Skip to content
Permalink
Browse files

Add more regtests for polarizability debug (#552)

  • Loading branch information...
juerghutter committed Sep 11, 2019
1 parent f34d7e4 commit e35496b68307e16e8ea58d882f7717c9cf95bc1b
@@ -7,4 +7,7 @@ h2o_dipole.inp 86 1e-05
h2o_polar.inp 87 1e-05 0.164538039001E+02
h2o_pdip.inp 86 1e-05 0.961018561809E+00
h2o_periodic.inp 87 1e-05 0.139741440657E+02
h2o_gga.inp 87 1e-05 0.163373158129E+02
h2o_gapw.inp 87 1e-05 0.163123128994E+02
h2o_lri.inp 87 1e-05 0.216331245542E+02
#EOF
@@ -0,0 +1,83 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&LINRES
PRECONDITIONER FULL_ALL
EPS 1.e-10
&POLAR
DO_RAMAN T
PERIODIC_DIPOLE_OPERATOR F
&END
&END
&END
&DFT
&QS
METHOD GAPW
EPS_DEFAULT 1.e-10
&END QS
&EFIELD
&END
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-7
&END
MAX_SCF 10
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 6.0 6.0 6.0
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZV-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT dipole
RUN_TYPE DEBUG
&END GLOBAL

&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .FALSE.
DEBUG_POLARIZABILITY .TRUE.
DE 0.002
EPS_NO_ERROR_CHECK 5.e-5
&END


@@ -0,0 +1,83 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&LINRES
PRECONDITIONER FULL_ALL
EPS 1.e-10
&POLAR
DO_RAMAN T
PERIODIC_DIPOLE_OPERATOR F
&END
&END
&END
&DFT
&QS
METHOD GPW
EPS_DEFAULT 1.e-10
&END QS
&EFIELD
&END
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-7
&END
MAX_SCF 10
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 6.0 6.0 6.0
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZV-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT dipole
RUN_TYPE DEBUG
&END GLOBAL

&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .FALSE.
DEBUG_POLARIZABILITY .TRUE.
DE 0.002
EPS_NO_ERROR_CHECK 5.e-5
&END


@@ -0,0 +1,87 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&LINRES
PRECONDITIONER FULL_ALL
EPS 1.e-10
&POLAR
DO_RAMAN T
PERIODIC_DIPOLE_OPERATOR F
&END
&END
&END
&DFT
BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT
BASIS_SET_FILE_NAME BASIS_MOLOPT
&QS
METHOD LRIGPW
EPS_DEFAULT 1.e-10
&END QS
&EFIELD
&END
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-7
&END
MAX_SCF 10
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 6.0 6.0 6.0
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
BASIS_SET LRI LRI-DZVP-MOLOPT-GTH-MEDIUM
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-GTH
BASIS_SET LRI LRI-DZVP-MOLOPT-GTH-MEDIUM
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT dipole
RUN_TYPE DEBUG
&END GLOBAL

&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .FALSE.
DEBUG_POLARIZABILITY .TRUE.
DE 0.002
EPS_NO_ERROR_CHECK 5.e-5
&END


0 comments on commit e35496b

Please sign in to comment.
You can’t perform that action at this time.