch/WFW/eels.f90 b/tests/SetEpsTestCasesFromScratch/WFW/eels.f90
new file mode 100644
index 0000000..3eb1277
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/eels.f90
@@ -0,0 +1,160 @@
+program eels
+
+! ******************************************************************
+! * *
+! * compute the classical eels spectrum of an arbitrary plane- *
+! * statified medium made from isotropic materials in specular *
+! * geometry using the dielectric theory of eels. *
+! * *
+! ******************************************************************
+
+ use doeels_mod
+
+ implicit none
+
+ double precision :: e0, theta, phia, phib, wmin, wmax, dw
+ integer :: i, j, jos, k, l, layers, neps, nper, nw
+ logical :: user
+ character (len = 72) :: comment(2)
+ character (len = 10) :: contrl, mode
+
+ double precision, allocatable :: thick(:), epsinf(:), osc(:, :)
+ integer, allocatable :: nos(:)
+ character (len = 10), allocatable :: name(:)
+ double precision, allocatable :: wn_array(:), f(:)
+
+ integer :: old_size_1, old_size_2
+ double precision, allocatable :: tmp_osc(:, :)
+ logical :: debug
+ integer :: ioStatus
+
+! integer, parameter :: name_length = 10
+! *** read spectrometer parameters
+
+ call change_working_dir()
+ open(unit = 11, file = 'eelsin')
+! impact energy (eV)
+ read(11, *) e0
+! incidence angle (°)
+ read(11, *) theta
+! angular apertures of the elliptic detector (°)
+ read(11, *) phia
+ read(11, *) phib
+! energy-loss interval and step size (cm**-1)
+ read(11, *) wmin
+ read(11, *) wmax
+ read(11, *) dw
+! comment lines
+ read(11, '(a72)') (comment(k), k = 1, 2)
+
+ write(*,*) 'program eels (September 2020)'
+ write(*,'(a, f6.2, a, f5.1, a, f5.2, a, f5.2, a)') &
+ ' e0 = ', e0, ' eV, theta = ', theta, '°, phia = ', &
+ phia, '°, phib = ', phib, '°'
+ write(*,'(a, g11.4, a, g11.4, a, g11.4, a)') &
+ ' energy losses from', wmin, ' to', wmax, ', step = ', dw, ' cm**-1'
+ write(*,*) comment(1)
+ write(*,*) comment(2)
+
+ if (phia <= 0.0d0 .or. phib <= 0.0d0) then
+ stop '*** wrong input ***'
+ endif
+ if (e0 <= 0.0d0 .or. theta + phia >= 90.0d0) then
+ stop '*** bad input ***'
+ endif
+
+! *** read target specifications
+
+ read(11, *) layers, nper, mode
+ user = layers == 0
+ if (.not. user) then
+ neps = layers
+ if (nper == -1) then
+ neps = layers + 1
+ nper = 1
+ write(*,*) 'the substrate is a anisotropic uniaxial material'
+ endif
+ if (layers < 0 .or. nper < 1 .or. nper > layers) then
+ stop '*** invalid target specifications ***'
+ endif
+ write(6, 101) layers, nper
+ jos = 0
+ allocate (name(neps), thick(neps), epsinf(neps), nos(neps))
+ do l = 1, neps
+ if (l <= layers) then
+ read(11, 102) name(l), thick(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
+ do j = 1, nos(l)
+ if (.not. allocated(osc)) then
+ allocate(osc(3, 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)))
+ tmp_osc(1:old_size_1, 1:old_size_2) = osc
+ deallocate(osc)
+ call move_alloc(tmp_osc, osc)
+ endif
+ jos = jos + 1
+ read(11, *) (osc(k, jos), k = 1, 3)
+ if ((j == nos(l) / 2 + 1) .and. (nos(l) > 1)) then
+ write(6, 106)
+ write(6, 107)
+ endif
+ if (j == 1) then
+ if (l <= layers) then
+ write(6, 104) l, name(l), thick(l), epsinf(l), (osc(i, jos), i = 1, 3)
+ else
+ write(6, 105) epsinf(l), (osc(i, jos), i = 1, 3)
+ endif
+ else
+ write(6, 108) (osc(i, jos), i = 1, 3)
+ endif
+ enddo
+ endif
+ enddo
+ write(*,*)
+ read(11, 102, IOSTAT = ioStatus) contrl
+ if (ioStatus /= 0) then
+ contrl = ''
+ endif
+ endif
+
+ close (unit = 11)
+
+ nw = 1 + int((wmax - wmin) / dw)
+ allocate (wn_array(nw), f(nw))
+
+ debug = .false.
+ call doeels(e0, theta, phia, phib, wmin, wmax, dw, comment, size(comment), &
+ layers, neps, nper, name, size(name), thick, epsinf, nos, osc, size(osc, 2),&
+ contrl, mode, wn_array, debug, f, size(wn_array))
+
+ open (unit = 12, file = 'eelsou')
+ write (12, 207) e0, theta, phia, phib
+ write (12, '(a72)') comment(1)
+ do i = 1, nw
+ write (12, '(2e15.7)') wn_array(i), f(i)
+ enddo
+ close (unit = 12)
+
+ stop
+
+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)
+105 format(31x, f10.4, f12.4, f10.4, f9.4)
+106 format(45x, 'wlo , wp', 5x, 'q', 7x, 'gam/wlo')
+107 format(45x, 28('-'))
+108 format(41x, f12.4, f10.4, f9.4)
+207 format('e0 =', f6.2, ' theta =', f5.1, ' phia =', f5.2, ' phib =', f5.2)
+end program eels
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/epsLog/seteps001.log b/tests/SetEpsTestCasesFromScratch/WFW/epsLog/seteps001.log
new file mode 100644
index 0000000..a1dd64d
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/epsLog/seteps001.log
@@ -0,0 +1,331 @@
+ 1 1
+No-layers
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diff --git a/tests/SetEpsTestCasesFromScratch/WFW/extend3.f90 b/tests/SetEpsTestCasesFromScratch/WFW/extend3.f90
new file mode 100644
index 0000000..1ebde11
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/extend3.f90
@@ -0,0 +1,22 @@
+subroutine extend3(array, extension)
+
+! increase the size of a allocatable array by extension.
