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Searched refs:nshell_tot (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dforce_fields_all.F2363 nshell_tot local
2376 nshell_tot = 0
2406 nshell_tot = nshell_tot + natom
2427 IF (iw > 0) WRITE (iw, *) "Total number of particles with a shell :: ", nshell_tot
2432 IF (nshell_tot > 0) THEN
2436 CALL allocate_particle_set(shell_particle_set, nshell_tot)
2437 CALL allocate_particle_set(core_particle_set, nshell_tot)
2461 CPASSERT(counter == nshell_tot)
2470 IF (nshell_tot > 0) THEN
2533 CPASSERT(first_shell - 1 == nshell_tot)
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dforce_fields_all.F2363 nshell_tot local
2376 nshell_tot = 0
2406 nshell_tot = nshell_tot + natom
2427 IF (iw > 0) WRITE (iw, *) "Total number of particles with a shell :: ", nshell_tot
2432 IF (nshell_tot > 0) THEN
2436 CALL allocate_particle_set(shell_particle_set, nshell_tot)
2437 CALL allocate_particle_set(core_particle_set, nshell_tot)
2461 CPASSERT(counter == nshell_tot)
2470 IF (nshell_tot > 0) THEN
2533 CPASSERT(first_shell - 1 == nshell_tot)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/doc/
H A Dbasis.doc32 nshell_tot:: total number of shells (in the normal sense).
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/doc/
H A Dbasis.doc32 nshell_tot:: total number of shells (in the normal sense).