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Print virtual orbital information with OT only after SCF convergence

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Matthias Krack 2024-01-19 11:23:40 +01:00
parent d9ee689e39
commit 22538ecd34
1 changed files with 8 additions and 7 deletions
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15
src/qs_scf_output.F
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@ -301,13 +301,6 @@ CONTAINS
CPABORT("The OT method is not implemented for k points")
END IF
IF (.NOT. final_mos) THEN
message = "The MO information for unoccupied MOs is only calculated after "// &
"SCF convergence is achieved when the orbital transformation (OT) "// &
"method is used"
CPWARN(TRIM(message))
END IF
matrix_ks => ks(ispin)%matrix
matrix_s => s(1)%matrix
@ -340,6 +333,14 @@ CONTAINS
CPASSERT(ASSOCIATED(mo_index_range))
numo = MIN(mo_index_range(2) - homo, nao - homo)
IF (.NOT. final_mos) THEN
numo = 0
message = "The MO information for unoccupied MOs is only calculated after "// &
"SCF convergence is achieved when the orbital transformation (OT) "// &
"method is used"
CPWARN(TRIM(message))
END IF
! Calculate the unoccupied MO set (umo_set) with OT if needed
IF (numo > 0) THEN