Changeset d6f7f3 for pcp/src

Timestamp:

May 24, 2008, 12:47:21 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

ccd028

Parents:

cd028d

Message:

CallOptions#ReadSrcFile is now enumerated ParseSrcDensities

This is done to distinguish between when only Occ are parsed (i.e. when StructOpt has been done before and now we do perturbed run), all or we pare and minimise subsequently.

Location:

pcp/src

Files:

• data.h (modified) (2 diffs)
• init.c (modified) (1 diff)
• opt.c (modified) (1 diff)
• output.c (modified) (1 diff)
• perturbed.c (modified) (4 diffs)
• run.c (modified) (5 diffs)

pcp/src/data.h

@@ -53 +53 @@
                OutAllP      //!< not used
              };
+
+//! enumerating whether to parse source coefficients from file
+enum ParseSrcDensities { DoNotParse,
+                         DoReadAllSrcDensities,
+                         DoReadOccupiedSrcDensities,
+                         DoReadAndMinimise
+};
+             
 //! enumerating usage status
 enum UseType { NotInUse,  //!< is not in use
@@ -222 +230 @@
   unsigned int alarm;           //!< set alarm after alarm seconds
   int proc[PROCDIM];                //!< process per gamma point, process per wave fct
-  int ReadSrcFiles;                         //!< 0 - don't, 1 - read old source file containing previous calculations
+  enum ParseSrcDensities ReadSrcFiles;  //!< whether to parse source coefficients from file or use minimisation
   int WriteSrcFiles;                //!< 0 - don't, 1 - write source file on exit with so far made calculations
   int AddNFactor;                             //!< ugly hack to fix read srcpsi

pcp/src/init.c

@@ -1984 +1984 @@
   InitPsis(P);
   InitDensity(P);
-  if (P->Call.ReadSrcFiles) {
+  if (P->Call.ReadSrcFiles != DoNotParse) {
     if (ReadSrcIons(P)) {
       if (P->Call.out[NormalOut]) fprintf(stderr,"(%i) Ionic structure read successfully.\n", P->Par.me);

pcp/src/opt.c

@@ -59 +59 @@
   Call->proc[PEPsi] = 0;
   Call->proc[PEGamma] = 0;
-  Call->ReadSrcFiles = 0;
+  Call->ReadSrcFiles = DoNotParse;
   Call->WriteSrcFiles = 0;
   Call->AddNFactor = 1;

pcp/src/output.c

@@ -626 +626 @@
     // and optional items ...
     if (ParseForParameter(0,SrcPsiDoc,"Epsilon",0,2,1,row_double,&Eps[0],1,optional))
-      if ((P->Call.ReadSrcFiles == 1) && ((Eps[1] < R->RelEpsKineticEnergy) || (Eps[0] < R->RelEpsTotalEnergy))) {
+      if (((P->Call.ReadSrcFiles == DoReadAllSrcDensities) || (P->Call.ReadSrcFiles == DoReadOccupiedSrcDensities)) && ((Eps[1] < R->RelEpsKineticEnergy) || (Eps[0] < R->RelEpsTotalEnergy))) {
         //fprintf(stderr,"(%i) Eps %lg %lg\tRelEps %lg %lg\n", P->Par.me, Eps[0], Eps[1], R->RelEpsTotalEnergy, R->RelEpsKineticEnergy);
         fprintf(stderr,"(%i) NOTE: Doing minimization after source file parsing due to smaller specified epsilon stop conditions.\n",P->Par.me); 
-        P->Call.ReadSrcFiles = 2; // do minimisation even after loading
+        P->Call.ReadSrcFiles = DoReadAndMinimise; // do minimisation even after loading
       }
     if (readnr != 7) { // check number of items read

pcp/src/perturbed.c

@@ -121 +121 @@
 
     if(P->Call.out[MinOut]) fprintf(stderr, "(%i) Re-initializing perturbed psi array for type %s ", P->Par.me, R->MinimisationName[type]);
-    if (P->Call.ReadSrcFiles && (flag = ReadSrcPsiDensity(P,type,1, R->LevS->LevelNo))) {// in flag store whether stored Psis are readible or not
+    if ((P->Call.ReadSrcFiles == DoReadAllSrcDensities) && (flag = ReadSrcPsiDensity(P,type,1, R->LevS->LevelNo))) {// in flag store whether stored Psis are readible or not
       SpeedMeasure(P, InitSimTime, StartTimeDo);  
       if(P->Call.out[MinOut]) fprintf(stderr,"from source file of recent calculation\n");
@@ -136 +136 @@
       SpeedMeasure(P, InitSimTime, StopTimeDo);  
     }
-    if ((P->Call.ReadSrcFiles != 1) || (!flag)) {  // read and don't minimise only if SrcPsi were parsable!
+    if ((P->Call.ReadSrcFiles != DoReadAllSrcDensities) || (!flag)) {  // read and don't minimise only if SrcPsi were parsable!
       SpeedMeasure(P, InitSimTime, StartTimeDo);  
       ResetGramSchTagType(P, Psi, type, NotOrthogonal); // perturbed now shall be orthonormalized
-      if ((P->Call.ReadSrcFiles != 2) || (!flag)) {
+      if ((P->Call.ReadSrcFiles != DoReadAndMinimise) || (!flag)) {
         if (R->LevSNo == Lat->MaxLevel-1) { // is it the starting level? (see InitRunLevel())
           if(P->Call.out[MinOut]) fprintf(stderr, "randomly.\n");
@@ -4173 +4173 @@
     UpdateActualPsiNo(P, type); // step on to next perturbed one
     fprintf(stderr, "(%i) Re-initializing perturbed psi array for type %s ", P->Par.me, R->MinimisationName[type]);
-    if (P->Call.ReadSrcFiles && ReadSrcPsiDensity(P,type,1, R->LevSNo)) {
+    if ((P->Call.ReadSrcFiles == DoReadAllSrcDensities) && ReadSrcPsiDensity(P,type,1, R->LevSNo)) {
       SpeedMeasure(P, InitSimTime, StartTimeDo);  
       fprintf(stderr,"from source file of recent calculation\n");
@@ -4188 +4188 @@
       SpeedMeasure(P, InitSimTime, StopTimeDo);  
     }
-    if (P->Call.ReadSrcFiles != 1) {
+    if (P->Call.ReadSrcFiles != DoReadAllSrcDensities) {
       SpeedMeasure(P, InitSimTime, StartTimeDo);  
       ResetGramSchTagType(P, Psi, type, NotOrthogonal); // perturbed now shall be orthonormalized
-      if (P->Call.ReadSrcFiles != 2) {
+      if (P->Call.ReadSrcFiles != DoReadAndMinimise) {
         if (R->LevSNo == Lat->MaxLevel-1) { // is it the starting level? (see InitRunLevel())
           fprintf(stderr, "randomly.\n");

