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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>
#include <memory.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 = 10001;
// Matrix storage types
#define MATRIX_STORAGE_TYPE_FULL 1
#define MATRIX_STORAGE_TYPE_TRIANGLE 2
struct ShellSpecStruct_old_{
int noOfContr;
ergo_real coeffList[MAX_NO_OF_CONTR_GAUSSIANS];
ergo_real exponentList[MAX_NO_OF_CONTR_GAUSSIANS];
ergo_real sizeList[MAX_NO_OF_CONTR_GAUSSIANS];
ergo_real extent;
ergo_real centerCoords[3]; /* x0, y0, z0 */
int shellType;
int shell_ID;
int noOfBasisFuncs;
int startIndexInMatrix; /* start index in density matrix */
};
typedef struct ShellSpecStruct_old_ ShellSpecStruct_old;
typedef struct
{
int noOfShells;
int noOfBasisFuncs;
int noOfDensityMatrices;
int fileSizeInBytes;
} densityFileHeaderStruct_old;
struct ShellSpecStruct_new_{
ergo_real coeffList[MAX_NO_OF_CONTR_GAUSSIANS];
ergo_real exponentList[MAX_NO_OF_CONTR_GAUSSIANS];
ergo_real sizeList[MAX_NO_OF_CONTR_GAUSSIANS];
ergo_real extent;
ergo_real centerCoords[3]; /* x0, y0, z0 */
int noOfContr;
int shellType;
int shell_ID;
int noOfBasisFuncs;
int startIndexInMatrix; /* start index in density matrix */
int dummy; /* padding to make sure the size of this structure is a multiple of 8 bytes */
};
typedef struct ShellSpecStruct_new_ ShellSpecStruct_new;
typedef struct
{
int densityFileVersion;
int typeOfMatrixStorage;
int noOfShells;
int noOfBasisFuncs;
int noOfDensityMatrices;
int matrixSize_1;
int matrixSize_2;
int fileSizeInBytes;
} densityFileHeaderStruct_new;
static void
ddf_store_triangular_matrix(char* p, int n, const ergo_real* matrix)
{
ergo_real* resultPtr = (ergo_real*)p;
int i, j;
int count = 0;
for(i = 0; i < n; i++)
for(j = i; j < n; j++)
{
resultPtr[count] = matrix[i*n+j];
count++;
}
}
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 version 1.0\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;
}
int fileSize_expected_old =
sizeof(densityFileHeaderStruct_old) +
nShells * sizeof(ShellSpecStruct_old) +
noOfDensityMatrices * n * n * sizeof(ergo_real);
if(fileSize_expected_old != fileSize_old)
{
printf("error: (fileSize_expected_old != fileSize_old)");
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);
ShellSpecStruct_old* shellList_old = (ShellSpecStruct_old*)p;
p += nShells * sizeof(ShellSpecStruct_old);
ergo_real* matrixPtr_1_old = NULL;
ergo_real* matrixPtr_2_old = NULL;
matrixPtr_1_old = (ergo_real*)p;
p += n*n*sizeof(ergo_real);
if(noOfDensityMatrices == 2)
{
matrixPtr_2_old = (ergo_real*)p;
p += n*n*sizeof(ergo_real);
}
if((p - buffer_old) != fileSize_old)
{
printf("error: ((p - buffer_old) != fileSize_old)\n");
return -1;
}
int tringularMatrixStorageSize = sizeof(ergo_real) * n * (n+1) / 2;
int fileSize_new =
sizeof(densityFileHeaderStruct_new) +
nShells * sizeof(ShellSpecStruct_new) +
noOfDensityMatrices * tringularMatrixStorageSize;
// allocate buffer for new density description
char* buffer_new = (char*)malloc(fileSize_new);
if(buffer_new == NULL)
{
printf("error in malloc.\n");
return -1;
}
memset(buffer_new, 0, fileSize_new);
p = buffer_new;
densityFileHeaderStruct_new densityFileHeader_new;
densityFileHeader_new.densityFileVersion = DENSITY_FILE_VERSION_NUMBER;
densityFileHeader_new.typeOfMatrixStorage = MATRIX_STORAGE_TYPE_TRIANGLE;
densityFileHeader_new.noOfShells = nShells;
densityFileHeader_new.noOfBasisFuncs = n;
densityFileHeader_new.noOfDensityMatrices = noOfDensityMatrices;
densityFileHeader_new.matrixSize_1 = tringularMatrixStorageSize;
if(noOfDensityMatrices == 2)
densityFileHeader_new.matrixSize_2 = tringularMatrixStorageSize;
else
densityFileHeader_new.matrixSize_2 = 0;
densityFileHeader_new.fileSizeInBytes = fileSize_new;
// do header
memcpy(p, &densityFileHeader_new, sizeof(densityFileHeaderStruct_new));
p += sizeof(densityFileHeaderStruct_new);
// do shell list
ShellSpecStruct_new* shellList_new = (ShellSpecStruct_new*)p;
int i;
for(i = 0; i < nShells; i++)
{
int j;
for(j = 0; j < MAX_NO_OF_CONTR_GAUSSIANS; j++)
{
shellList_new[i].coeffList[j] = shellList_old[i].coeffList[j];
shellList_new[i].exponentList[j] = shellList_old[i].exponentList[j];
shellList_new[i].sizeList[j] = shellList_old[i].sizeList[j];
}
shellList_new[i].extent = shellList_old[i].extent;
for(j = 0; j < 3; j++)
shellList_new[i].centerCoords[j] = shellList_old[i].centerCoords[j];
shellList_new[i].noOfContr = shellList_old[i].noOfContr;
shellList_new[i].shellType = shellList_old[i].shellType;
shellList_new[i].shell_ID = shellList_old[i].shell_ID;
shellList_new[i].noOfBasisFuncs = shellList_old[i].noOfBasisFuncs;
shellList_new[i].startIndexInMatrix = shellList_old[i].startIndexInMatrix;
shellList_new[i].dummy = 0;
} // END FOR i
p += nShells*sizeof(ShellSpecStruct_new);
// do density matrices
ddf_store_triangular_matrix(p, n, matrixPtr_1_old);
p += tringularMatrixStorageSize;
if(noOfDensityMatrices == 2)
{
ddf_store_triangular_matrix(p, n, matrixPtr_2_old);
p += tringularMatrixStorageSize;
}
if((p - buffer_new) != fileSize_new)
{
printf("error: ((p - buffer_new) != fileSize_new)\n");
return -1;
}
// OK, buffer_new is complete, time to write it to file.
// 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;
}
int noOfBytesWritten = (int)fwrite(buffer_new, 1, fileSize_new, f_out);
fclose(f_out);
if(noOfBytesWritten != fileSize_new)
{
printf("error in fwrite, fileSize_new = %i, noOfBytesWritten = %i",
fileSize_new, noOfBytesWritten);
return -1;
}
ergo_free(buffer_old);
ergo_free(buffer_new);
printf("OK, density description file '%s' created, %i bytes.\n", fileName_new, fileSize_new);
return 0;
}
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