+! if the array is not allocated, create one of size extension.
+
+ implicit none
+
+ double precision, intent(in out), allocatable :: array(:, :)
+ integer, intent(in) :: extension
+
+ integer :: old_size_1, old_size_2
+ double precision, allocatable :: tmp_array(:, :)
+
+ old_size_1 = size(array, 1)
+ old_size_2 = size(array, 2)
+ allocate(tmp_array(old_size_1, old_size_2 + extension))
+ tmp_array(1:old_size_1, 1:old_size_2) = array
+ deallocate(array)
+ call move_alloc(tmp_array, array)
+
+ return
+end subroutine extend3
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/fint1.f90 b/tests/SetEpsTestCasesFromScratch/WFW/fint1.f90
new file mode 100644
index 0000000..62361a0
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/fint1.f90
@@ -0,0 +1,64 @@
+module fint1_mod
+contains
+double precision function fint1(u, eps, thick, layers, nper, eps_size)
+
+! ******************************************************************
+! * *
+! * integration over the azimutal angle from 0.0 to pi *
+! * *
+! * eps: epsilon *
+! * thick: thickness *
+! * layers: number of layers *
+! * nper: number of periodic layers *
+! * eps_size: number of layers *
+! * *
+! ******************************************************************
+
+ use surlos_mod
+ use param_mod
+
+ implicit none
+
+ double precision, intent(in) :: u
+ double complex, intent(in) :: eps(eps_size)
+ double precision, intent(in) :: thick(eps_size)
+ integer, intent(in) :: layers, nper, eps_size
+
+ double precision :: den, dif, e, pi, rom, rop, sum, t, u2
+ double precision :: usurlo
+
+ data pi / 3.141592653589793238d0 /
+
+! write (*,*) 'fint1:'
+! write (*,*) 'thick: ', size(thick)
+! write (*,*) 'eps: ', size(eps)
+
+ if (u == 0.0d0) then
+ fint1 = 0.0d0
+ return
+ endif
+ e = tanpsi * u
+ u2 = u**2
+ rom = (1.0d0 - e)**2 + u2
+ rop = (1.0d0 + e)**2 + u2
+ sum = rop + rom
+ rom = dsqrt(rom)
+ rop = dsqrt(rop)
+ dif = rop - rom
+ den = dsqrt((2.0d0 - dif) * (2.0d0 + dif)) * rop * rom
+ fint1 = pi * u2 * (4 * sum - dif**2 * (sum - rop * rom)) / den**3
+ if (rational) then
+ return
+ endif
+ if (user) then
+ fint1 = fint1 * usurlo(ru * u, wn)
+ else
+ fint1 = fint1 * surlos(ru * u, eps, thick, layers, nper)
+ if (dlimf > 0.0d0) then
+ t = ru * u * dlimf
+ fint1 = fint1 * (1.d0 + t * dlog(t / (t + 0.26d0)))**2 / (1.d0 + 1.40d0 * t)
+ endif
+ endif
+ return
+end function fint1
+end module fint1_mod
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/fint2.f90 b/tests/SetEpsTestCasesFromScratch/WFW/fint2.f90
new file mode 100644
index 0000000..12baaf6
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/fint2.f90
@@ -0,0 +1,66 @@
+module fint2_mod
+contains
+double precision function fint2(u, eps, thick, layers, nper, eps_size)
+
+! ******************************************************************
+! * *
+! * integration over the azimutal angle from 0.0 to phi < pi *
+! * *
+! * eps: epsilon *
+! * thick: thickness *
+! * layers: number of layers *
+! * nper: number of periodic layers *
+! * eps_size: number of layers *
+! * *
+! ******************************************************************
+
+ use surlos_mod
+ use param_mod
+
+ implicit none
+
+ double precision, intent(in) :: u
+ double complex, intent(in) :: eps(eps_size)
+ double precision, intent(in) :: thick(eps_size)
+ integer, intent(in) :: layers, nper, eps_size
+
+ double precision :: arg, b2, c, phi, t, x
+ double precision :: phint, usurlo
+
+! write (*,*) 'fint2:'
+! write (*,*) 'thick: ', size(thick)
+! write (*,*) 'eps: ', size(eps)
+
+ if (u == 0.0d0) then
+ fint2 = 0.0d0
+ return
+ endif
+ b2 = bcoef**2
+ c = (1.0d0 - elleps) * (cospsi * u)**2 + (bcoef - ccoef) * (bcoef + ccoef)
+ if (dabs(acoef * c) > 1.0d-03 * b2) then
+ x = (bcoef - dsqrt(b2 - acoef * c)) / acoef
+ else
+ x = acoef * c / b2
+ x = 0.5d0 * c * (1.d0 + 0.25d0 * x * (1.d0 + 0.5d0 * x * (1.d0 + 0.625d0 * x))) / bcoef
+ endif
+ arg = x / u
+ if (dabs(arg) > 1.0d0) then
+ arg = dsign(1.0d0, arg)
+ endif
+ phi = dacos(arg)
+ fint2 = phint(phi, tanpsi, u)
+ if (rational) then
+ return
+ endif
+ if (user) then
+ fint2 = fint2 * usurlo(ru * u, wn)
+ else
+ fint2 = fint2 * surlos(ru * u, eps, thick, layers, nper)
+ if (dlimf > 0.0d0) then
+ t = ru * u * dlimf
+ fint2 = fint2 * (1.d0 + t * dlog(t / (t + 0.26d0)))**2 / (1.d0 + 1.40d0 * t)
+ endif
+ endif
+ return
+end function fint2
+end module fint2_mod
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/fint3.f90 b/tests/SetEpsTestCasesFromScratch/WFW/fint3.f90
