Searched refs:homo_lumo (Results 1 – 4 of 4) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_scf_post_tb.F | 183 REAL(KIND=dp), DIMENSION(2, 2) :: homo_lumo local 568 homo_lumo(ispin, 1) = mo_eigenvalues(homo) 1528 REAL(KIND=dp) :: homo_lumo(2, 2) local 1557 homo_lumo(ispin, 1) = mo_eigenvalues(shomo)
|
H A D | qs_scf_post_gpw.F | 252 REAL(KIND=dp) :: gap, homo_lumo(2, 2) local 464 homo_lumo(ispin, 1) = mo_eigenvalues(homo) 592 homo_lumo(ispin, 2) = unoccupied_evals(ispin)%array(1) 635 gap = homo_lumo(ispin, 2) - homo_lumo(ispin, 1)
|
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_scf_post_tb.F | 177 REAL(KIND=dp), DIMENSION(2, 2) :: homo_lumo local 548 homo_lumo(ispin, 1) = mo_eigenvalues(homo) 1505 REAL(KIND=dp) :: homo_lumo(2, 2) local 1534 homo_lumo(ispin, 1) = mo_eigenvalues(shomo)
|
H A D | qs_scf_post_gpw.F | 250 REAL(KIND=dp) :: gap, homo_lumo(2, 2) local 462 homo_lumo(ispin, 1) = mo_eigenvalues(homo) 590 homo_lumo(ispin, 2) = unoccupied_evals(ispin)%array(1) 633 gap = homo_lumo(ispin, 2) - homo_lumo(ispin, 1)
|