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

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Datom_fit.F1903 CPASSERT(num_pol*num_gau > 0)
1905 ALLOCATE (co(num_pol + 1, num_gau), x(num_pol*num_gau + num_gau))
1919 ostate%nvar = num_pol*num_gau + num_gau
1920 DO i = 1, num_gau
1927 CALL putvar(x, co, num_pol, num_gau)
1951 CALL getvar(x, co, num_pol, num_gau)
1952 CALL kgpot_fit(density, num_gau, num_pol, co, ostate%f)
1968 CALL getvar(x, co, num_pol, num_gau)
1976 DO ig = 1, num_gau
1984 WRITE (iw, *) num_gau, num_pol
[all …]
H A Datom_energy.F88 nder, nr_gh, num_gau, num_gto, num_pol, reltyp, zcore, zval, zz local
375 … CALL section_vals_val_get(atom_section, "PRINT%FIT_KGPOT%NUM_GAUSSIAN", i_val=num_gau)
378 … CALL atom_fit_kgpot(atom_info(in, im)%atom, num_gau, num_pol, iw, powell_section=powell_section)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Datom_fit.F1903 CPASSERT(num_pol*num_gau > 0)
1905 ALLOCATE (co(num_pol + 1, num_gau), x(num_pol*num_gau + num_gau))
1919 ostate%nvar = num_pol*num_gau + num_gau
1920 DO i = 1, num_gau
1927 CALL putvar(x, co, num_pol, num_gau)
1951 CALL getvar(x, co, num_pol, num_gau)
1952 CALL kgpot_fit(density, num_gau, num_pol, co, ostate%f)
1968 CALL getvar(x, co, num_pol, num_gau)
1976 DO ig = 1, num_gau
1984 WRITE (iw, *) num_gau, num_pol
[all …]
H A Datom_energy.F88 nder, nr_gh, num_gau, num_gto, num_pol, reltyp, zcore, zval, zz local
375 … CALL section_vals_val_get(atom_section, "PRINT%FIT_KGPOT%NUM_GAUSSIAN", i_val=num_gau)
378 … CALL atom_fit_kgpot(atom_info(in, im)%atom, num_gau, num_pol, iw, powell_section=powell_section)