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Ground work for larger number of elements.

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This commit is contained in:
salman
2023-01-24 15:43:08 +01:00
parent 12186a8f2f
commit 3c7d8a0e65
3 changed files with 75 additions and 56 deletions
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27
TrimSPlib.js
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@@ -1,3 +1,6 @@
// This is an object that contains all GUI ids and values
var All = new Object();
// This is an object that contains all elements and their parameters
// To replace all other functions
const elemPars = {
@@ -1057,7 +1060,6 @@ function prep_cfg(toggle) {
let strtmp = "";
let valtmp = "";
let All = new Object();
All['trimPath']=document.getElementById("trimPath").value;
// Prepare Layers section
@@ -1147,7 +1149,7 @@ function setValues(content) {
}
function CreateInpFile(All) {
function CreateInpFile() {
// Create and return input file for the Trim.SP simulation binary
// Takes object All as input for all relevant parameters
@@ -1160,8 +1162,8 @@ function CreateInpFile(All) {
TemplateFile=TemplateFile+"\n"+"N_Layers=numLayer";
// Then loop over the layers and for each give the following structure
// chemical formula, thickness, density, correction factor
var TemplateLayer = "L1Comp L1d L1rho L1CK\n";
// chemical formula, thickness, density, correction factor, number of elements
var TemplateLayer = "L1Comp L1d L1rho L1CK L1Elem\n";
// Z number of elements
TemplateLayer += "L1ELZ1 L1ELZ2 L1ELZ3 L1ELZ4 L1ELZ5\n";
// A number of elements
@@ -1217,6 +1219,11 @@ function CreateInpFile(All) {
if (Comp == "" || typeof Comp == 'undefined') {Check++;}
// Write composition to results file header
// Number of elements
let LElem = "L"+i+"Elem";
All[LElem] = Object.keys(LElComp).length;
console.log(LElem,All[LElem]);
// Densities of layers
let Lrho="layer"+i+"rho";
let rho = 1*All[Lrho];
@@ -1308,7 +1315,7 @@ function sum(array){
return sum_array;
}
function startSequence(All) {
function startSequence() {
let cmd = '';
let trimBin = All['trimPath']+"/trimspNL";
let randStr = '';
@@ -1396,7 +1403,7 @@ function startSequence(All) {
document.getElementById("pBar").innerHTML = Progress + "%";
// Single run: Start
let eingabe1=CreateInpFile(All);
let eingabe1=CreateInpFile();
if (eingabe1=="ERROR") {return(0);}
let FILENAME=All["workPath"]+"/"+All["fileNamePrefix"]+"_"+ScanName+SValue;
writeAsciiFile(FILENAME+".inp",eingabe1);
@@ -1577,12 +1584,12 @@ function startSim() {
// Switch to plots tab
document.getElementById("btnPlots").click();
// Clear plots first
Plotly.purge("plotFrac")
Plotly.purge("plotRge")
Plotly.purge("plotFrac");
Plotly.purge("plotRge");
// start simulation sequence
startSequence(All)
//CreateInpFile(All);
startSequence();
//CreateInpFile();
// document.location =
//
// "http://musruser.psi.ch/cgi-bin/TrimSP.cgi?TrimSPcfg="+TrimSPcfg+'go=start';

104
fortran/trimspNL.F
View File

@@ -77,7 +77,6 @@ C Maximum number of elements in each layer, was limited to 5.
INTEGER I,J,IV
INTEGER tryE,negE
INTEGER depth_interval_flag
INTEGER nel(MAXEL)
INTEGER*4 seconds_start_total,seconds_stop_total
INTEGER*4 NREC1,NREC2,NE1,K,NGIK,ICW
INTEGER*4 ISEED,ISEED2,ISEED3
@@ -106,6 +105,7 @@ C Maximum number of elements in each layer, was limited to 5.