new file mode 100644
index 0000000..7135e6f
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/fint3.f90
@@ -0,0 +1,59 @@
+module fint3_mod
+contains
+double precision function fint3(u, eps, thick, layers, nper, eps_size)
+
+! ******************************************************************
+! * *
+! * integration over the azimutal angle from phi1 > 0 to phi2 < pi *
+! * *
+! * eps: epsilon *
+! * thick: thickness *
+! * layers: number of layers *
+! * nper: number of periodic layers *
+! * eps_size: number of layers *
+! * *
+! ******************************************************************
+
+ use surlos_mod
+ use param_mod
+
+ implicit none
+
+ double precision, intent(in) :: u
+ double complex, intent(in) :: eps(eps_size)
+ double precision, intent(in) :: thick(eps_size)
+ integer, intent(in) :: layers, nper, eps_size
+
+ double precision :: arg, phi1, phi2, rac, t
+ double precision :: phint, usurlo
+
+! write (*,*) 'fint3:'
+! write (*,*) 'thick: ', size(thick)
+! write (*,*) 'eps: ', size(eps)
+
+ if (u == 0.0d0) then
+ fint3 = 0.0d0
+ return
+ endif
+ rac = dsign(1.0d0, acoef) * cospsi * dsqrt((1.0d0 - elleps) * acoef * (um - u) * (um + u))
+ arg = (bcoef - rac) / (u * acoef)
+ if (dabs(arg) > 1.0d0) arg = dsign(1.0d0, arg)
+ phi2 = dacos(arg)
+ fint3 = phint(phi2, tanpsi, u)
+ arg = (bcoef + rac) / (u * acoef)
+ if (dabs(arg) > 1.0d0) arg = dsign(1.0d0, arg)
+ phi1 = dacos(arg)
+ fint3 = fint3 - phint(phi1, tanpsi, u)
+ if (rational) return
+ if (user) then
+ fint3 = fint3 * usurlo(ru * u, wn)
+ else
+ fint3 = fint3 * surlos(ru * u, eps, thick, layers, nper)
+ if (dlimf > 0.0d0) then
+ t = ru * u * dlimf
+ fint3 = fint3 * (1.d0 + t * dlog(t / (t + 0.26d0)))**2 / (1.d0 + 1.40d0 * t)
+ endif
+ endif
+ return
+end function fint3
+end module fint3_mod
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/fun.f90 b/tests/SetEpsTestCasesFromScratch/WFW/fun.f90
new file mode 100644
index 0000000..b077a2a
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/fun.f90
@@ -0,0 +1,23 @@
+double precision function fun(phi)
+
+! ******************************************************************
+! * *
+! * integrand of the expression of the 1st order term in the *
+! * expansion of the eels integral for a homogeneous target. *
+! * *
+! ******************************************************************
+
+ use param_mod
+
+ implicit none
+
+ double precision, intent(in) :: phi
+
+ double precision :: sinphi
+
+ sinphi = dsin(phi)
+ fun = dsqrt((1.0d0 - elleps + elleps * sinphi**2) * &
+ (1.0d0 - sinpsi * sinphi) * &
+ (1.0d0 + sinpsi * sinphi))
+ return
+end function fun
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/get_commandline_options.f90 b/tests/SetEpsTestCasesFromScratch/WFW/get_commandline_options.f90
new file mode 100644
index 0000000..e9977be
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/get_commandline_options.f90
@@ -0,0 +1,93 @@
+module get_commandline_options_mod
+contains
+subroutine get_commandline_options(eelsin_name, eelsou_name, bosin_name, bosou_name)
+
+! This routine defines the commandline options, parses the commandline and sets the
+! filenames of I/O files.
+!
+! It uses sufr_getopt from libSUFR and has been derived from getopt_long_example.f90
+!
+! KMS
+
+ use sufr_getopt, only: getopt_t, getopt_long, longOption, optArg, getopt_long_help
+
+ implicit none
+
+ character (len = :), allocatable, intent(in out) :: eelsin_name, eelsou_name
+ character (len = :), allocatable, intent(in out) :: bosin_name, bosou_name
+
+ include 'version.inc'
+
+ character :: option
+ integer :: status
+
+ ! Set up the longOpts struct to define the valid options:
+ ! short option, long option, argument (no = 0 / yes = 1), short description
+ type(getopt_t) :: longOpts(8) = &
+ [ &
+ getopt_t('v', 'version', 0, 'Print version'), &
+ getopt_t('V', 'version', 0, 'Print version'), &
+ getopt_t('h', 'help', 0, 'Print options'), &
+ getopt_t('d', 'dir', 1, 'Change I/O directory'), &
+ getopt_t('e', 'eelsin', 1, 'Name of EELS input file (eelsin)'), &
+ getopt_t('f', 'eelsou', 1, 'Name of EELS output file (optional)'), &
+ getopt_t('b', 'bosin', 1, 'Name of BOSON input file (bosin)'), &
+ getopt_t('c', 'bosou', 1, 'Name of BOSON output file (bosou)') &
+ ]
+
+ do ! scan all the command-line parameters
+
+ ! getopt_long() returns a single character" ">","!",".", or the short-option character (e.g. "a" for -a).
