From df689191e300c4f05c4d341fb63f4b5a4fff10a2 Mon Sep 17 00:00:00 2001 From: Karl-Michael Schindler <karl-michael.schindler@web.de> Date: Fri, 30 Aug 2024 11:39:27 +0200 Subject: [PATCH] Add run with original code from Lambin --- .gitignore | 5 +- tests/seteps/Makefile | 21 +++++--- tests/seteps/seteps-original.for | 39 +++++++++++++++ tests/seteps/setepsdriver-original.f90 | 68 ++++++++++++++++++++++++++ 4 files changed, 124 insertions(+), 9 deletions(-) create mode 100644 tests/seteps/seteps-original.for create mode 100644 tests/seteps/setepsdriver-original.f90 diff --git a/.gitignore b/.gitignore index 3789ce1..57b3dca 100644 --- a/.gitignore +++ b/.gitignore @@ -20,8 +20,9 @@ tests/oxlog/bosonf90 tests/oxlog/bosou tests/oxlog/eelsou tests/setepslog/eelsf90 -tests/seteps/build-f90 +tests/seteps/build-original tests/seteps/build-f77 -tests/seteps/build-WFW +tests/seteps/build-f90 tests/seteps/build-f90-new +tests/seteps/build-WFW tests/SetEpsTestCasesFromScratch/*/eels diff --git a/tests/seteps/Makefile b/tests/seteps/Makefile index d461c7e..b0e0dce 100644 --- a/tests/seteps/Makefile +++ b/tests/seteps/Makefile @@ -12,9 +12,8 @@ ifeq "$(GFORTAN_VERSION_GE_5)" "1" FFLAGS += -fdiagnostics-color=auto endif -all: build-f77/setepsdriver build-f90/setepsdriver build-f90-new/setepsdriver-1 build-f90-new/setepsdriver-2 build-WFW/setepsdriver +all: build-original/setepsdriver build-f77/setepsdriver build-f90/setepsdriver build-f90-new/setepsdriver-1 build-f90-new/setepsdriver-2 build-WFW/setepsdriver -# implicit rules for compiling fortran files build-f77/seteps.o: ../../source/split-f77/seteps.f $(FC) $(FFLAGS) -Wno-conversion -Wno-compare-reals -c -o $@ $< @@ -40,6 +39,9 @@ build-WFW/seteps.o: $(wildcard ../../source/WFW\\ seteps/myEels20-seteps.f build-WFW/seteps_mod.mod: $(wildcard ../../source/WFW\\ seteps/myEels20-seteps.f90) $(FC) $(FFLAGS) -c -Jbuild-WFW -o build-WFW/seteps.o '$(MYEELS20_SETEPS)' +build-original/setepsdriver: setepsdriver-original.f90 seteps-original.for + $(FC) $(FFLAGS) -o $@ setepsdriver-original.f90 seteps-original.for + build-f77/setepsdriver: setepsdriver-f77.f90 build-f77/seteps.o $(FC) $(FFLAGS) -o $@ $^ @@ -55,9 +57,13 @@ build-f90-new/setepsdriver-2: setepsdriver-f90-new-2.f90 build-f90-new/seteps.o build-WFW/setepsdriver: setepsdriver-WFW.f90 build-WFW/seteps.o build-WFW/seteps_mod.mod $(FC) $(FFLAGS) -Jbuild-WFW -o $@ $< build-WFW/seteps.o -test: build-f90/setepsdriver build-f90-new/setepsdriver-1 build-f90-new/setepsdriver-2 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 \ +test: build-original/setepsdriver build-f90/setepsdriver build-f90-new/setepsdriver-1 build-f90-new/setepsdriver-2 build-f77/setepsdriver build-WFW/setepsdriver + 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-original/eelsin ; \ + build-original/setepsdriver ; \ + mv build-original/epsout results-original/epsout$$NUMBER ; \ + rm build-original/eelsin ; \ cp ../../tests/inputFiles/eelsin$$NUMBER build-f77/eelsin ; \ build-f77/setepsdriver ; \ mv build-f77/epsout results-f77/epsout$$NUMBER ; \ @@ -68,7 +74,7 @@ test: build-f90/setepsdriver build-f90-new/setepsdriver-1 build-f90-new/setepsdr rm build-f90/eelsin ; \ cp ../../tests/inputFiles/eelsin$$NUMBER build-f90-new/eelsin ; \ build-f90-new/setepsdriver-1 ; \ - mv build-f90-new/epsout results-f90/epsout$$NUMBER ; \ + mv build-f90-new/epsout results-f90-new-1/epsout$$NUMBER ; \ rm build-f90-new/eelsin ; \ cp ../../tests/inputFiles/eelsin$$NUMBER build-WFW/eelsin ; \ build-WFW/setepsdriver ; \ @@ -79,7 +85,7 @@ test: build-f90/setepsdriver build-f90-new/setepsdriver-1 build-f90-new/setepsdr echo " eels