Changeset 907086e

Timestamp:

Apr 21, 2008, 2:19:23 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

9275a3

Parents:

460e95

git-author:

Frederik Heber <heber@…> (04/18/08 14:24:18)

git-committer:

Frederik Heber <heber@…> (04/21/08 14:19:23)

Message:

-ParallelSimulationData: comments upgraded
-FileData: comments updated and ReciSpreadFile added

File:

• pcp/src/data.h (modified) (5 diffs)

pcp/src/data.h

@@ -215 +215 @@
 struct CallOptions {
   char* MainParameterFile;      //!< main parameter file
-  char* ForcesFile;                     //!< ForcesFile: is NULL if we don't parse forces from file and solve the ground state problem, otherwise don't solve and parse
+        char* ForcesFile;                                       //!< ForcesFile: is NULL if we don't parse forces from file and solve the ground state problem, otherwise don't solve and parse
   int debug;                    //!< (1) debug, (2) debug on errors
   int nicelevel;                //!< nice level for executable
@@ -241 +241 @@
   int MeOutVis;         //!< 1 - visual data are written to files, 0 - no output (for this process)
   int MeOutCurr;        //!< 1 - visual data of current density written to file, 0 - no output, no calculation (for this process)
-  int MeOutMes;         //!< 1 - energy and forces are written to files, 0 - no output (for this process)
+  int MeOutMes;         //!< 1 - energy, forces and temperatures are written to files, 0 - no output (for this process)
   FILE *ForcesFile;                     //!< where the forces are written to
   FILE *EnergyFile;                     //!< where the energies are written to
   FILE *SpeedFile;                      //!< where the timing are written to
   FILE *HamiltonianFile;//!< where the explicit hamiltonian is written to (for retrieving Kohn-Sham-Eigenvalues)
-  FILE *SpreadFile;     //!< where spread and wannier centers fo each orbital are written to
+  FILE *SpreadFile;     //!< where spread and wannier centers for each orbital are written to
+  FILE *ReciSpreadFile; //!< where reciprocal spread for each orbital is written to
   FILE *MinimisationFile; //!< where TE, ATE, delta and various other elements from each minimisation steps are written to
   FILE *TemperatureFile;//!< where the temperatures are written to
@@ -263 +264 @@
   int DoOutMes;         //!< 1 - energy and forces are written to files, 0 - no output (generally)
   int DoOutCurr;        //!< 1 - visual data of current density written to file, 0 - no output, no calculation
+  int DoOutNICS;        //!< 1 - visual data of nuclear induced current shieldings written to file, 0 - no output, no calculation
   int DoOutOrbitals;    //!< 1 - output each orbital density, 0 - just total density
 };
@@ -282 +284 @@
   MPI_Comm comm;                //!< Group: all participating processe on this Problem at hand
 
-  MPI_Comm comm_ST;             //!< Communicator for SpinDouble or SpinUp resp. SpinDown
-  int me_comm_ST;               //!< my number within this communicator
-  int my_color_comm_ST;         //!< either just one color(SpinDouble) or two (SpinUp - SpinDown)
-  int Max_me_comm_ST;           //!< maximum number of processes in this SinUp/Down communicator
-  int Max_my_color_comm_ST;     //!< ??? maximum number regarding color (one or two)
+  MPI_Comm comm_ST;             //!< Communicator for SpinDouble or SpinUpDown, thus either the whold world of one half of the world
+  int me_comm_ST;               //!< my number within this communicator (going from 0 to Max_me_comm_ST-1)
+  int my_color_comm_ST;         //!< either just 0 color(SpinDouble) or 0,1 (SpinUp - SpinDown)
+  int Max_me_comm_ST;           //!< maximum number of processes in this SinUp/Down communicator, full number of total processes in SpinDouble, half the number in SpinUpDown
+  int Max_my_color_comm_ST;     //!< maximum number regarding color (either 1 for SpinDouble or 2 for SpinUpDown)
 
   MPI_Comm comm_STInter;        //!< InterComm needed for SpinUp/Down case
@@ -550 +552 @@
   double parts[3];
   double bandgap;
+  //double homolumo;
 };