+ ! It also sets two 'global' variables through the SUFR_getopt module:
+ ! - longOption: the full option (e.g. "-a" or "--all") including the dashes
+ ! - optArg: the argument following the option (if required and present)
+ option = getopt_long(longOpts)
+
+ ! Do different things depending on the option returned:
+ select case(option)
+ case('d') ! Change I/O directory
+ status = chdir(trim(optArg))
+ if (status /= 0) then
+ write (*,*) 'WARNING: change directory failed!'
+ write (*,*) 'Directory tried: ', trim(optarg)
+ write (*,*) 'Error code (see: man chdir): ', status
+ write (*,*) 'Continuing in the start directory.'
+ write (*,*) ''
+ end if
+ case('e')
+ eelsin_name = optArg
+ case('f')
+ eelsou_name = optArg
+ case('b')
+ bosin_name = optArg
+ case('c')
+ bosou_name = optArg
+ case('v')
+ write (*,*) 'eels-boson version: ' // version
+ stop
+ case('V')
+ write (*,*) 'eels-boson version: ' // version
+ stop
+ case('h')
+ call getopt_long_help(longOpts)
+ stop
+ case('!') ! Unknown option (starting with "-" or "--")
+ write (*,*) 'WARNING: unknown option: ' // trim(optArg)
+ call getopt_long_help(longOpts)
+ stop
+ case('.') ! Parameter is not an option (i.e., it doesn't start with "-" or "--")
+ write (*,*) 'WARNING: parameter without option: ' // trim(optArg)
+ call getopt_long_help(longOpts)
+ stop
+ case default
+ write (*,*) 'WARNING: unknown option: ' // trim(longOption)
+ call getopt_long_help(longOpts)
+ stop
+ case('>') ! Last parameter. Exit case statement
+ exit
+ end select
+ end do
+
+ return
+end subroutine get_commandline_options
+end module get_commandline_options_mod
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/myEels20-seteps.f90 b/tests/SetEpsTestCasesFromScratch/WFW/myEels20-seteps.f90
new file mode 100755
index 0000000..27e82c5
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/myEels20-seteps.f90
@@ -0,0 +1,71 @@
+module seteps_mod
+contains
+!subroutine seteps(nos, osc_size, osc, epsinf, wn, nLayer, eps)
+! Angepasste Version
+subroutine seteps(nLayer, nos, osc, epsinf, wn, name, eps, layers, mode)
+
+ ! ******************************************************************
+ ! * set up long-wavelength dielectric functions of the layers for *
+ ! * the present frequency wn (in cm**-1) *
+ ! ******************************************************************
+
+ implicit none
+
+ integer, intent(in) :: nLayer
+! integer, dimension(nLayer),intent(in) :: nos
+! integer, intent(in) :: osc_size
+! double precision, dimension(3,osc_size),intent(in) :: osc
+ integer, intent(in) :: nos(:)
+ double precision, intent(in) :: osc(:,:)
+ character (len=10), intent(in) :: name(:)
+ integer, intent(in) :: layers
+ character (len=10), intent(in) :: mode
+
+ !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
+ integer j, k, l, m
+ logical debugFirstRun
+
+ common /control/ debugFirstRun
+
+ 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
+ nomi = dcmplx(1.0d0, 0.0d0)
+ deno = dcmplx(1.0d0, 0.0d0)
+ addeps = dcmplx(0.0d0, 0.0d0)
+ wn2 = wn**2
+ 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
+ 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
+ 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)
+
+ 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))
+ end if
+
+ 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
+ enddo
+ debugFirstRun = .false.
+
+! **** log modification start
+ write (99, '(30g15.7)') wn, (eps(j), j = 1, nLayer)
+! **** log modification end
+
+ return
+end subroutine seteps
+end module seteps_mod
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/param.f90 b/tests/SetEpsTestCasesFromScratch/WFW/param.f90
new file mode 100644
index 0000000..a688b3c
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/param.f90
@@ -0,0 +1,5 @@
+module param_mod
+ double precision :: acoef, bcoef, ccoef, elleps, cospsi, sinpsi, tanpsi
+ double precision :: ru, um, dlimf, wn
+ logical :: user, rational
+end module param_mod
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/phint.f90 b/tests/SetEpsTestCasesFromScratch/WFW/phint.f90
new file mode 100644
index 0000000..57f15b5
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/phint.f90
@@ -0,0 +1,74 @@
+double precision function phint(phi, a, u)
+
+! *******************************************************************
+! * *
+! * evaluate the integral from zero to phi of *
+! * *
+! * u 2 *
+! * ( ----------------------------- ) dphi *
+! * 2 2 *
+! * (1 - a * u * cos(phi)) + u *
+! * *
+! * for 0 <= phi <= pi , u >= 0 and a >= 0 *
+! * *
+! * Reference: *
+! * Ph. Lambin, J. P. Vigneron, and A. A. Lucas, *
+! * Phys. Rev. B 32 (1985) 8203-8215. *
+! * *
+! *******************************************************************
+
