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Speedup NEWTON-X regtests

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This commit is contained in:
Ole Schütt 2022-06-08 10:35:58 +02:00 • committed by Ole Schütt
parent 2a93ef06ad
commit 6c59600c85
4 changed files with 7 additions and 45 deletions
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2
tests/QS/regtest-gpw-9/TEST_FILES
View file

@ -7,5 +7,5 @@ h2o_frozen_GRRM.inp 8 8.0E-06
#
C2H4_SCINE.inp 1 1.0E-12 -13.137211552407610
h2o_SCINE.inp 8 8.0E-06 1465.672
h2o_NEWTONX.inp 8 8.0E-06 1554.311
h2o_NEWTONX.inp 8 8.0E-06 1447.380
#EOF

34
tests/QS/regtest-gpw-9/h2o_NEWTONX.inp
View file

@ -8,37 +8,21 @@
METHOD Quickstep
&DFT
&QS
METHOD GPW
METHOD xTB
&END QS
&SCF
SCF_GUESS restart
SCF_GUESS MOPAC
&OT
PRECONDITIONER FULL_ALL
MINIMIZER DIIS
&END OT
&OUTER_SCF
MAX_SCF 900
MAX_SCF 10
EPS_SCF 1.0E-8
&END OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-8
&END SCF
POTENTIAL_FILE_NAME POTENTIAL_UZH
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
BASIS_SET_FILE_NAME BASIS_ccGRB_UZH
BASIS_SET_FILE_NAME BASIS_ADMM_UZH
&MGRID
CUTOFF 600
REL_CUTOFF 60
&END MGRID
&POISSON
PERIODIC NONE
POISSON_SOLVER WAVELET
&END
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
@ -54,19 +38,7 @@
&TOPOLOGY
&CENTER_COORDINATES T
&END
NATOMS 3
CONNECTIVITY OFF
&END TOPOLOGY
&KIND H
BASIS_SET AUX_FIT admm-dzp-q1
BASIS_SET ORB DZVP-MOLOPT-PBE0-GTH-q1
POTENTIAL GTH-PBE0-q1
&END KIND
&KIND O
BASIS_SET AUX_FIT admm-dzp-q6
BASIS_SET ORB DZVP-MOLOPT-PBE0-GTH-q6
POTENTIAL GTH-PBE0-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&VIBRATIONAL_ANALYSIS

2
tests/QS/regtest-tddfpt-force/TEST_FILES
View file

@ -15,6 +15,6 @@ h2o_f08.inp 1 1.0E-11
h2o_f09.inp 1 1.0E-11 -17.21975280565217
h2o_f10.inp 1 1.0E-11 -17.02954820220558
h2o_f10b.inp 1 1.0E-11 -17.08503047402411
h2o_tddfpt_newtonx.inp 1 1.0E-11 -17.22181320160399
h2o_tddfpt_newtonx.inp 1 1.0E-11 -17.22207883865284
h2o_statefollow.inp 1 1.0E-11 -17.23201551909958
#EOF

14
tests/QS/regtest-tddfpt-force/h2o_tddfpt_newtonx.inp
View file

@ -32,13 +32,13 @@
STATE 1
&END EXCITED_STATES
&SCF
SCF_GUESS restart
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
MINIMIZER DIIS
&END OT
&OUTER_SCF
MAX_SCF 900
MAX_SCF 10
EPS_SCF 1.0E-8
&END OUTER_SCF
MAX_SCF 10
@ -46,12 +46,6 @@
&END SCF
POTENTIAL_FILE_NAME POTENTIAL_UZH
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
BASIS_SET_FILE_NAME BASIS_ccGRB_UZH
BASIS_SET_FILE_NAME BASIS_ADMM_UZH
&MGRID
CUTOFF 600
REL_CUTOFF 60
&END MGRID
&POISSON
PERIODIC NONE
POISSON_SOLVER WAVELET
@ -75,16 +69,12 @@
&TOPOLOGY
&CENTER_COORDINATES T
&END
NATOMS 3
CONNECTIVITY OFF
&END TOPOLOGY
&KIND H
BASIS_SET AUX_FIT admm-dzp-q1
BASIS_SET ORB DZVP-MOLOPT-PBE0-GTH-q1
POTENTIAL GTH-PBE0-q1
&END KIND
&KIND O
BASIS_SET AUX_FIT admm-dzp-q6
BASIS_SET ORB DZVP-MOLOPT-PBE0-GTH-q6
POTENTIAL GTH-PBE0-q6
&END KIND