c_pexsi_interface.h

Go to the documentation of this file.

/*
   Copyright (c) 2012 The Regents of the University of California,
   through Lawrence Berkeley National Laboratory.  

   Author: Lin Lin

   This file is part of PEXSI. All rights reserved.

   Redistribution and use in source and binary forms, with or without
   modification, are permitted provided that the following conditions are met:

   (1) Redistributions of source code must retain the above copyright notice, this
   list of conditions and the following disclaimer.
   (2) Redistributions in binary form must reproduce the above copyright notice,
   this list of conditions and the following disclaimer in the documentation
   and/or other materials provided with the distribution.
   (3) Neither the name of the University of California, Lawrence Berkeley
   National Laboratory, U.S. Dept. of Energy nor the names of its contributors may
   be used to endorse or promote products derived from this software without
   specific prior written permission.

   THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
   ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
   WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
   DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
   ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
   (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
   LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON
   ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
   (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
   SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

   You are under no obligation whatsoever to provide any bug fixes, patches, or
   upgrades to the features, functionality or performance of the source code
   ("Enhancements") to anyone; however, if you choose to make your Enhancements
   available either publicly, or directly to Lawrence Berkeley National
   Laboratory, without imposing a separate written license agreement for such
   Enhancements, then you hereby grant the following license: a non-exclusive,
   royalty-free perpetual license to install, use, modify, prepare derivative
   works, incorporate into other computer software, distribute, and sublicense
   such enhancements or derivative works thereof, in binary and source code form.
*/
#ifndef _PEXSI_C_PEXSI_INTERFACE_H_ 
#define _PEXSI_C_PEXSI_INTERFACE_H_
#include <mpi.h>
#include <stdint.h>

#ifdef __cplusplus
extern "C"{
#endif

void ReadDistSparseMatrixFormattedHeadInterface ( 
    char*    filename,
    int*     size,
    int*     nnz,
    int*     nnzLocal,
    int*     numColLocal,
    MPI_Comm comm );

void ReadDistSparseMatrixFormattedInterface(
                char*     filename,
                int       size,
                int       nnz,
                int       nnzLocal,
                int       numColLocal,
                int*      colptrLocal,
                int*      rowindLocal,
                double*   nzvalLocal,
                MPI_Comm  comm );


void ReadDistSparseMatrixHeadInterface ( 
    char*    filename,
    int*     size,
    int*     nnz,
    int*     nnzLocal,
    int*     numColLocal,
    MPI_Comm comm );

void ParaReadDistSparseMatrixInterface ( 
    char*     filename,
    int       size,
    int       nnz,
    int       nnzLocal,
    int       numColLocal,
    int*      colptrLocal,
    int*      rowindLocal,
    double*   nzvalLocal,
    MPI_Comm  comm );



// *********************************************************************
// The following routines belong to the second version of the interface
// *********************************************************************

typedef intptr_t  PPEXSIPlan;

typedef struct {
    double        temperature;  
    double        gap;
    double        deltaE;
    int           numPole;
    int           isInertiaCount;
    int           maxPEXSIIter;
    double        muMin0;
    double        muMax0;
    double        mu0;
    double        muInertiaTolerance;
    double        muInertiaExpansion;
    double        muPEXSISafeGuard;
    double        numElectronPEXSITolerance;
    int           matrixType;
    int           isSymbolicFactorize;
    int           isConstructCommPattern;
    int           ordering;
    int           rowOrdering;
    int           npSymbFact;
    int           symmetric;
    int           transpose;
    int           verbosity;
} PPEXSIOptions;


void PPEXSISetDefaultOptions(
    PPEXSIOptions*   options );


PPEXSIPlan PPEXSIPlanInitialize(
    MPI_Comm      comm,
    int           numProcRow, 
    int           numProcCol,
    int           outputFileIndex,
    int*          info );


void PPEXSILoadRealSymmetricHSMatrix(
    PPEXSIPlan    plan,
    PPEXSIOptions options,
    int           nrows,                        
    int           nnz,                          
    int           nnzLocal,                     
    int           numColLocal,                  
    int*          colptrLocal,                  
    int*          rowindLocal,                  
    double*       HnzvalLocal,                  
    int           isSIdentity,                  
    double*       SnzvalLocal,
    int*          info );

void PPEXSISymbolicFactorizeRealSymmetricMatrix(
    PPEXSIPlan        plan,
    PPEXSIOptions     options,
    int*              info );

void PPEXSISymbolicFactorizeComplexSymmetricMatrix(
    PPEXSIPlan        plan,
    PPEXSIOptions     options,
    int*              info );


