From d3b9b5f114cfad57831140137e007776ba2646ac Mon Sep 17 00:00:00 2001
From: kamischi <karl-michael.schindler@web.de>
Date: Wed, 31 May 2023 08:50:29 +0200
Subject: [PATCH] First try

---
 source/f90/README                           |   9 +-
 source/f90/eels-boson-profile               | Bin 0 -> 160143 bytes
 source/f90/eels-boson-profile.f90           | 128 ++++++++++++++++++++
 source/f90/eels-boson.f90                   |   6 +-
 source/f90/gprof/Makefile                   |  54 ++++-----
 source/f90/gprof/gmon.out                   | Bin 0 -> 51852 bytes
 tests/von Florian/Kommentar von Florian.txt |   8 +-
 7 files changed, 171 insertions(+), 34 deletions(-)
 create mode 100755 source/f90/eels-boson-profile
 create mode 100644 source/f90/eels-boson-profile.f90
 create mode 100644 source/f90/gprof/gmon.out

diff --git a/source/f90/README b/source/f90/README
index ccf36d5..52ef6fd 100644
--- a/source/f90/README
+++ b/source/f90/README
@@ -38,8 +38,9 @@ bosin:
 -500.0      emin
 1200.0      emax
 
-eels and eels-boson can also take the Kurosawa formula.  This requires the
-keyword 'kurosawa' in the line of the layers and periodicity and then two
-lines of parameters for each oscillator. We need a nice example for this.
+eels and eels-boson can also take the Kurosawa formula. This requires the
+keyword 'kurosawa' as a third parameter in the line of the number of layers
+and periodicity and then two lines of parameters for each oscillator. We
+need a nice example for this.
 
-K.-M. Sch.
\ No newline at end of file
+K.-M. Sch.
diff --git a/source/f90/eels-boson-profile b/source/f90/eels-boson-profile
new file mode 100755
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HcmV?d00001

diff --git a/source/f90/eels-boson-profile.f90 b/source/f90/eels-boson-profile.f90
new file mode 100644
index 0000000..516c51b
--- /dev/null
+++ b/source/f90/eels-boson-profile.f90
@@ -0,0 +1,128 @@
+program eels_boson
+
+! ******************************************************************
+! *                                                                *
+! * Does the calculation for one fixed example for profiling       *
+! * It does not do any file IO                                     *
+! *                                                                *
+! ******************************************************************
+
+  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 :: xout(:), yout(:)
+  integer :: nout
+
+  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(:, :)
+
+  double precision :: asym, emax, emin, gauss, t, width
+  integer :: ioStatus
+
+! *** set spectrometer parameters
+
+! impact energy (ev)
+  e0 = 4.0
+! incidence angle (%)
+  theta = 60.0
+! angular apertures of the elliptic detector (%)
+  phia = 1.8
+  phib = 1.8
+! energy-loss interval and step size (cm**-1)
+  wmin =  50.0
+  wmax = 700.0
+  dw =     2.0
+! comment lines
+  comment(1) = 'WFW: MnO layer on metal'
+  comment(1) = ''
+
+! *** set target specifications
+
+  layers = 2
+  nper = 1
+  mode = ''
+  user = layers == 0
+  if (.not. user) then
+    neps = layers
+    if (nper == -1) then
+      neps = layers + 1
+      nper = 1
+    endif
+    jos = 0
+    allocate (name(neps), thick(neps), epsinf(neps), nos(neps), osc(3,neps))
+    name(1)   = 'MnO'
+    thick(1)  = 994.0
+    epsinf(1) = 4.95
+    nos(1)    = 1
+
+    osc(1, 1) = 269.0
+    osc(2, 1) =  16.0
+    osc(3, 1) =   5.0E-02
+    
+    name(2)   = 'Platinum'
+    thick(2)  = 1000.00
+    epsinf(2) = 8.90
+    nos(2)    = 1
+    
+    osc(1, 2) = 160000.0
+    osc(2, 2) = -1
+    osc(3, 2) =  12.0E-02 
+    
+    contrl = ''
+  endif
+
+  nw = 1 + int((wmax - wmin) / dw)
+  allocate (wn_array(nw), f(nw))
+
+  do i = 1, 100
+  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, f, size(wn_array))
+  enddo
+  
+! target temperature (Kelvin)
+  t = 300.0
+! width of the instrumental response (cm**-1)
+  width = 25.0
+! fraction of gaussian for the instrumental response
+  gauss = 0.5
+! asymmetry of the instrumental response
+  asym = 0.3
+! lower and upper energy losses for this computation (cm**-1)
+  emin = -500.0
+  emax = 1200.0
+
+! length calculation for xout, yout.
+! not done yet.
+  nout = 2**14
+  allocate (xout(nout))
+  allocate (yout(nout))
+
+  do i = 1, 100
+  call doboson(t, width, gauss, asym, emin, emax, &
+               wmin, wmax, nw, f, xout, yout, nout)
+  enddo
+
+  deallocate (xout, yout)
+
+  stop 'Successful end!'
+
+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)
+end program eels_boson
diff --git a/source/f90/eels-boson.f90 b/source/f90/eels-boson.f90
index ba9b6c0..33a17e1 100644
--- a/source/f90/eels-boson.f90
+++ b/source/f90/eels-boson.f90
@@ -132,10 +132,12 @@ program eels_boson
   nw = 1 + int((wmax - wmin) / dw)
   allocate (wn_array(nw), f(nw))
 
