Explanation of the sample output

The important features of the output file are listed here by line number. The line numbers were added for clarity and are not produced by the program.

Line 6:

Title of run, from the first line of input file.

Line 17:

Version of QuantuMagiC you are using.

Lines 53 and 54:

Memory requirements. If the system you are running exceeds the internal limits of the program then you will need to change the internal limits to satisfy the total memory as listed here.

Lines 71 to 75:

Atomic geometry information, electron-nucleus Jastrow parameters and number of atomic orbitals listed.

Lines 84 to 121:

Atomic basis set information. The program uses unnormalized AOs, i.e. the normalization will be absorbed into the MO coefficients. The unnormalization constants for each AO are listed here.

Lines 132 to 136:

Number of nuclei, electrons, atomic orbitals and nuclear potential energy. Always check for accuracy.

Lines 144 to 175:

Unnormalized MO coefficients. These are the input coefficients multiplied by the unnormalization constants.

Lines 178 to 183:

Number of Slater determinants, MOs, electronic charge, multiplicity, etc. The program calculates these from the input. Make sure to check these for accuracy.

Lines 200 to 204:

Average cusp conditions. The program uses the SCF density to compute the average derivative at the nuclei. The value listed under `` DIFF'' should be used as $\lambda$ of the electron-nuclear Jastrow.

Lines 207 to 217:

If the MOs are being splined then information about the procedure is printed here. If the FIXCUSP directive is specified then the MO cusps are printed.

Lines 222 to 234:

Monte Carlo and other run parameters.

Lines 239 to 274:

If the effective core potential approximation is used, then the ECP data for each atom is listed here.

Lines 283 to 305:

If the SMBH correlation function is used the parameters are given here.

Line 311:

Description of how the ensemble was generated.

Lines 315-325:

Description of the method used, time step and block times.

Line 331:

Title of run which generated the XX file that was read in.

Line 331:

If there are not enough walkers in the XX file then the number copied is listed here.

Lines 335 to 345:

Information about the walk printed during the run. This output can be eliminated by setting PRINT 0. This information is also saved in the file qmc.log.

Line 351:

Number of block completed and CPU time in minutes.

Lines 353 to 367:

Summary of block and total energies.

Line 373:

The final energy.

Line 374:

The variance of the energy.

Liness 381 to 399:

Summary of various quantities computed during the walk.

Lines 402 to 407:

The variance of the local energy of the trial function.

Lines 414 to 439:

If MOMENTS is specified the electronic properties are listed here.

Lines 443 to 465:

Error bar analysis section. See Sec. 2.5

Lines 470 to 473:

Summary of the results of this run.

Line 475:

Statement that the internal program memory check was OK. If memory was corrupted (i.e. contents of one array were written beyond its boundaries) it would give an error message here.

Line 476:

Final time and date.