& ,MAXNLm15),MEAGS(MAXD2,12,22,MAXNLm15) ,MEASL(75,21,MAXNLm15)
INTEGER*4 MEAST(MAXD2,22,MAXNLm15),MAGST(62,22,MAXNLm15),MEASTL(75
& ,21,MAXNLm15)
C NJ(I) is the number of elements in layer I
INTEGER*4 NJ(MAXNL),JT(MAXNL),ILD(MAXNL),NJJ
INTEGER*4 LLL(64),JJJ(64),IK(64)
INTEGER*4 me(5000),nli(MAXNL),irpl(MAXNL)
@@ -408,41 +408,41 @@ C Here we read the NLayers structure
C Chemical formula (chem), Thickness (DX), density (RHO), and correction factor
C (CK, it is always 1.0??), number of elements (nel)
C Possibly add the number of elements in the layer
READ(11,*) chem(I),DX(I),RHO(I),CK(I),nel(I)
READ(11,*) chem(I),DX(I),RHO(I),CK(I),NJ(I)
C Replace the following lines with read(11,*) (a(i,j), j = 1, 5)
C Atomic numbers
C READ(11,*) ZT(I,1),ZT(I,2),ZT(I,3),ZT(I,4),ZT(I,5)
read(11,*) (ZT(I,j), j = 1, nel(I))
read(11,*) (ZT(I,j), j = 1, NJ(I))
C Mass numbers (amu)
C READ(11,*) MT(I,1),MT(I,2),MT(I,3),MT(I,4),MT(I,5)
read(11,*) (MT(I,j), j = 1, nel(I))
read(11,*) (MT(I,j), j = 1, NJ(I))
C Concentration (stoichiometry)
C READ(11,*) CO(I,1),CO(I,2),CO(I,3),CO(I,4),CO(I,5)
read(11,*) (CO(I,j), j = 1, nel(I))
read(11,*) (CO(I,j), j = 1, NJ(I))
C Surface binding energy
C READ(11,*) SBE(I,1),SBE(I,2),SBE(I,3),SBE(I,4),SBE(I,5)
read(11,*) (SBE(I,j), j = 1, nel(I))
read(11,*) (SBE(I,j), j = 1, NJ(I))
C Displacement energy, always 30 eV??
C READ(11,*) ED(I,1),ED(I,2),ED(I,3),ED(I,4),ED(I,5)
read(11,*) (ED(I,j), j = 1, nel(I))
read(11,*) (ED(I,j), j = 1, NJ(I))
C Bulk binding energy, usually zero
C READ(11,*) BE(I,1),BE(I,2),BE(I,3),BE(I,4),BE(I,5)
read(11,*) (BE(I,j), j = 1, nel(I))
read(11,*) (BE(I,j), j = 1, NJ(I))
C value A-1 of the ziegler tables
C READ(11,*) CH1(I,1),CH1(I,2),CH1(I,3),CH1(I,4),CH1(I,5)
read(11,*) (CH1(I,j), j = 1, nel(I))
read(11,*) (CH1(I,j), j = 1, NJ(I))
C value A-2 of the ziegler tables
C READ(11,*) CH2(I,1),CH2(I,2),CH2(I,3),CH2(I,4),CH2(I,5)
read(11,*) (CH2(I,j), j = 1, nel(I))
read(11,*) (CH2(I,j), j = 1, NJ(I))
C value A-3 of the ziegler tables
C READ(11,*) CH3(I,1),CH3(I,2),CH3(I,3),CH3(I,4),CH3(I,5)
read(11,*) (CH3(I,j), j = 1, nel(I))
read(11,*) (CH3(I,j), j = 1, NJ(I))
C value A-4 of the ziegler tables
C READ(11,*) CH4(I,1),CH4(I,2),CH4(I,3),CH4(I,4),CH4(I,5)
read(11,*) (CH4(I,j), j = 1, nel(I))
read(11,*) (CH4(I,j), j = 1, NJ(I))
C value A-5 of the ziegler tables
C READ(11,*) CH5(I,1),CH5(I,2),CH5(I,3),CH5(I,4),CH5(I,5)
read(11,*) (CH5(I,j), j = 1, nel(I))
read(11,*) (CH5(I,j), j = 1, NJ(I))
ENDDO
1359 CLOSE(UNIT=11)
@@ -465,6 +465,7 @@ C Get simulation start time
WRITE(21,*)
WRITE(21,1050)day_start,month_start,year_start,hour_start
& ,min_start,sec_start
WRITE(*,*) 'Version 1.0.1'
WRITE(*,1050)day_start,month_start,year_start,hour_start
& ,min_start,sec_start
1050 FORMAT(1x,' Start: ',A2,'.',A4,1x,A4,1x,A2
@@ -497,7 +498,7 @@ C CALCULATION OF CHARGE AND MASS DEPENDENT CONSTANTS
ABC=AB*FP
L=NLayers
C Checks wether depth interval is an integer denominator of layer thickness or not
C If not, calculated implantation profile is not correct.
