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[Vlab-commit] SF.net SVN: vlab:[1176] trunk/vlab/services/project-executor/src/main/ native/Nthermo_distro
|
From: <das...@us...> - 2008-10-29 19:15:18
|
Revision: 1176
http://vlab.svn.sourceforge.net/vlab/?rev=1176&view=rev
Author: dasil014
Date: 2008-10-29 19:15:14 +0000 (Wed, 29 Oct 2008)
Log Message:
-----------
New version of thermo program. It correct some bugs with negative frequencies
Modified Paths:
--------------
trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/.gdb_history
trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/FitEn.c
trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/HTParms
trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/cth
trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/energy_core.c
trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/phon
Modified: trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/.gdb_history
===================================================================
--- trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/.gdb_history 2008-02-25 07:51:41 UTC (rev 1175)
+++ trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/.gdb_history 2008-10-29 19:15:14 UTC (rev 1176)
@@ -1,132 +1,13 @@
-file /Users/cesar/Desktop/From_LiLi/4Cesar/a.out
-file /Users/cesar/Desktop/NewThermo/Periclase/90RY/Fit_q/a.out
-file /Users/cesar/Desktop/new_elast/a.out
-file /Users/cesar/Desktop/Fit_Ener/4LiLI/a.out
-file /Users/cesar/Desktop/thermo_dot_c/a.out
-quit
-break thermo.f:115
-run
-print nv
-print nt
-print i
-print t
-print t(401)
-step
-break thermo.f:265
-run
-cont
-print nq
-print nq(1)
-print nq
+file /Users/cesar/Desktop/DOWNLOAD/Nthermo_distro/thermo
+list printout
up
-print nq
-run
-print nq
-cont
-delete 2
-break do
-break thermo.f:265
quit
-run
-quit
-break <implicit code>:1
-file /Users/cesar/Desktop/NewThermo/Periclase/90RY/Fit_q/a.out
-quit
-file /Users/cesar/Desktop/NewThermo/Periclase/90RY/Fit_q/a.out
-set args
-run
-print Parms
-printf parms
-print parms[1]
-print x
-up
-quit
-file /Users/cesar/Desktop/new_elast/a.out
-quit
-list 'main'
-break main
-quit
-list 'Parms'
-set args
-run
-list elast.p:1
-break elast.p:325
-run
-break elast.p:327
-break elast.p:326
-cont
-print delampglb
-print numamp
-cont
-print Cij
-quit
-break GenFit_En_V.c:88
-run
-print g
-print r_o
-print l
-quit
-break GenFit_En_V.c:88
-run
-print g
-print Fo
-quit
-break GenFit_En_V.c:104
-run
-print g
-quit
-run
-quit
-run
-quit
-list E_PT
-list V_PT
-list 'E_PT'
-list V_PT
-break energy_core.c:246
-run
-print i
-print P
-print T
-print EofVT
-print *EofVT
-print EofVT[0]
-print EofVT[1]
-quit
-run
-list E_PT
-list V_PT
-break energy_core.c:252
-run
-break energy_core.c:250
-run
-break energy_core.c:247
-run
-list SetParam
-quit
list main_inits
-list readfreqs
-break energy_core.c:149
+list energy_inits
+list SetParam
+break energy_core.c:398
+delete 1
+break Et[k]
+break energy_core.c:397
run
-print NumOfVols
-graph display NumOfVols
-print print NumOfQpoints
-print NumOfQpoints
-print NumOfFreqs
-print NumOfMolUn
-print ss
-quit
-list main_inits
-break Initialization.c:132
-break Initialization.c:133
-run
-quit
-run
-quit
-run
-up
-quit
-run
-up
-quit
Modified: trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/FitEn.c
===================================================================
--- trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/FitEn.c 2008-02-25 07:51:41 UTC (rev 1175)
+++ trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/FitEn.c 2008-10-29 19:15:14 UTC (rev 1176)
@@ -166,6 +166,24 @@
nparm = J;
}
Nfree = *Npts - nparm; /* No. de graus de liberdade. */
+
+/*
+ {
+ int i;
+
+ printf("NPTS = %4i \n",(*Npts));
+ for (i=0;i<(*Npts);i++) {
+ printf("%4i %12.4f %12.4f \n",i,Dados[0][i],Dados[1][i]);
+ }
+ printf("NPTS = %4i \n",(*NparmExt));
+ printf("NparmExt = %4i \n",(*NparmExt));
+ for (i=0;i<(*Npts);i++) {
+ printf("%4i %12.4f \n",i,Param1[i]);
+ }
+ }
+
+*/
+
memcpy(X, Dados[0], sizeof(YCoordType));
memcpy(Y, Dados[1], sizeof(YCoordType));
if (Nfree > 0) {
Modified: trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/HTParms
===================================================================
--- trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/HTParms 2008-02-25 07:51:41 UTC (rev 1175)
+++ trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/HTParms 2008-10-29 19:15:14 UTC (rev 1176)
@@ -1,5 +1,5 @@
-0.0 4200.0 10.0
-1 4
+100.0 3500.0 50.0
+0
1
1
1
@@ -14,4 +14,4 @@
0