+ implicit none
+
+ double precision, intent(in) :: phi
+ double precision, intent(in) :: a
+ double precision, intent(in) :: u
+
+ double precision :: ai, ar, bi, br, c, cpr, d, e, esr, pi, qr, ri, rm, root
+ double precision :: rp, rr, s, spr, tm, tp, u2, x, zeta, zetai, zetar, zr
+
+ pi = 3.141592653589793238d0
+ c = dcos(phi)
+ s = dsin(phi)
+ u2 = u**2
+ e = a*u
+ if (u < 1.0d0 .and. e < 1.0d-02 * (1.0d0 + u2)) then
+ zr = 1.0d0 + u2
+ esr = e / zr
+ phint = u2 / zr**2 * ((( (4.0d0 / 3.0d0) * (2.0d0 + c**2) * s * (5.0d0 - 3 * u2) * &
+ esr + (phi + c * s) * (5.0d0 - u2)) * esr + 4 * s) * esr + phi)
+ else
+ rm = dsqrt((1.0d0 - e)**2 + u2)
+ tm = 0.5d0 * datan2(u, 1.0d0 - e)
+ rp = dsqrt((1.0d0 + e)**2 + u2)
+ tp = 0.5d0 * datan2(u, 1.0d0 + e)
+ root = dsqrt(rm * rp)
+ cpr = dcos(tm + tp)
+ spr = dsin(tm + tp)
+ x = 0.0d0 ! ensure initialization
+ if (c >= 0.0d0) then
+ x = s / (1.0d0 + c)
+ elseif (dabs(s) > 1.0d-07) then
+ x = (1.0d0 - c) / s
+ endif
+ if ((c >= 0.0d0) .or. (dabs(s) > 1.0d-07)) then
+ zeta = dsqrt(rm / rp)
+ zetar = -zeta * dsin(tm - tp)
+ zetai = zeta * dcos(tm - tp)
+ br = 0.5d0 * dlog(((zetar + x)**2 + zetai**2) / ((zetar - x)**2 + zetai**2))
+ bi = datan2(zetai, zetar + x) - datan2(zetai, zetar - x)
+ rr = -(br * spr - bi * cpr) / root
+ ri = -(bi * spr + br * cpr) / root
+ d = e * s / ((1.0d0 - e * c)**2 + u2)
+ ar = d * (1.0d0 - e * c) - rr + u * ri
+ ai = -d * u - ri - u * rr
+ else
+ rr = -pi / root * cpr
+ ri = pi / root * spr
+ ar = -rr + u * ri
+ ai = -ri - u * rr
+ endif
+ qr = (ar * (cpr - spr) * (cpr + spr) + 2 * ai * cpr * spr) / (rm * rp)
+ phint = 0.5d0 * (ri / u - qr)
+ endif
+ return
+end function phint
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/qrat.f90 b/tests/SetEpsTestCasesFromScratch/WFW/qrat.f90
new file mode 100644
index 0000000..7bbb966
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/qrat.f90
@@ -0,0 +1,14 @@
+double precision function qrat(x, alpha, beta, c1, c2)
+
+! 1 + x * (beta + c1 * x)
+! qrat = ---------------------------------------------
+! (1 + x * (beta + c2 * x)) * (1 + alpha * x)^2
+
+ implicit none
+
+ double precision, intent(in) :: x, alpha, beta, c1, c2
+
+ qrat = (1.0d0 + x * (beta + c1 * x)) / ((1.0d0 + x * (beta + c2 * x)) * (1.0d0 + alpha * x)**2)
+
+ return
+end function qrat
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/quanc8.f90 b/tests/SetEpsTestCasesFromScratch/WFW/quanc8.f90
new file mode 100644
index 0000000..86ee4f3
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/quanc8.f90
@@ -0,0 +1,240 @@
+module quanc8_mod
+contains
+subroutine quanc8(fun, a, b, abserr, relerr, result, errest, nofun, flag, eps, thick, layers, nper)
+
+! estimate the integral of fun(x) from a to b
+! to a user provided tolerance.
+! an automatic adaptive routine based on
+! the 8-panel newton-cotes rule (g. forsythe et al, 1977, p. 92)
+!
+! input ..
+!
+! fun the name of the integrand function subprogram fun(x).
+! a the lower limit of integration.
+! b the upper limit of integration.(b may be less than a.)
+! relerr a relative error tolerance. (should be non-negative)
+! abserr an absolute error tolerance. (should be non-negative)
+!
+! output ..
+!
+! result an approximation to the integral hopefully satisfying the
+! least stringent of the two error tolerances.
+! errest an estimate of the magnitude of the actual error.
+! nofun the number of function values used in calculation of result.
+! flag a reliability indicator. if flag is zero, then result
+! probably satisfies the error tolerance. if flag is
+! xxx.yyy , then xxx = the number of intervals which have
+! not converged and 0.yyy = the fraction of the interval
+! left to do when the limit on nofun was approached.
+!
+! additional input ..
+!
+! eps epsilon
+! thick thickness
+! layers number of layers
+! nper number of periodic layers
+
+ implicit none
+
+ double precision :: fun
+ double precision, intent(in) :: a
+ double precision, intent(in) :: b
+ double precision, intent(in out) :: abserr
+ double precision, intent(in) :: relerr
+ double precision, intent(out) :: result
+ double precision, intent(out) :: errest
+ integer, intent(out) :: nofun
+ double precision, intent(out) :: flag
+
+ external fun
+
+ double precision, intent(in) :: thick(:)
+ double complex, intent(in) :: eps(:)
+ integer, intent(in) :: layers, nper
+
+ double precision :: w0, w1, w2, w3, w4, area, x0, f0, stone, step, cor11, temp
+ double precision :: qprev, qnow, qdiff, qleft, esterr, tolerr
+ double precision :: qright(31), f(16), x(16), fsave(8, 30), xsave(8, 30)
+ double precision :: dabs, dmax1
+
+ integer :: levmin, levmax, levout, nomax, nofin, lev, nim, i, j
+
+! *** stage 1 *** general initialization
+! set constants.