+  do i = 1, 1000
   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, f, size(wn_array))
-
+  enddo
+  
   open(unit = 13, file = 'bosin')
 ! target temperature (Kelvin)
   read(13, *) t
@@ -163,8 +165,10 @@ program eels_boson
   allocate (xout(nout))
   allocate (yout(nout))
 
+  do i = 1, 1000
   call doboson(t, width, gauss, asym, emin, emax, &
                wmin, wmax, nw, f, xout, yout, nout)
+  enddo
 
   open(unit = 14, file = 'bosou')
   write(14, '(a, a, f6.1, a, f5.2)') comment(1), 'T =', t, ' GAUSS =', gauss
diff --git a/source/f90/gprof/Makefile b/source/f90/gprof/Makefile
index 62033e5..1834c5b 100644
--- a/source/f90/gprof/Makefile
+++ b/source/f90/gprof/Makefile
@@ -47,33 +47,33 @@ profile: boson eels eels-boson
 	./eelsf90
 	./bosonf90
 	./eels-boson
-	
-	 change_working_dir
-
-	gprof bosonf90-boson
-	gprof doboson
-	gprof sicot
-	gprof sintr
-	gprof rcffi
-	gprof respon
-
-	gprof eelsf90-eels
-	gprof doeels
-	gprof fint1
-	gprof fint2
-	gprof fint3
-	gprof fun
-	gprof o1
-	gprof o2
-	gprof phint
-	gprof qrat
-	gprof quanc8
-	gprof queels
-	gprof seteps
-	gprof surlos
-	gprof usurlo
-
-	gprof eels-boson-eels-boson
+
+	gprof change_working_dir.o
+
+	gprof bosonf90
+	gprof doboson.o
+	gprof sicot.o
+	gprof sintr.o
+	gprof rcffi.o
+	gprof respon.o
+
+	gprof eelsf90
+	gprof doeels.o
+	gprof fint1.o
+	gprof fint2.o
+	gprof fint3.o
+	gprof fun.o
+	gprof o1.o
+	gprof o2.o
+	gprof phint.o
+	gprof qrat.o
+	gprof quanc8.o
+	gprof queels.o
+	gprof seteps.o
+	gprof surlos.o
+	gprof usurlo.o
+
+	gprof eels-boson
 
 clean:
 	rm -f *.o
diff --git a/source/f90/gprof/gmon.out b/source/f90/gprof/gmon.out
new file mode 100644
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diff --git a/tests/von Florian/Kommentar von Florian.txt b/tests/von Florian/Kommentar von Florian.txt
index 185e9df..1150a85 100644
--- a/tests/von Florian/Kommentar von Florian.txt	
+++ b/tests/von Florian/Kommentar von Florian.txt	
@@ -1,8 +1,12 @@
 Hallo Micha,
 
-anbei 2 Input Files EELSIN, BOSIN, welche das EELS Spektrum für einen NiO Einkristall erstellen (BOSOU).
+anbei 2 Input Files EELSIN, BOSIN, welche das EELS Spektrum für einen NiO
+Einkristall erstellen (BOSOU).
 
-In Untitled-2 sind zwei Formel: Die erste ist das Erweiterte Modell um die Dielektrische Funktion zu rechnen. Die zweite Formel ist für metallische Substrate, wenn man dünne Filme rechnen will. Die Parameter Sets für die dielektrische Funktion von STO und Ag als Substrat sind dort auch noch.
+In Untitled-2 sind zwei Formel: Die erste ist das Erweiterte Modell um die
+Dielektrische Funktion zu rechnen. Die zweite Formel ist für metallische
+Substrate, wenn man dünne Filme rechnen will. Die Parameter Sets für die
+dielektrische Funktion von STO und Ag als Substrat sind dort auch noch.
 
 Grüße
 
-- 
GitLab