TEST_TYPES

124
Total energy:!3
MD| Potential energy!5
Total energy \[eV\]:!4
Ideal and single determinant!8
BSSE-free interaction energy:!5
Average Energy !4
OPT| Total energy \[hartree\]!5
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
OPT| 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
FORCES| Total core particle force !6
FORCES| Total shell particle force !6
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
FORCES| Grand total force !6
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
FORCES| Total atomic force !5
Diabatic electronic coupling (rotation!6
Diabatic electronic coupling (wfn !7
Charge transfer energy!6
Diabatic electronic coupling (Lowdin!6
Ground state energy!4
G0W0 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
Total FORCE_EVAL ( SIRIUS ) energy!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
TDDFT+SOC !5
G0W0 direct band gap !6
SCF+SOC direct band gap !6
G0W0+SOC direct band gap !6
BSE|                1       Singlet          -TDA- !5
BSE|                1       Singlet         -ABBA- !5
HOMO-LUMO gap in evGW0 iteration  3 (eV)!8
HOMO-LUMO gap in evGW iteration  3 (eV)!8
BSE|             1     -TDA- !7
BSE|             1    -ABBA- !7
MOMENTS_TRACE_RE|     0.10000000E+000!3
MOMENTS_TRACE_IM|     0.10000000E+000!3
MOMENTS_TRACE_RE|     0.20000000E+000!3
POLARIZABILITY|     0.32436607E+002!4
DEBUG:: Total Force !6
SMEAGOL| Number of electrons: !5
BSE|             3     -TDA-                2 !5
BSE|             3    -ABBA-                2 !5
BSE|DEBUG| Exciton descriptor d_exc with TDA for n=1 is !10
BSE|DEBUG| Exciton descriptor d_exc without TDA for n=1 is !10
#
# 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
#