+
+! write (*,*) 'quanc8:'
+! write (*,*) 'thick: ', size(thick)
+! write (*,*) 'eps: ', size(eps)
+
+ levmin = 1
+ levmax = 30
+ levout = 6
+ nomax = 5000
+ nofin = nomax - 8 * (levmax - levout + 2**(levout + 1))
+
+! trouble when nofun reaches nofin
+
+ w0 = 3956.0d0 / 14175.0d0
+ w1 = 23552.0d0 / 14175.0d0
+ w2 = -3712.0d0 / 14175.0d0
+ w3 = 41984.0d0 / 14175.0d0
+ w4 = -18160.0d0 / 14175.0d0
+
+! initialize running sums to zero.
+
+ flag = 0.0d0
+ result = 0.0d0
+ cor11 = 0.0d0
+ errest = 0.0d0
+ area = 0.0d0
+ nofun = 0
+ if (a == b) return
+
+! *** stage 2 *** initialization for first interval
+
+ lev = 0
+ nim = 1
+ x0 = a
+ x(16) = b
+ qprev = 0.0d0
+ f0 = fun(x0, eps, thick, layers, nper, size(eps))
+ stone = (b - a) / 16
+ x(8) = (x0 + x(16)) / 2
+ x(4) = (x0 + x(8)) / 2
+ x(12) = (x(8) + x(16)) / 2
+ x(2) = (x0 + x(4)) / 2
+ x(6) = (x(4) + x(8)) / 2
+ x(10) = (x(8) + x(12)) / 2
+ x(14) = (x(12) + x(16)) / 2
+!*** !$OMP PARALLEL shared (f, x, eps, thick, layers, nper) private (j)
+!*** !$OMP DO
+ do j = 2, 16, 2
+ f(j) = fun(x(j), eps, thick, layers, nper, size(eps))
+ enddo
+!*** !$OMP END DO NOWAIT
+!*** !$OMP END PARALLEL
+ nofun = 9
+
+ do
+
+! *** stage 3 *** central calculation
+! requires qprev, x0, x2, x4, ..., x16, f0, f2, f4, ..., f16.
+! calculates x1, x3, ...x15, f1, f3, ...f15, qleft, qright, qnow, qdiff, area.
+
+ x(1) = (x0 + x(2)) / 2
+ f(1) = fun(x(1), eps, thick, layers, nper, size(eps))
+ do j = 3, 15, 2
+ x(j) = (x(j - 1) + x(j + 1)) / 2
+ enddo
+!*** !$OMP PARALLEL shared (f, x, eps, thick, layers, nper) private (j)
+!*** !$OMP DO SCHEDULE(auto)
+ do j = 3, 15, 2
+ f(j) = fun(x(j), eps, thick, layers, nper, size(eps))
+ enddo
+!*** !$OMP END DO NOWAIT
+!*** !$OMP END PARALLEL
+ nofun = nofun + 8
+ step = (x(16) - x0) / 16.0d0
+ qleft = (w0 * (f0 + f(8)) + w1 * (f(1) + f(7)) + w2 * (f(2) + f(6)) &
+ + w3 * (f(3) + f(5)) + w4 * f(4)) * step
+ qright(lev + 1) = (w0 * (f(8) + f(16)) + w1 * (f(9) + f(15)) + w2 * (f(10) + f(14)) &
+ + w3 * (f(11) + f(13)) + w4 * f(12)) * step
+ qnow = qleft + qright(lev + 1)
+ qdiff = qnow - qprev
+ area = area + qdiff
+
+! *** stage 4 *** interval convergence test
+
+ esterr = dabs(qdiff) / 1023
+ tolerr = dmax1(abserr, relerr * dabs(area)) * (step / stone)
+
+ if (lev >= levmin) then
+ if (lev >= levmax) then
+! current level is levmax.
+ flag = flag + 1.0d0
+ else
+ if (nofun > nofin) then
+! *** stage 6 *** trouble section
+! number of function values is about to exceed limit.
+ nofin = 2 * nofin
+ levmax = levout
+ flag = flag + (b - x0) / (b - a)
+ else
+ if (esterr > tolerr) then
+! *** stage 5 *** no convergence
+! locate next interval.
+ nim = 2 * nim
+ lev = lev + 1
+! store right hand elements for future use.
+ do i = 1, 8
+ fsave(i, lev) = f(i + 8)
+ xsave(i, lev) = x(i + 8)
+ enddo
+! assemble left hand elements for immediate use.
+ qprev = qleft
+ do i = 1, 8
+ f(18 - 2 * i) = f(9 - i)
+ x(18 - 2 * i) = x(9 - i)
+ enddo
+ cycle
+ endif
+ endif
+ endif
+
+! *** stage 7 *** interval converged
+! add contributions into running sums.
+ result = result + qnow
+ errest = errest + esterr
+ cor11 = cor11 + qdiff / 1023
+! locate next interval.
+ do while (nim /= 2 * (nim / 2))
+ nim = nim / 2
+ lev = lev - 1
+ enddo
+ nim = nim + 1
+
+ if (lev <= 0) exit
+
+! assemble elements required for the next interval.
+ qprev = qright(lev)
+ x0 = x(16)
+ f0 = f(16)
+ do i = 1, 8
+ f(2*i) = fsave(i, lev)
+ x(2*i) = xsave(i, lev)
+ enddo
+ cycle
+ else
+! *** stage 5 *** no convergence
+! locate next interval.
+ nim = 2 * nim
+ lev = lev + 1
+! store right hand elements for future use.
