From fa020124217b5adaeb274879786888651383dc4c Mon Sep 17 00:00:00 2001 From: kamischi <karl-michael.schindler@web.de> Date: Fri, 20 Jan 2023 14:21:03 +0100 Subject: [PATCH] cleanup --- .gitignore | 2 + source/f90/boson.f90.gcov | 89 ---- source/f90/bosou | 853 -------------------------------------- source/f90/eelsou | 328 --------------- 4 files changed, 2 insertions(+), 1270 deletions(-) delete mode 100644 source/f90/boson.f90.gcov delete mode 100644 source/f90/bosou delete mode 100644 source/f90/eelsou diff --git a/.gitignore b/.gitignore index 6b161bb..98944d7 100644 --- a/.gitignore +++ b/.gitignore @@ -2,3 +2,5 @@ .DS_Store *.gcno *.gcda +source/f90/bosou +source/f90/eelsou diff --git a/source/f90/boson.f90.gcov b/source/f90/boson.f90.gcov deleted file mode 100644 index f76927d..0000000 --- a/source/f90/boson.f90.gcov +++ /dev/null @@ -1,89 +0,0 @@ - -: 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 diff --git a/source/f90/bosou b/source/f90/bosou deleted file mode 100644 index b994389..0000000 --- a/source/f90/bosou +++ /dev/null @@ -1,853 +0,0 @@ -e0 = 4.00 theta = 60.0 phia = 1.80 phib = 1.80 T = 300.0 GAUSS = 0.50 - WFW: MnO layer on metal - -0.5000000E+03 0.3452968E-03 - -0.4980000E+03 0.3096233E-03 - -0.4960000E+03 0.2765199E-03 - -0.4940000E+03 0.2465110E-03 - -0.4920000E+03 0.2198104E-03 - -0.4900000E+03 0.1963923E-03 - -0.4880000E+03 0.1760658E-03 - -0.4860000E+03 0.1585408E-03 - -0.4840000E+03 0.1434824E-03 - -0.4820000E+03 0.1305498E-03 - -0.4800000E+03 0.1194226E-03 - -0.4780000E+03 0.1098142E-03 - -0.4760000E+03 0.1014780E-03 - -0.4740000E+03 0.9420631E-04 - -0.4720000E+03 0.8782735E-04 - -0.4700000E+03 0.8219977E-04 - -0.4680000E+03 0.7720751E-04 - -0.4660000E+03 0.7275503E-04 - -0.4640000E+03 0.6876333E-04 - -0.4620000E+03 0.6516681E-04 - -0.4600000E+03 0.6191080E-04 - -0.4580000E+03 0.5894968E-04 - 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