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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
#include <stdio.h>
#include <stdlib.h>
#include <stdio.h>
typedef double ergo_real;
#define MAX_NO_OF_CONTR_GAUSSIANS 20
#define ergo_malloc malloc
#define ergo_free free
const int DENSITY_FILE_VERSION_NUMBER_OLD = 10001;
const int DENSITY_FILE_VERSION_NUMBER_NEW = 10002;
typedef struct
{
int densityFileVersion;
int typeOfMatrixStorage;
int noOfShells;
int noOfBasisFuncs;
int noOfDensityMatrices;
int matrixSize_1;
int matrixSize_2;
int fileSizeInBytes;
} densityFileHeaderStruct_old;
typedef struct
{
int densityFileVersion;
int typeOfMatrixStorage;
int noOfShells;
int noOfBasisFuncs;
int noOfDensityMatrices;
int dummy_int;
double matrixSize_1;
double matrixSize_2;
double fileSizeInBytes;
} densityFileHeaderStruct_new;
int main(int argc, char* argv[])
{
if(argc != 3)
{
printf("usage: ./x old_density_file new_density_file\n");
return 0;
}
printf("standalone_density_file_conversion_program_2 version 1.1\n");
char* fileName_old = argv[1];
char* fileName_new = argv[2];
// open old density file
FILE* f_in = fopen(fileName_old, "rb");
if(f_in == NULL)
{
printf("error opening file '%s'\n", fileName_old);
return -1;
}
// check file size
fseeko(f_in, 0L, SEEK_END);
off_t fileSize_old = ftello(f_in);
if(fileSize_old < sizeof(densityFileHeaderStruct_old))
{
printf("error: (fileSize_old < sizeof(densityFileHeaderStruct_old))\n");
return -1;
}
fseeko(f_in, 0L, SEEK_SET);
char* buffer_old = (char*)ergo_malloc(fileSize_old);
if(buffer_old == NULL)
{
printf("error in malloc.\n");
return -1;
}
size_t readsz_old = fread(buffer_old, 1, fileSize_old, f_in);
fclose(f_in);
if(readsz_old != fileSize_old)
{
printf("error reading file '%s'\n", fileName_old);
ergo_free(buffer_old);
return -1;
}
// OK, old density file contents are now in buffer_old.
densityFileHeaderStruct_old* headerPtr_old = (densityFileHeaderStruct_old*)buffer_old;
if(headerPtr_old->fileSizeInBytes != fileSize_old)
{
printf("error: (headerPtr_old->fileSizeInBytes != fileSize_old)\n");
return -1;
}
int noOfDensityMatrices = headerPtr_old->noOfDensityMatrices;
if(noOfDensityMatrices != 1 && noOfDensityMatrices != 2)
{
printf("error: (noOfDensityMatrices != 1 && noOfDensityMatrices != 2)\n");
return -1;
}
int n = headerPtr_old->noOfBasisFuncs;
int nShells = headerPtr_old->noOfShells;
printf("nShells = %i, n = %i\n", nShells, n);
if(n <= 0 || nShells <= 0)
{
printf("error: (n <= 0 || nShells <= 0)\n");
return -1;
}
printf("OK, file '%s' seems to contain a proper old-style density description, noOfDensityMatrices = %i\n",
fileName_old, noOfDensityMatrices);
printf("Now attempting to create new density description file '%s'\n", fileName_new);
char* p = buffer_old + sizeof(densityFileHeaderStruct_old);
densityFileHeaderStruct_new densityFileHeader_new;
densityFileHeader_new.densityFileVersion = DENSITY_FILE_VERSION_NUMBER_NEW;
densityFileHeader_new.typeOfMatrixStorage = headerPtr_old->typeOfMatrixStorage;
densityFileHeader_new.noOfShells = headerPtr_old->noOfShells;
densityFileHeader_new.noOfBasisFuncs = headerPtr_old->noOfBasisFuncs;
densityFileHeader_new.noOfDensityMatrices = headerPtr_old->noOfDensityMatrices;
densityFileHeader_new.matrixSize_1 = (double)headerPtr_old->matrixSize_1;
densityFileHeader_new.matrixSize_2 = (double)headerPtr_old->matrixSize_2;
densityFileHeader_new.fileSizeInBytes = (double)(headerPtr_old->fileSizeInBytes + sizeof(densityFileHeaderStruct_new) - sizeof(densityFileHeaderStruct_old));
// write to file
FILE* f_out = fopen(fileName_new, "wb");
if(f_out == NULL)
{
printf("error opening file '%s' for writing\n", fileName_new);
return -1;
}
size_t noOfBytesWritten_1 = fwrite(&densityFileHeader_new, 1, sizeof(densityFileHeaderStruct_new), f_out);
if(noOfBytesWritten_1 != sizeof(densityFileHeaderStruct_new))
{
printf("error in fwrite\n");
return -1;
}
int restSize = densityFileHeader_new.fileSizeInBytes - sizeof(densityFileHeaderStruct_new);
size_t noOfBytesWritten_2 = fwrite(p, 1, restSize, f_out);
if(noOfBytesWritten_2 != restSize)
{
printf("error in fwrite\n");
return -1;
}
fclose(f_out);
ergo_free(buffer_old);
printf("OK, density description file '%s' created, %i bytes.\n", fileName_new, (int)densityFileHeader_new.fileSizeInBytes);
return 0;
}
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