+ do i = 1, 8
+ fsave(i, lev) = f(i + 8)
+ xsave(i, lev) = x(i + 8)
+ enddo
+! assemble left hand elements for immediate use.
+ qprev = qleft
+ do i = 1, 8
+ f(18 - 2 * i) = f(9 - i)
+ x(18 - 2 * i) = x(9 - i)
+ enddo
+ endif
+
+ enddo
+
+ ! *** stage 8 *** finalize and return
+ result = result + cor11
+
+! make sure errest not less than roundoff level.
+ if (errest /= 0.0d0) then
+ temp = dabs(result) + errest
+ do while (temp == dabs(result))
+ errest = 2 * errest
+ temp = dabs(result) + errest
+ enddo
+ endif
+ return
+end subroutine quanc8
+end module quanc8_mod
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/queels.f90 b/tests/SetEpsTestCasesFromScratch/WFW/queels.f90
new file mode 100644
index 0000000..d2128df
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/queels.f90
@@ -0,0 +1,92 @@
+module queels_mod
+contains
+subroutine queels(x, f, aerr, rerr, facru, eps, thick, layers, nper)
+
+! ******************************************************************
+! * *
+! * perform q-space integration for computing the eels spectrum of *
+! * a isotropic target using polar coordinates. *
+! * *
+! * x is the dimensionless energy loss hbar*omega/(2*e0*phia) *
+! * aerr and rerr are the desired absolute and relative accuracies *
+! * facru*x is the units of wavevectors omega/v_perpendicular *
+! * f is the q-integral multiplied by (2/pi)**2 *
+! * *
+! * eps: epsilon *
+! * thick: thickness *
+! * layers: number of layers *
+! * nper: number of periodic layers *
+! * *
+! ******************************************************************
+
+ use quanc8_mod
+ use fint1_mod
+ use fint2_mod
+ use fint3_mod
+ use param_mod
+
+ implicit none
+
+ double precision, intent(in) :: x
+ double precision, intent(out) :: f
+ double precision, intent(in out) :: aerr
+ double precision, intent(in out) :: rerr
+ double precision, intent(in) :: facru
+ double complex, intent(in) :: eps(:)
+ double precision, intent(in) :: thick(:)
+ integer, intent(in) :: layers, nper
+
+ double precision :: error, flag
+ double precision :: u1, u2, ut, y
+ integer :: ie, nofu
+ dimension error(3), flag(3)
+
+! write (*,*) 'queels:'
+! write (*,*) 'eps: ', size(eps)
+! write (*,*) 'thick: ', size(thick)
+
+ f = 0.0d0
+ if (x <= 0.0d0) then
+ return
+ endif
+ ru = facru * x
+ ccoef = cospsi**2 / x
+ ut = ccoef - bcoef
+ u1 = dabs(ut)
+ u2 = ccoef + bcoef
+ if (ut > 0.0d0) then
+ call quanc8(fint1, 0.0d0, u1, aerr, rerr, y, error(1), nofu, flag(1), eps, thick, layers, nper)
+ f = y
+ else
+ flag(1) = 0.0d0
+ endif
+ if (u2 > u1) then
+ call quanc8(fint2, u1, u2, aerr, rerr, y, error(2), nofu, flag(2), eps, thick, layers, nper)
+ f = f + y
+ else
+ flag(2) = 0.0d0
+ endif
+ if (dabs(acoef) > x * (1.0d0 - elleps) * bcoef) then
+ um = dsqrt(ccoef / x / (1.0d0 - elleps) + bcoef**2 / acoef)
+ if (um > u2) then
+ call quanc8(fint3, u2, um, aerr, rerr, y, error(3), nofu, flag(3), eps, thick, layers, nper)
+ f = f + y
+ endif
+ if (um < u1) then
+ call quanc8(fint3, um, u1, aerr, rerr, y, error(3), nofu, flag(3), eps, thick, layers, nper)
+ f = f - y
+ endif
+ else
+ flag(3) = 0.0d0
+ endif
+ do ie = 1, 3
+ if (flag(ie) == 0.0d0) cycle
+ write(*,*) ' +++ flag(', ie, ') =', flag(ie), ', error =', error(ie), ' +++'
+ if (flag(ie) - aint(flag(ie)) > 0.5d-02) then
+ stop '*** execution aborted ***'
+ endif
+ enddo
+ f = (2 / 3.141592653589793238d0)**2 * f
+ return
+end subroutine queels
+end module queels_mod
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/surlos.f90 b/tests/SetEpsTestCasesFromScratch/WFW/surlos.f90
new file mode 100644
index 0000000..66552e9
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/surlos.f90
@@ -0,0 +1,174 @@
+module surlos_mod
+contains
+
+logical function zero(z)
+ double complex, intent(in) :: z
+ zero = (dble(z) == 0.0d0) .and. (dimag(z) == 0.0d0)
+end function zero
+
+double precision function surlos(dk, eps, thick, layers, nper)
+
+! ******************************************************************
+! * *
+! * eels surface loss function for an arbitrary multilayered target*
+! * *
+! * dk: *
+! * eps: epsilon *
+! * thick: thickness *
+! * layers: number of layers *
+! * nper: number of periodic layers *
+! * *
+! ******************************************************************
+
+ implicit none
+
+ double precision, intent(in) :: dk
+ double complex, intent(in) :: eps(:)
+ double precision, intent(in) :: thick(:)
+ integer, intent(in) :: layers, nper
+
+ integer :: lmax
+ logical :: static, skip
+ integer :: lstart, n
+ double precision, allocatable :: arg(:)
+ double precision :: argmin, argmax, cn, cnm1, epsmac, sn, snm1, tn
+ double complex :: a, b, csi, pnm2, pnm1, pn, pp, qnm2, qnm1, qn, qp
+
+ epsmac = epsilon(1.0d0)
+ argmin = dsqrt(2 * epsmac)
+ epsmac = epsmac / 2
+ argmax = 0.5d0 * dlog(2 / epsmac)
+
+! write (*,*) 'surlos:'
+! write (*,*) 'thick: ', size(thick)
+! write (*,*) 'eps: ', size(eps)
+
+ lmax = size(eps)
+ allocate (arg(lmax))
+ lstart = layers - nper + 1
+ static = .true.