0.0 16 10.0
0
-500.0 8 500.0
+500.0 5 500.0
Modified: trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/cth
===================================================================
--- trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/cth 2008-02-25 07:51:41 UTC (rev 1175)
+++ trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/cth 2008-10-29 19:15:14 UTC (rev 1176)
@@ -1,12 +1,12 @@
rm *.o thermo
-gcc -g -O0 -c Globals.c
-gcc -g -O0 -c E_VP.c
-gcc -g -O0 -c FitEn.c
-gcc -g -O0 -c Initialization.c
-gcc -g -O0 -c O1_deriv.c
-gcc -g -O0 -c energy_core.c
-gcc -g -O0 -c mostfunctions_of_PT.c
-gcc -g -O0 -c mostfunctions_of_VT.c
-gcc -g -O0 -c output.c
-gcc -g -O0 -c printout.c
-gcc -g -O0 Globals.o FitEn.o O1_deriv.o output.o printout.o mostfunctions_of_PT.o E_VP.o Initialization.o energy_core.o mostfunctions_of_VT.o thermo.c -o thermo
+gcc -g2 -O0 -c Globals.c
+gcc -g2 -O0 -c E_VP.c
+gcc -g2 -O0 -c FitEn.c
+gcc -g2 -O0 -c Initialization.c
+gcc -g2 -O0 -c O1_deriv.c
+gcc -g2 -O0 -c energy_core.c
+gcc -g2 -O0 -c mostfunctions_of_PT.c
+gcc -g2 -O0 -c mostfunctions_of_VT.c
+gcc -g2 -O0 -c output.c
+gcc -g2 -O0 -c printout.c
+gcc -g2 -O0 Globals.o FitEn.o O1_deriv.o output.o printout.o mostfunctions_of_PT.o E_VP.o Initialization.o energy_core.o mostfunctions_of_VT.o thermo.c -o thermo
Modified: trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/energy_core.c
===================================================================
--- trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/energy_core.c 2008-02-25 07:51:41 UTC (rev 1175)
+++ trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/energy_core.c 2008-10-29 19:15:14 UTC (rev 1176)
@@ -168,15 +168,19 @@
l = 0;
for (k=0;k<NumOfVols;k++) {
fscanf(freqFile,"%le %le %le \n",&a,&b,&c);
+/* printf("P,V,E = %12.4f %12.4f %12.4f \n",a,b,c); */
Po[k] = a;
Vo[k] = b;
Eo[k] = c;
for (i=0;i<NumOfQpoints;i++) {
fscanf(freqFile,"%le %le %le \n",&a,&b,&c);
+/* printf("q-point = %12.4f %12.4f %12.4f \n",a,b,c); */
for (j=0;j<NumOfFreqs;j++) {
fscanf(freqFile,"%le \n",&a);
+ if (a<0.0) a = 0.1;
freqsGlb[l] = a;
+/* printf("freq j = %4i %16.6f \n",j,freqsGlb[l]); */
l++;
}
}
@@ -186,6 +190,7 @@
for (j=0;j<NumOfQpoints;j++) {
fscanf(freqFile,"%le %le %le %le \n",&a,&b,&c,&d);
weightGlb[j] = d;
+/* printf("q-point weight = %12.4f %12.4f %12.4f %12.4f \n",a,b,c,weightGlb[j]); */
}
wt = 0.0;
@@ -210,7 +215,7 @@
/* */
/* Lowest Level Abstraction Functions! */
-/* Those are the only public functions aloowed */
+/* Those are the only public functions alowed */
/* to access the energy parametrization data. */
/* */
Modified: trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/phon
===================================================================
--- trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/phon 2008-02-25 07:51:41 UTC (rev 1175)
+++ trunk/vlab/services/project-executor/src/main/native/Nthermo_distro/phon 2008-10-29 19:15:14 UTC (rev 1176)
@@ -1,14083 +1,651 @@
-Periclase
-The file contains frequencies and wieght factors at the end
+XXX
+YYY
Number of volumes (nv), q-vectors (nq), normal modes (np), formula units(nm):
-12 145 6 1
+ 11 8 6 1
- -7.9 131.2235 -34.02334905
- .0000 .0000 .0000
- -.000034
- -.000031
- -.000020
- 364.821136
- 364.821136
- 670.755212
-
- -.0625 -.0625 .0625
- 47.538611
- 47.538611
- 82.142128
- 364.301148
- 364.301148
- 668.783968
-
- -.1250 -.1250 .1250
- 92.843768
- 92.843768
- 162.307452
- 362.841845
- 362.841845
- 662.892252
-
- -.1875 -.1875 .1875
- 134.245687
- 134.245687
- 238.723435
- 360.556089
- 360.556089
- 653.066778
-
- -.2500 -.2500 .2500
- 170.933556
- 170.933556
- 309.971942
- 357.222956
- 357.222956
- 639.095615
-
- -.3125 -.3125 .3125
- 202.754778
- 202.754778
- 352.259001
- 352.259001
- 375.045949
- 620.477736
-
- -.3750 -.3750 .3750
- 229.415484
- 229.415484
- 345.345911
- 345.345911
- 433.300312
- 596.510461
-
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- 249.068248
- 249.068248
- 337.801899
- 337.801899
- 484.259559
- 566.589492
-
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- 256.891457
- 256.891457
- 334.063078
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- 521.799155
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-
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- 62.156228
- 62.156228
- 84.719618
- 367.081708
- 367.081708
- 664.848859
-
- -.0625 -.0625 .1875
- 92.891946
- 97.863906
- 147.097454
- 365.682017
- 368.502341
- 658.905995
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