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More tests on GAPW Linres (#2377)

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Fix initialization bug with TDDFPT forces as property
This commit is contained in:
Juerg Hutter 2022-10-27 16:23:50 +02:00 • committed by GitHub
parent 3da2cc53da
commit bb1178b0dd
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GPG key ID: 4AEE18F83AFDEB23
5 changed files with 212 additions and 2 deletions
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2
src/exstates_types.F
View file

@ -16,6 +16,7 @@ MODULE exstates_types
USE cp_fm_types, ONLY: cp_fm_p_type,&
cp_fm_release
USE dbcsr_api, ONLY: dbcsr_p_type
USE input_constants, ONLY: xc_kernel_method_best
USE input_section_types, ONLY: section_vals_type,&
section_vals_val_get
USE kinds, ONLY: dp
@ -213,6 +214,7 @@ CONTAINS
i_val=ex_env%xc_kernel_method)
ELSE
ex_env%state = 0
ex_env%xc_kernel_method = xc_kernel_method_best
END IF
NULLIFY (ex_env%fingerprint)

8
tests/QS/regtest-debug-6/h2o_dip40.inp
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@ -2,7 +2,11 @@
METHOD Quickstep
&PROPERTIES
&TDDFPT
KERNEL NONE
KERNEL FULL
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
NSTATES 1
MAX_ITER 50
CONVERGENCE [eV] 1.0e-7
@ -15,7 +19,7 @@
CUTOFF 400
&END MGRID
&QS
METHOD GAPW_XC
METHOD GAPW
EPS_DEFAULT 1.E-14
&END QS
&EFIELD

2
tests/QS/regtest-debug-7/TEST_FILES
View file

@ -9,9 +9,11 @@ ch2o_gapw_t3.inp 87 1e-05
ch2o_gapw_t4.inp 87 1e-05 0.509623579715E+02
ch2o_gapw_t5.inp 87 1e-05 0.510993992202E+02
ch2o_gapw_t6.inp 87 1e-05 0.560991029797E+02
ch2o_gapw_t7.inp 87 1e-05 0.441933664749E+02
ch2o_gapw_xc_t1.inp 87 1e-05 0.531344520427E+02
ch2o_gapw_xc_t2.inp 87 1e-05 0.522983512347E+02
ch2o_gapw_xc_t3.inp 87 1e-05 0.513981803741E+02
ch2o_gapw_xc_t4.inp 87 1e-05 0.509588648640E+02
ch2o_gapw_xc_t5.inp 87 1e-05 0.510955039506E+02
ch2o_gapw_xc_t6.inp 87 1e-05 0.441881880291E+02
#EOF

101
tests/QS/regtest-debug-7/ch2o_gapw_t7.inp Normal file
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@ -0,0 +1,101 @@
&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_SET
BASIS_SET_FILE_NAME BASIS_ADMM
CHARGE 1
LSD
&QS
METHOD GAPW
EPS_DEFAULT 1.e-14
&END QS
&AUXILIARY_DENSITY_MATRIX_METHOD
METHOD BASIS_PROJECTION
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC PBEX
EXCH_SCALING_MODEL NONE
&END
&MGRID
CUTOFF 200
REL_CUTOFF 40
&END MGRID
&EFIELD
&END
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
MINIMIZER DIIS
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-6
&END
MAX_SCF 20
EPS_SCF 1.0E-6
&END SCF
&XC
&XC_FUNCTIONAL PBE0
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
PERIODIC NONE
&END
&COORD
O 0.094933 -0.000368 0.895642
C -0.031077 -0.000121 -0.307326
H -0.090437 0.947608 -0.895642
H -0.094933 -0.947608 -0.895562
&END COORD
&KIND O
BASIS_SET DZVP-GTH-PADE
BASIS_SET AUX_FIT fit3
POTENTIAL GTH-PBE-q6
&END KIND
&KIND C
BASIS_SET DZVP-GTH-PADE
BASIS_SET AUX_FIT fit3
POTENTIAL GTH-PBE-q4
&END KIND
&KIND H
BASIS_SET DZVP-GTH-PADE
BASIS_SET AUX_FIT fit3
POTENTIAL GTH-PBE-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT Gdeb
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .FALSE.
DEBUG_POLARIZABILITY .TRUE.
DE 0.005
EPS_NO_ERROR_CHECK 5.e-5
&END

101
tests/QS/regtest-debug-7/ch2o_gapw_xc_t6.inp Normal file
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@ -0,0 +1,101 @@
&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_SET
BASIS_SET_FILE_NAME BASIS_ADMM
CHARGE 1
LSD
&QS
METHOD GAPW_XC
EPS_DEFAULT 1.e-14
&END QS
&AUXILIARY_DENSITY_MATRIX_METHOD
METHOD BASIS_PROJECTION
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC PBEX
EXCH_SCALING_MODEL NONE
&END
&MGRID
CUTOFF 200
REL_CUTOFF 40
&END MGRID
&EFIELD
&END
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
MINIMIZER DIIS
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-6
&END
MAX_SCF 20
EPS_SCF 1.0E-6
&END SCF
&XC
&XC_FUNCTIONAL PBE0
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
PERIODIC NONE
&END
&COORD
O 0.094933 -0.000368 0.895642
C -0.031077 -0.000121 -0.307326
H -0.090437 0.947608 -0.895642
H -0.094933 -0.947608 -0.895562
&END COORD
&KIND O
BASIS_SET DZVP-GTH-PADE
BASIS_SET AUX_FIT fit3
POTENTIAL GTH-PBE-q6
&END KIND
&KIND C
BASIS_SET DZVP-GTH-PADE
BASIS_SET AUX_FIT fit3
POTENTIAL GTH-PBE-q4
&END KIND
&KIND H
BASIS_SET DZVP-GTH-PADE
BASIS_SET AUX_FIT fit3
POTENTIAL GTH-PBE-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT Gdeb
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .FALSE.
DEBUG_POLARIZABILITY .TRUE.
DE 0.005
EPS_NO_ERROR_CHECK 5.e-5
&END