+ skip = .false.
+
+ do n = 1, layers
+ arg(n) = dk * thick(n)
+ if (arg(n) > argmax .or. zero(eps(n))) then
+ csi = eps(n)
+ skip = .true.
+ exit
+ endif
+ static = .not. (n >= lstart .and. arg(n) > argmin)
+ enddo
+
+ if (.not. skip) then
+! *** periodic continued fraction, period = nper
+
+ do ! Do loop is only for the option to skip out of it.
+ if (nper <= 1) then
+ csi = eps(layers)
+ else
+ if (static) then
+ pn = 0.0d0
+ qn = 0.0d0
+ do n = lstart, layers
+ pn = pn + thick(n) * eps(n)
+ qn = qn + thick(n) / eps(n)
+ enddo
+ if (zero(qn)) then
+ n = lstart
+ if (n <= 1) then
+ surlos = 0.0d0
+ return
+ endif
+ n = n - 1
+ csi = eps(n) / dtanh(arg(n))
+ exit
+ endif ! zero(qn)
+ csi = cdsqrt(pn / qn)
+ if ((dimag(csi) < 0.0d0) .and. (dble(qn) < 0.0d0)) then
+ csi = -csi
+ endif
+ else ! static
+ cn = dcosh(arg(lstart))
+ sn = dsinh(arg(lstart))
+ pnm1 = 1.0d0
+ pn = cn
+ pp = eps(lstart) * sn
+ qnm1 = 0.0d0
+ qn = sn / eps(lstart)
+ qp = pn
+ do n = lstart + 1, layers
+ cnm1 = cn
+ snm1 = sn
+ cn = dcosh(arg(n))
+ sn = dsinh(arg(n))
+ a = eps(n) * sn
+ pp = cn * pp + a * pn
+ qp = cn * qp + a * qn
+ b = (eps(n - 1) / eps(n)) * (sn / snm1)
+ a = cnm1 * b + cn
+ pnm2 = pnm1
+ pnm1 = pn
+ qnm2 = qnm1
+ qnm1 = qn
+ pn = a * pnm1 - b * pnm2
+ qn = a * qnm1 - b * qnm2
+ enddo
+ if (zero(qn)) then
+ a = qp - pn
+ if (zero(a)) then
+ n = lstart
+ if (n <= 1) then
+ surlos = 0.0d0
+ return
+ endif
+ n = n - 1
+ csi = eps(n) / dtanh(arg(n))
+ exit
+ endif
+ csi = pp / a
+ else
+ a = 0.5d0 * (pn - qp) / qn
+ b = cdsqrt(a**2 + pp / qn)
+ pn = a - pn / qn
+ if (cdabs(pn + b) > cdabs(pn - b)) then
+ b = -b
+ endif
+ csi = a + b
+ endif ! zero(qn)
+ endif ! static
+! *** small-dk limit of the periodic tail
+
+ endif ! nper <= 1
+
+ n = lstart
+
+ exit
+ enddo
+ endif ! .not. skip
+
+! *** backward algorithm
+
+ do
+ n = n - 1
+ if (n <= 0) then
+ a = csi + 1.0d0
+ if (zero(a)) then
+ surlos = 2 / epsmac
+ else
+ surlos = dimag(-2 / a)
+ endif
+ return
+ endif ! n <= 0
+
+ if (arg(n) /= 0.0d0) then
+ tn = dtanh(arg(n))
+ b = eps(n) + csi * tn
+ if (zero(b)) then
+ surlos = 0.0d0
+ return
+ endif
+ csi = eps(n) * (csi + tn * eps(n)) / b
+ endif
+ enddo
+end function surlos
+end module surlos_mod
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/usurlo.f90 b/tests/SetEpsTestCasesFromScratch/WFW/usurlo.f90
new file mode 100644
index 0000000..222946c
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/usurlo.f90
@@ -0,0 +1,23 @@
+double precision function usurlo(dq, wn)
+
+! ******************************************************************
+! * *
+! * user-supplied dielectric surface loss function aimag(g(dq, wn)) *
+! * input arguments : *
+! * dq : modulus of the two-dimensional surface wave vector *
+! * (angstroem**-1) *
+! * wn : frequency (cm**-1) *
+! * *
+! ******************************************************************
+
+ implicit none
+
+ double precision, intent(in out) :: dq
+ double precision, intent(in out) :: wn
+
+ if ((wn .GT. 0) .AND. (dq .GT. 0)) then
+ write(*,*) 'hello, here is the user loss function'
+ endif
+ usurlo = 1.0d0
+ return
+end function usurlo
diff --git a/tests/SetEpsTestCasesFromScratch/WFW/version.inc b/tests/SetEpsTestCasesFromScratch/WFW/version.inc
new file mode 100644
index 0000000..453b451
--- /dev/null
+++ b/tests/SetEpsTestCasesFromScratch/WFW/version.inc
@@ -0,0 +1,2 @@
+! version of eels-boson
+ character (len = *), parameter :: version = '1.0.0'
--
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