pcp/src/run.c

@@ -745 +745 @@
   ResetBrent(P,Psi);
   *Stop = 0;
-  if (P->Call.ReadSrcFiles) {
+  if (P->Call.ReadSrcFiles != DoNotParse) {
     if (!ReadSrcPsiDensity(P,Occupied,1, R->LevSNo)) {  // if file for level exists and desired, read from file
-      P->Call.ReadSrcFiles = 0; // -r was bogus, remove it, have to start anew
+      P->Call.ReadSrcFiles = DoNotParse; // -r was bogus, remove it, have to start anew
       if(P->Call.out[MinOut]) fprintf(stderr,"(%i) Re-initializing, files are missing/corrupted...\n", P->Par.me);
       InitPsisValue(P, Psi->TypeStartIndex[Occupied], Psi->TypeStartIndex[Occupied+1]);  // initialize perturbed array for this run
@@ -776 +776 @@
     EnergyOutput(P,0);
   } 
-  if (P->Call.ReadSrcFiles != 1) {  // otherwise minimise oneself
+  if ((P->Call.ReadSrcFiles != DoReadAllSrcDensities) && (P->Call.ReadSrcFiles != DoReadOccupiedSrcDensities)) {  // otherwise minimise oneself
     if(P->Call.out[LeaderOut]) fprintf(stderr,"(%i)Beginning minimisation of type %s ...\n", P->Par.me, R->MinimisationName[Occupied]);
     while (*Stop != 1) {  // loop testing condition over all Psis
@@ -967 +967 @@
   R->OldActualLocalPsiNo = R->ActualLocalPsiNo; // reset, otherwise OldActualLocalPsiNo still points to occupied wave function
   UpdateGramSchOldActualPsiNo(P,Psi);
-  if (P->Call.ReadSrcFiles && ReadSrcPsiDensity(P,UnOccupied,1, R->LevSNo)) {
+  if ((P->Call.ReadSrcFiles == DoReadAllSrcDensities) && ReadSrcPsiDensity(P,UnOccupied,1, R->LevSNo)) {
     SpeedMeasure(P, InitSimTime, StartTimeDo);  
     if(P->Call.out[MinOut]) fprintf(stderr, "(%i) Re-initializing %s psi array from source file of recent calculation\n", P->Par.me, R->MinimisationName[R->CurrentMin]);
     ReadSrcPsiDensity(P, UnOccupied, 0, R->LevSNo);
-    if (P->Call.ReadSrcFiles != 2) {
+    if (P->Call.ReadSrcFiles < DoReadAndMinimise) {
       ResetGramSchTagType(P, Psi, UnOccupied, IsOrthonormal); // loaded values are orthonormal
       SpeedMeasure(P, DensityTime, StartTimeDo);
@@ -987 +987 @@
     SpeedMeasure(P, InitSimTime, StopTimeDo);  
   }
-  if (P->Call.ReadSrcFiles != 1) {
+  if (P->Call.ReadSrcFiles != DoReadAllSrcDensities) {
     SpeedMeasure(P, InitSimTime, StartTimeDo);  
     ResetGramSchTagType(P, Psi, UnOccupied, NotOrthogonal);
@@ -1086 +1086 @@
       MinimiseOccupied(P, &Stop, &SuperStop);
       if (!I->StructOpt) {
-        if ((P->Call.ReadSrcFiles != 1) || (!ParseWannierFile(P))) { // only localize and store if they have just been minimised (hence don't come solely from file), otherwise read stored values from file (if possible)
+        if (((P->Call.ReadSrcFiles != DoReadAllSrcDensities) || (P->Call.ReadSrcFiles != DoReadOccupiedSrcDensities)) || (!ParseWannierFile(P))) { // only localize and store if they have just been minimised (hence don't come solely from file), otherwise read stored values from file (if possible)
           SpeedMeasure(P, WannierTime, StartTimeDo);
           ComputeMLWF(P);   // localization of orbitals