Changeset 65faa1 for pcp/src/run.h


Ignore:
Timestamp:
Apr 18, 2008, 12:01:49 PM (17 years ago)
Author:
Frederik Heber <heber@…>
Children:
0e5e82
Parents:
64ca279
Message:

UseForcesFile states whether electronic forces are calculated or parsed from file

File:
1 edited

Legend:

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  • pcp/src/run.h

    r64ca279 r65faa1  
    5555 
    5656  int DoBrent;                    //!< whether line search shall be approximative (0) or numerically exact by a brent algorithm (1) per wave function
    57 
     57  int UseForcesFile;                            //!< 1 - do not calculate electronic forces but parse values from file, 0 - calculate force by solving ground state problem
    5858  int UseOldPsi;                  //!< 1 - old Psis are used, 0 - not
    59   int UseAddGramSch;                                                    //!< whether additional Gram-Schmidt-Orthogonalization is used
     59  int UseAddGramSch;                            //!< whether additional Gram-Schmidt-Orthogonalization is used
    6060  int DoCalcCGGauss;              //!< whether to calculate the gaussian part in the second derivative of the hartree exchange potential or not
    6161  int DoUnOccupied;               //!< whether unoccupied states shall be minimised in a separate run per level or not
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