C CW is depth increment and DX(K) is the thickness of layer K
@@ -511,20 +512,17 @@ C If the thickness of layer K is not an integer multiples of depth increment
ENDDO
44 CONTINUE
C DO I=1,L
DO I=1,L
C This loop finds out how many elements are in the layer.
C I can be removed in the number is know from the input file.
C DO J=1,JMAX
C IF(EQUAL(CO(I,J),0.D0)) GOTO 156
C ENDDO
C J=JMAX+1
C I am guessing NJ(I) is the number of elements in layer I
C 156 NJ(I)=J-1
C DO J=1,JMAX
C IF(EQUAL(CO(I,J),0.D0)) GOTO 156
C ENDDO
C J=JMAX+1
C I am guessing NJ(I) is the number of elements in layer I
C 156 NJ(I)=J-1
C This is the number of elements in layer I
NJ(I) = nel(I)
ENDDO
JT(1) = 0
JT(2) = NJ(1)
LJ= NJ(1)+NJ(2)
@@ -2704,7 +2702,7 @@ C size!
enddo
im1=1
20 im1=min0(im1+2,MAXD)
DO 11 I=1,im1
DO I=1,im1
WRITE(21,700) D1,D2,IRP(I),RIRP(I),IPL(I),ION(I),DENT(I),
& DMGN(I),ELGD(I),PHON(I),CASMOT(I),ICDT(I)
Dmid=(D2-D1)/2+D1
@@ -2712,7 +2710,8 @@ C size!
700 FORMAT(1X,F6.0,1H-,F6.0,I10,E12.4,I10,1P1E14.4,5E12.4,I8)
701 FORMAT(1X, F16.4, 2X, I10)
D1=D2
11 D2=D2+CW
D2=D2+CW
ENDDO
WRITE(21,604) D2-CW,IRP(MAXD1),RIRP(MAXD1)
604 FORMAT(1X,F6.0,1H-,3X,3HSUT,I10,E12.4)
WRITE(21,710) IIRP,TRIRP,IIPL,TION,TDENT,TDMGN,TELGD,TPHON,TCASMO
@@ -2848,8 +2847,9 @@ C
1543 FORMAT(1X,' LOGENERGY',5X,1P1E12.4,5E14.4)
WRITE(21,1545) PL1S,PL2S,PL3S,PL4S,PL5S,PL6S
1545 FORMAT(1X,' PATHLENGTH',5X,1P1E12.4,7E14.4)
DO 1510 I=1,20
1510 AI(I)=0.05D0*DBLE(I)
DO I=1,20
AI(I)=0.05D0*DBLE(I)
ENDDO
IF(IB.EQ.0) GO TO 1512
WRITE(21,1514)
1514 FORMAT(//5X,'POLAR ANGULAR DISTRIBUTION OF BACKSCATTERED ',
@@ -3104,8 +3104,9 @@ C
WRITE(21,1601)
1601 FORMAT(///5X,'POLAR ANGULAR DISTRIBUTION OF ALL BACKWARD ',
& 'SPUTTERED PARTICLES'//)
DO 1603 I=1,20
1603 RKADS(I)=KADS(I)*20.D0/ISPA
DO I=1,20
RKADS(I)=KADS(I)*20.D0/ISPA
ENDDO
WRITE(21,1518) (AI(I),I=1,20),(KADS(I),I=1,20),(RKADS(I),I=1,20)
DO I=1,20
DO J=1,NJ(1)
@@ -3122,8 +3123,9 @@ C
WRITE(21,1606)
1606 FORMAT(///5X,'POLAR ANGULAR DISTRIBUTION OF SPUTTERED ',
& 'PARTICLES ; LAYER 1'//)
DO 1608 I=1,20
1608 RKADSL(I,1)=KADSL(I,1)*20.D0/ISPAL(1)
DO I=1,20
RKADSL(I,1)=KADSL(I,1)*20.D0/ISPAL(1)
ENDDO
WRITE(21,1518) (AI(I),I=1,20),(KADSL(I,1),I=1,20),(RKADSL(I,1),I
& =1,20)
DO 1618 J=1,NJ(1)
@@ -3131,8 +3133,9 @@ C
WRITE(21,1616) J
1616 FORMAT(///5X,'POLAR ANGULAR DISTRIBUTION OF SPUTTERED ',
& 'PARTICLES ; LAYER 1 ; SPECIES ',I1//)
