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Update test types for revised MD output
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mkrack committed Oct 14, 2020
1 parent 61b146e commit e76148c
Showing 1 changed file with 3 additions and 3 deletions.
6 changes: 3 additions & 3 deletions tests/TEST_TYPES
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Total energy:!3
POTENTIAL ENERGY!4
MD| Potential energy!5
Total energy \[eV\]:!4
Ideal and single determinant!8
BSSE-free interaction energy:!5
Expand Down Expand Up @@ -30,7 +30,7 @@ Total spin density (R-space) :!6
Heat of formation \[kcal/mol\]:!5
HOMO - LUMO gap \[eV\]!7
1/3 Trace(stress tensor):!4
POTENTIAL ENERGY!5
MD| Potential energy!6
Dispersion energy:!3
ISSC| all operator: CheckSum =!6
Energy components!7
Expand Down Expand Up @@ -68,7 +68,7 @@ HF Etotal !3
Energy Level: !9
TDDFPT|[[:space:]]*1 !3
Log(1-CN):!10
\ TEMPERATURE \[K\] !4
MD| Temperature \[K\] !4
Current value of constraint !6
SUM OF ATOMIC FORCES !8
Diabatic electronic coupling (rotation!6
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