input file number: "$$NUMBER ; \ cp ../../tests/seteps/setepsIn/setepsIn$$NUMBER.txt build-f90-new/setepsIn.txt ; \ build-f90-new/setepsdriver-2 ; \ - mv build-f90-new/epsout results-f90-new/epsout$$NUMBER ; \ + mv build-f90-new/epsout results-f90-new-2/epsout$$NUMBER ; \ rm build-f90-new/setepsIn.txt ; \ done @@ -94,7 +100,8 @@ cleanbuild: cleanresults: rm -rf results-f77/* rm -rf results-f90/* - rm -rf results-f90-new/* + rm -rf results-f90-new-1/* + rm -rf results-f90-new-2/* rm -rf results-WFW/* .PHONY: all test clean diff --git a/tests/seteps/seteps-original.for b/tests/seteps/seteps-original.for new file mode 100644 index 0000000..2d21c31 --- /dev/null +++ b/tests/seteps/seteps-original.for @@ -0,0 +1,39 @@ +C subroutine seteps from original Lambin code with minimal changes. +C All changes are in lowercase. KMS-2024 + + SUBROUTINE SETEPS(NEPS,NOS,OSC,EPSINF,WN) +C ****************************************************************** +C * * +C * SET UP LONG-WAVELENGTH DIELECTRIC FUNCTIONS OF THE LAYERS FOR * +C * THE PRESENT FREQUENCY WN (IN CM**-1) * +C * * +C ****************************************************************** + implicit none + integer lmax, neps, nos, nper, layers, j, k, l + PARAMETER(LMAX=100) + DOUBLE PRECISION ARGMIN,ARGMAX,EPSINF,EPSMAC,OSC,THICK,WN,X + double COMPLEX DENO,EPS + DIMENSION NOS(NEPS),OSC(3,lmax),EPSINF(NEPS) + COMMON/MULAYR/EPS(LMAX),THICK(LMAX),ARGMIN,ARGMAX,EPSMAC, + , LAYERS,NPER + J = 0 + DO 2 L=1,NEPS + EPS(L) = EPSINF(L) + DO 1 K=1,NOS(L) + J = J+1 + X = WN/OSC(1,J) +C DENO = X*CMPLX(X,OSC(3,J)) + DENO = X*dcmplx(X,OSC(3,J)) + IF(OSC(2,J).GE.0.0D0) DENO = 1.0-DENO +C IF(ABS(DENO).EQ.0.0) DENO = EPSMAC + if (abs(deno) .lt. epsmac) deno = epsmac + EPS(L) = EPS(L)+OSC(2,J)/DENO + 1 CONTINUE + 2 CONTINUE + IF(NEPS.EQ.LAYERS+1) THEN +C THE SUBSTRATE IS A ANISOTROPIC UNIAXIAL MATERIAL + EPS(LAYERS) = SQRT(EPS(LAYERS)*EPS(LAYERS+1)) + IF(IMAG(EPS(LAYERS)).LT.0.0) EPS(LAYERS) = -EPS(LAYERS) + ENDIF + RETURN + END diff --git a/tests/seteps/setepsdriver-original.f90 b/tests/seteps/setepsdriver-original.f90 new file mode 100644 index 0000000..32f7ca1 --- /dev/null +++ b/tests/seteps/setepsdriver-original.f90 @@ -0,0 +1,68 @@ +program setepsdriver + + implicit none + + double precision :: wmin, wmax, dw, wn + + integer :: jos, layers, neps, nper + character (len = 10) :: name + character (len = 10) mode + + integer :: i, j, k, l, noPoints + + integer :: lmax, jmax + parameter (lmax = 100, jmax = 300) + double complex :: eps(lmax) + double precision :: argmin, argmax, epsmac, thick(lmax) + double precision :: osc(3,jmax), epsinf(lmax) + integer :: nos(lmax) + + common / mulayr / eps, thick, argmin, argmax, epsmac, layers, nper + + write(*,*) 'setepsdriver-original start' + + epsmac = epsilon(1.0d0) + + open(unit = 11, file = 'build-original/eelsin') + read(11, *) + read(11, *) + read(11, *) + read(11, *) + read(11, *) wmin + read(11, *) wmax + read(11, *) dw + read(11, *) + read(11, *) + read(11, *) layers, nper, mode + neps = layers + if (nper == -1) then + neps = layers + 1 + nper = 1 + endif + jos = 0 + do l = 1, neps + if (l <= layers) then + read(11, *) name + endif + read(11, *) epsinf(l), nos(l) + if (nos(l) > 0) then + do j = 1, nos(l) + jos = jos + 1 + read(11, *) (osc(k, jos), k = 1, 3) + enddo + endif + enddo + close (unit = 11) + + noPoints = 1 + int((wmax - wmin) / dw) + wn = wmin + + open(unit = 12, file = 'build-original/epsout') + do i = 0, noPoints + call seteps(neps, nos, osc, epsinf, wn) + write (12, '(30g15.7)') wn, (eps(j), j = 1, neps) + wn = wn + dw + end do + close (unit = 12) + +end program setepsdriver -- GitLab