Searched refs:nelectron_tot (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | mixed_cdft_methods.F | 1183 REAL(KIND=dp) :: c(2), eps_occupied, nelectron_tot, & local
1327 nelectron_tot = SUM(mixed_cdft%occupations(1, ispin)%array(1:nmo))
1329 … IF (ABS(SUM(mixed_cdft%occupations(istate, ispin)%array(1:nmo)) - nelectron_tot) .GT. 1.0E-4_dp) &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | mixed_cdft_methods.F | 1182 REAL(KIND=dp) :: c(2), eps_occupied, nelectron_tot, & local
1326 nelectron_tot = SUM(mixed_cdft%occupations(1, ispin)%array(1:nmo))
1328 … IF (ABS(SUM(mixed_cdft%occupations(istate, ispin)%array(1:nmo)) - nelectron_tot) .GT. 1.0E-4_dp) &
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