4.3.28. tmpvec.dat

When ReStart=1, 2 in a CalcMod file, vectors after the calculation stops at an indicated step are outputted. The file format is of the binary type. An example of the file format is as follows.

File name

• Lanczos method: ##_tmpvec_rank_$$.dat

• TPQ and LOBPCG method: ##_tmpvec_set_&&_rank_$$.dat .

## indicates [string02] in a ModPara file, and $$ is the number of rank. && is the sampling number for the TPQ calculation.

File format

This file is written through the following source code (a little different from the actual \({\mathcal H}\Phi\) source).

Lanczos

fp = fopen("zvo_tmpvec_rank_0.dat", "wb");
fwrite(&number_of_interations, sizeof(int), 1,fp);
fwrite(&local_size, sizeof(unsigned long int),1,fp);
fwrite(&last_vector[0], sizeof(complex double),local_size+1, fp);
fwrite(&second_last_vector[0], sizeof(complex double),local_size+1, fp);
fclose(fp);

TPQ and LOBPCG

fp = fopen("zvo_tmpvec_set_0_rank_0.dat", "wb");
fwrite(&number_of_interations, sizeof(int), 1,fp);
fwrite(&local_size, sizeof(unsigned long int),1,fp);
fwrite(&last_vector[0], sizeof(complex double),local_size+1, fp);
fclose(fp);

where number_of_interations is the number of iterations, local_size is the size of eigenvector (if MPI is used, it differs from the dimension of the Hilbert space), last_vector is the vector at the last iteration and second_last_vector is the vector at the second last iteration.

Note: The fist component of last_vector and second_last_vector (last_vector[0] and second_last_vector[0]) are not used for calculation.