DO 1620 I=1,20
1620 RKADSJ(I,J)=KADSJ(I,J)*20.D0/IBSP(J)
DO I=1,20
RKADSJ(I,J)=KADSJ(I,J)*20.D0/IBSP(J)
ENDDO
WRITE(21,1518) (AI(I),I=1,20),(KADSJ(I,J),I=1,20),(RKADSJ(I,J)
& ,I=1,20)
1618 CONTINUE
@@ -3141,8 +3144,9 @@ C
WRITE(21,1610)
1610 FORMAT(///5X,'POLAR ANGULAR DISTRIBUTION OF SPUTTERED ',
& 'PARTICLES ; LAYER 2'//)
DO 1612 I=1,20
1612 RKADSL(I,2)=KADSL(I,2)*20.D0/ISPAL(2)
DO I=1,20
RKADSL(I,2)=KADSL(I,2)*20.D0/ISPAL(2)
ENDDO
WRITE(21,1518) (AI(I),I=1,20),(KADSL(I,2),I=1,20)
& ,(RKADSL(I,2),I=1,20)
IF(NJ(2).EQ.1) GO TO 1622
@@ -3151,8 +3155,9 @@ C
WRITE(21,1626) J-NJ(1)
1626 FORMAT(///5X,'POLAR ANGULAR DISTRIBUTION OF SPUTTERED ',
& 'PARTICLES ; LAYER 2 ; SPECIES ',I1//)
DO 1628 I=1,20
1628 RKADSJ(I,J)=KADSJ(I,J)*20.D0/IBSP(J)
DO I=1,20
RKADSJ(I,J)=KADSJ(I,J)*20.D0/IBSP(J)
ENDDO
WRITE(21,1518) (AI(I),I=1,20),(KADSJ(I,J),I=1,20)
& ,(RKADSJ(I,J),I=1,20)
1624 CONTINUE
@@ -3495,11 +3500,13 @@ C
C BACKWARD SPUTTERING : MATRICES , ENERGY - ANGLE CORRELATIONS
C
IF(ISPA.LT.10000) GO TO 1900
DO 1850 J=1,JT(3)
DO J=1,JT(3)
EASL(2,J)=DBLE(MEASL(2,21,J))/(DBLE(NH)*0.1)
DO 1850 IESLOG=3,74
1850 EASL(IESLOG,J)=DBLE(MEASL(IESLOG,21,J))/(TEMPNH*10.D0
DO IESLOG=3,74
EASL(IESLOG,J)=DBLE(MEASL(IESLOG,21,J))/(TEMPNH*10.D0
& **((IESLOG-1)/12.D0))
ENDDO
ENDDO
DO 1852 J=1,NJ(1)
WRITE(21,1854) J
1854 FORMAT(//,' LOG ENERGY - COS OF EMISSION ANGLE (0.05 STEPS) (BAC
@@ -3597,11 +3604,13 @@ C
IF(ISPAT.LT.10000) GO TO 2000
JTJ=JT(3)
IF(L.EQ.3) JTJ=LJ-NJ(1)
DO 1950 J=1,JTJ
DO J=1,JTJ
EASTL(2,J)=DBLE(MEASTL(2,21,J))/(DBLE(NH)*0.1D0)
DO 1950 IESLOG=3,74
1950 EASTL(IESLOG,J)=DBLE(MEASTL(IESLOG,21,J))/(TEMPNH*10.D0
DO IESLOG=3,74
EASTL(IESLOG,J)=DBLE(MEASTL(IESLOG,21,J))/(TEMPNH*10.D0
& **((IESLOG-1)/12.D0))
ENDDO
ENDDO
IF(L.EQ.3) GO TO 1953
DO 1952 J=1,NJ(1)
WRITE(21,1954) J
@@ -4160,6 +4169,8 @@ C
REAL*8 FUNCTION CVMGT(A, B, C)
C this function returns A if C is tuer and B otherwise
C why is it needed??
IMPLICIT NONE
REAL*8 A,B
LOGICAL C
@@ -4500,9 +4511,10 @@ C Entry to input and float integer seeds from previous run
ENTRY RLUXIN(ISDEXT)
NOTYET = .FALSE.
TWOM24 = 1.
DO 195 I= 1, 24
DO I= 1, 24
NEXT(I) = I-1
195 TWOM24 = TWOM24 * 0.5
TWOM24 = TWOM24 * 0.5
ENDDO
NEXT(1) = 24
TWOM12 = TWOM24 * 4096.
WRITE(6,'(A)') ' FULL INITIALIZATION OF RANLUX WITH 25 INTEGERS:'

BIN
trimspNL
View File

Binary file not shown.