void PPEXSIInertiaCountRealSymmetricMatrix(
    /* Input parameters */
    PPEXSIPlan        plan,
    PPEXSIOptions     options,
    int               numShift,
    double*           shiftList,
    /* Output parameters */
    double*           inertiaList,
    int*              info );









void PPEXSILoadRealUnsymmetricHSMatrix(
    PPEXSIPlan    plan,
    PPEXSIOptions options,
    int           nrows,                        
    int           nnz,                          
    int           nnzLocal,                     
    int           numColLocal,                  
    int*          colptrLocal,                  
    int*          rowindLocal,                  
    double*       HnzvalLocal,                  
    int           isSIdentity,                  
    double*       SnzvalLocal,
    int*          info );

void PPEXSISymbolicFactorizeRealUnsymmetricMatrix(
    PPEXSIPlan        plan,
    PPEXSIOptions     options,
    double*           AnzvalLocal,                  
    int*              info );

void PPEXSISymbolicFactorizeComplexUnsymmetricMatrix(
    PPEXSIPlan        plan,
    PPEXSIOptions     options,
    double*           AnzvalLocal,                  
    int*              info );


/*
void PPEXSIInertiaCountRealUnsymmetricMatrix(
    PPEXSIPlan        plan,
    PPEXSIOptions     options,
    int               numShift,
    double*           shiftList,
    double*           inertiaList,
    int*              info );
*/












void PPEXSICalculateFermiOperatorReal(
    PPEXSIPlan        plan,
    PPEXSIOptions     options,
    double            mu,
    double            numElectronExact,
    double*           numElectronPEXSI,
    double*           numElectronDrvMuPEXSI,
    int*              info );


void PPEXSISelInvRealSymmetricMatrix (
    PPEXSIPlan        plan,
    PPEXSIOptions     options,
    double*           AnzvalLocal,                  
    double*           AinvnzvalLocal,
    int*              info );


void PPEXSISelInvComplexSymmetricMatrix (
    PPEXSIPlan        plan,
    PPEXSIOptions     options,
    double*           AnzvalLocal,                  
    double*           AinvnzvalLocal,
    int*              info );


void PPEXSISelInvRealUnsymmetricMatrix (
    PPEXSIPlan        plan,
    PPEXSIOptions     options,
    double*           AnzvalLocal,                  
    double*           AinvnzvalLocal,
    int*              info );


void PPEXSISelInvComplexUnsymmetricMatrix (
    PPEXSIPlan        plan,
    PPEXSIOptions     options,
    double*           AnzvalLocal,                  
    double*           AinvnzvalLocal,
    int*              info );



void PPEXSIDFTDriver(
    PPEXSIPlan        plan,
    PPEXSIOptions     options,
    double            numElectronExact,
                double*           muPEXSI,
                double*           numElectronPEXSI,
    double*           muMinInertia,
                double*           muMaxInertia,
                int*              numTotalInertiaIter,
                int*              numTotalPEXSIIter,
    int*              info );

void PPEXSIDFTDriver2(
    PPEXSIPlan        plan,
    PPEXSIOptions     options,
    double            numElectronExact,
                double*           muPEXSI,
                double*           numElectronPEXSI,
    double*           muMinInertia,
                double*           muMaxInertia,
                int*              numTotalInertiaIter,
    int*              info );

void PPEXSIRetrieveRealSymmetricDFTMatrix(
    PPEXSIPlan        plan,
                double*      DMnzvalLocal,
                double*     EDMnzvalLocal,
                double*     FDMnzvalLocal,
    double*     totalEnergyH,
    double*     totalEnergyS,
    double*     totalFreeEnergy,
    int*              info );




void PPEXSIPlanFinalize( 
    PPEXSIPlan plan, 
    int*       info );

void PPEXSIGetPoleDM( 
    double*       zshift,
    double*       zweight,
    int           Npole,
    double        temp,
    double        gap,
    double        deltaE,
    double        mu );

void PPEXSIGetPoleEDM( 
    double*       zshift,
    double*       zweight,
    int           Npole,
    double        temp,
    double        gap,
    double        deltaE,
    double        mu );

void PPEXSIGetPoleFDM( 
    double*       zshift,
    double*       zweight,
    int           Npole,
    double        temp,
    double        gap,
    double        deltaE,
    double        mu );

#ifdef __cplusplus
}// extern "C"
#endif

#endif // _PEXSI_C_PEXSI_INTERFACE_H_