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Commit 24cf2a45 authored by kamischi's avatar kamischi
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The Makefile should go to master and others.
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source/f90/Makefile
+ 11
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.SUFFIXES: .c .f .f90 .F90 .for .FOR .ftn .FTN .o
.SUFFIXES: .c .f90 .F90 .o
# the fortran compiler
# fortran compiler
FC = gfortran
# the options for the fortran compiler
# FFLAGS = -fbounds-check
# fortran compiler options
# FFLAGS = -O3 -ff2c -gw
FFLAGS = -g -gdwarf-2 -fbounds-check -fcheck=all -fdiagnostics-color=auto
FFLAGS = -g -gdwarf-2 -fbounds-check -fcheck=all
# gfortran version 4.8 does not know -fdiagnostics-color
# safeguard for major version >= 5
GFORTAN_VERSION_GT_5 := $(shell echo `gcc -dumpversion | cut -f1 -d. ` \>= 5 | bc)
ifeq "$(GFORTAN_VERSION_GT_5)" "1"
FFLAGS += -fdiagnostics-color=auto
endif
# Stuff for the python modules
# Python3 and its numpy must be installed.
PYTHON3 = python3
# the implicit rule for compiling for files
# %.o: %.for ; $(FC) $(FFLAGS) -c -o $@ $<
# implicit rules for compiling fortran files
%.o: %.f90 ; $(FC) $(FFLAGS) -c $<
%_mod.mod: %.f90 ; $(FC) $(FFLAGS) -c $<
......
source/f90/bosin 0 → 100644
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300.0 t
25.0 width
0.5 gauss
0.3 asym
-500.0 emin
1200.0 emax
source/f90/boson.f90.gcov 0 → 100644
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− 0
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-: 0:Source:boson.f90
-: 0:Graph:bosonf90-boson.gcno
-: 0:Data:bosonf90-boson.gcda
-: 0:Runs:6
6*: 1:program boson
-: 2:
-: 3:! *******************************************************************
-: 4:! * *
-: 5:! * perform the quantum-mechanical complement to the classical step *
-: 6:! * of the dielectric theory of eels in specular geometry using a *
-: 7:! * suitable thermodynamical average of the quantized surface *
-: 8:! * harmonic oscillators *
-: 9:! * *
-: 10:! *******************************************************************
-: 11:
-: 12: implicit none
-: 13:
-: 14: integer, parameter :: mmax=14, nmax=2**mmax
-: 15: double precision :: asym, emax, emin, gauss, t, width, wmin, wmax, y
-: 16: double precision :: p2(nmax)
-: 17: integer :: i, np, ioStatus
-: 18: character (len = 72) :: comment(2)
6: 19: double precision, allocatable :: xout(:), yout(:)
-: 20: integer :: nout
-: 21:
-: 22:! *** read input parameters
-: 23:
6: 24: call change_working_dir()
6: 25: open(unit = 13, file = 'bosin')
-: 26:! target temperature (Kelvin)
6: 27: read(13, *) t
-: 28:! width of the instrumental response (cm**-1)
2: 29: read(13, *) width
-: 30:! fraction of gaussian for the instrumental response
2: 31: read(13, *) gauss
-: 32:! asymmetry of the instrumental response
2: 33: read(13, *) asym
-: 34:! lower and upper energy losses for this computation (cm**-1)
2: 35: read(13, *) emin
2: 36: read(13, *) emax
2: 37: close(unit=13)
-: 38:
2: 39: write(*,*) 'program boson (September 2020)'
2: 40: write(*,'(a, f6.1, a, f7.2, a)') ' t =', t, ' K, width =', width, ' cm**-1'
2: 41: write(*,'(a, f5.2, a, f5.2)') ' gauss =', gauss, ', asym =', asym
2: 42: write(*,'(a, g11.4, a, g11.4, a)') ' energy losses from', emin, ' to', emax, ' cm**-1'
-: 43:
-: 44:! *** read the table of values of the classical loss spectrum
-: 45:
2: 46: open(unit = 12, file = 'eelsou')
2: 47: read(12, '(a48)') comment(1)
1: 48: read(12, '(a72)') comment(2)
1: 49: np = 0
326: 50: do
327: 51: read(12, *, IOSTAT = ioStatus) wmax, y
327: 52: if (ioStatus /= 0) exit
326*: 53: if (wmax < 0.0d0) cycle
326: 54: np = np + 1
326*: 55: p2(np) = y
326: 56: if (np == 1) wmin = wmax
326: 57: if (np < nmax) cycle
-: 58: enddo
1: 59: close(unit = 12)
-: 60:
1*: 61: if (np <= 0) stop '*** no input values for pcl ***'
-: 62:
1: 63: write(*,*) comment(2)
1: 64: write(*,'(a, i6, a, g15.7, a, g15.7)') ' read', np, ' values of pcl from', wmin, ' to', wmax
-: 65:
-: 66:! length calculation for xout, yout.
-: 67:!
1: 68: nout = 2**14
1*: 69: allocate (xout(nout))
1*: 70: allocate (yout(nout))
-: 71:
1*: 72: call doboson(t, width, gauss, asym, emin, emax, wmin, wmax, np, p2, xout, yout, nout)
-: 73:
1: 74: open(unit = 14, file = 'bosou')
1: 75: write(14, '(a, a, f6.1, a, f5.2)') comment(1), 'T =', t, ' GAUSS =', gauss
1: 76: write(14, *) comment(2)
852*: 77: do i = 1, nout
852*: 78: write(14, '(2e15.7)') xout(i), yout(i)
-: 79: end do
1: 80: close(unit = 14)
1: 81: write(*,*) nout, ' values written on disk'
-: 82:
1*: 83: deallocate (xout, yout)
1: 84: stop
7*: 85:end program boson
source/f90/bosonf90-boson.gcda 0 → 100644
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source/f90/bosonf90-boson.gcno 0 → 100644
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source/f90/bosou 0 → 100644
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source/f90/eelsou 0 → 100644
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e0 = 4.00 theta = 60.0 phia = 1.80 phib = 1.80
WFW: MnO layer on metal
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