Searched refs:nfrag_spins (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_cdft_methods.F | 973 nelectron_total, nfrag_spins local
1012 nfrag_spins = 1
1028 nfrag_spins = 2
1034 ALLOCATE (cdft_control%fragments(nfrag_spins, 2))
1035 ALLOCATE (rho_frag(nfrag_spins))
1059 DO i = 1, nfrag_spins
1096 ALLOCATE (cdft_control%charges_fragment(cdft_control%natoms, nfrag_spins))
1097 DO i = 1, nfrag_spins
1104 DO i = 1, nfrag_spins
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_cdft_methods.F | 972 nelectron_total, nfrag_spins local
1011 nfrag_spins = 1
1027 nfrag_spins = 2
1033 ALLOCATE (cdft_control%fragments(nfrag_spins, 2))
1034 ALLOCATE (rho_frag(nfrag_spins))
1058 DO i = 1, nfrag_spins
1095 ALLOCATE (cdft_control%charges_fragment(cdft_control%natoms, nfrag_spins))
1096 DO i = 1, nfrag_spins
1103 DO i = 1, nfrag_spins
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