104
Total energy:!3
MD| Potential energy!5
Total energy \[eV\]:!4
Ideal and single determinant!8
BSSE-free interaction energy:!5
Average Energy !4
Total Energy               =!4
VIB|Frequency !3
PINT| Total energy = !5
BAND TOTAL ENERGY \[au\] !6
ENERGY| Total FORCE_EVAL!9
B2(T) =!4
sparseness function f2 =!5
CheckSum Shifts =!4
CheckSum NICS =!4
CheckSum Chi =!4
Total=!8
MS| TRACKED FREQUENCY!6
CheckSum splines =!4
epr|TOT:checksum!2
VIB| !3
PW exchange energy!5
Total Spread!5
DFT+U energy:!3
Local Curvature            =!4
Total electronic charge (G-space):!6
Total electronic charge (R-space):!5
Total spin density (R-space)           :!6
Heat of formation \[kcal/mol\]:!5
HOMO - LUMO gap \[eV\]!7
STRESS| 1/3 Trace!4
MD| Potential energy!6
Dispersion energy:!3
ISSC| all operator: CheckSum =!6
Energy components!7
ISSC| response: CheckSum =!5
TDDFPT : CheckSum  =!5
ISSC| CheckSum K =!5
X=!2
HELIUM| Total energy = !5
Total charge and spin!9
DEBUG| Sum of differences!5
SUM OF CORE FORCES !8
SUM OF SHELL FORCES !8
PRM01!2
Final value !6
SUMMARY:: Number of molecule kinds found:!7
E(Fermi): !3
Total Multiplication !9
Direct MP2 Canonical Energy =!6
RESP       1!4
Band gap: !4
Exchange-correlation energy: !3
GRAND TOTAL FORCE !7
BASOPT| Total residuum value: !5
Final value of function !6
Emp2-RI = !3
Final checksums !3
GLBOPT| Lowest reported potential energy !7
POLAR| xx,yy,zz !3
POWELL| Final value of function !6
Gibbs energy correction !6
\ \ C         !2
\ \ C         !3
\ \ C         !4
HF Etotal !3
Energy Level: !9
TDDFPT|[[:space:]]*1 !3
Log(1-CN):!10
MD| Temperature \[K\]   !4
Current value of constraint !6
SUM OF ATOMIC FORCES !8
Diabatic electronic coupling (rotation!6
Diabatic electronic coupling (wfn !7
Charge transfer energy!6
Diabatic electronic coupling (Lowdin!6
Ground state energy!4
GW HOMO-LUMO gap (eV)!5
Beta GW HOMO-LUMO gap (eV)!6
IC HOMO-LUMO gap (eV)!5
HOMO SCF Cycle:     4!9
DEBUG| Sum of differences:!5
1\[\ \ \ 1\]\ -\ 2\[\ \ \ 1\]!7
Ionization potential of the excited atom:!7
( SIRIUS ) !9
DIPOLE : CheckSum  =!5
POLAR : CheckSum  =!5
XAS excitation energy (eV): !7
Electronic density on regular grids:!7
Final localization: !3
Ionization potentials for XPS !8
FCIDUMP| Checksum: !3
SPGR| SPACE GROUP NUMBER: !5
KS CSR write| !4
Fermi energy: !3
APT |   1  2  !7
r(1) !3
GW bandgap (eV) !4
Total Spread (Berry) : !6
NVP |   1  2  !8
Alpha GW direct gap !9
Beta GW direct gap !9
GW+SOC bandgap (eV) !4
Ground state stabilisation: !4
#
# these are the tests the can be selected for regtesting.
# do regtest will grep for test_grep (first column) and look if the numeric value
# at column test_col (second col) changes with respect to the reference.
# the test number in TEST_FILES corresponds to the lines in this file.
#
#
# the format of the TEST_TYPES file is (notice the '!' as a field separator, to allow
# for spaces in the test_grep)
#
# Ntest_types
# test_grep_1 ! test_col_1
# test_grep_2 ! test_col_2
# ....
# followed by comment lines
#
