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Add COMPONENTS and drop NDIGITS keyword in stress tensor output, adju…
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…st regression test types and tolerances
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@mkrack
mkrack committed Oct 15, 2020
1 parent f9fe711 commit 8605141
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Showing 45 changed files with 56 additions and 55 deletions.
1 change: 0 additions & 1 deletion tests/Fist/regtest-7-1/UO2-4x4x4-autofit.inp
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NDIGITS 6
&END FORCES
&STRESS_TENSOR
NDIGITS 3
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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1 change: 0 additions & 1 deletion tests/Fist/regtest-7-1/UO2-4x4x4-core-forces.inp
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NDIGITS 6
&END FORCES
&STRESS_TENSOR
NDIGITS 3
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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1 change: 0 additions & 1 deletion tests/Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp
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&END MM
&PRINT
&STRESS_TENSOR
NDIGITS 6
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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1 change: 0 additions & 1 deletion tests/Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp
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NDIGITS 6
&END FORCES
&STRESS_TENSOR
NDIGITS 3
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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1 change: 0 additions & 1 deletion tests/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp
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NDIGITS 6
&END FORCES
&STRESS_TENSOR
NDIGITS 3
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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1 change: 0 additions & 1 deletion tests/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-cg.inp
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NDIGITS 6
&END FORCES
&STRESS_TENSOR
NDIGITS 3
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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1 change: 0 additions & 1 deletion tests/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp
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NDIGITS 6
&END FORCES
&STRESS_TENSOR
NDIGITS 3
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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1 change: 0 additions & 1 deletion tests/Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp
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NDIGITS 6
&END FORCES
&STRESS_TENSOR
NDIGITS 3
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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1 change: 0 additions & 1 deletion tests/Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp
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NDIGITS 6
&END FORCES
&STRESS_TENSOR
NDIGITS 3
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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1 change: 0 additions & 1 deletion tests/Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp
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NDIGITS 6
&END FORCES
&STRESS_TENSOR
NDIGITS 3
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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1 change: 0 additions & 1 deletion tests/Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp
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NDIGITS 8
&END FORCES
&STRESS_TENSOR
NDIGITS 6
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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1 change: 0 additions & 1 deletion tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp
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NDIGITS 6
&END FORCES
&STRESS_TENSOR
NDIGITS 3
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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1 change: 0 additions & 1 deletion tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp
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NDIGITS 6
&END FORCES
&STRESS_TENSOR
NDIGITS 3
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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1 change: 0 additions & 1 deletion tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp
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NDIGITS 6
&END FORCES
&STRESS_TENSOR
NDIGITS 3
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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1 change: 0 additions & 1 deletion tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp
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NDIGITS 6
&END FORCES
&STRESS_TENSOR
NDIGITS 3
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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1 change: 0 additions & 1 deletion tests/Fist/regtest-7-2/UO2-4x4x4-fixd.inp
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NDIGITS 6
&END FORCES
&STRESS_TENSOR
NDIGITS 3
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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1 change: 1 addition & 0 deletions tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-analytical.inp
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Expand Up @@ -81,6 +81,7 @@ H 0.6297 -0.6297 -0.6297
STRESS_TENSOR ANALYTICAL
&PRINT
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END PRINT
&END FORCE_EVAL
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1 change: 1 addition & 0 deletions tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-numerical.inp
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STRESS_TENSOR NUMERICAL
&PRINT
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END PRINT
&END FORCE_EVAL
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1 change: 1 addition & 0 deletions tests/QS/regtest-dft-vdw-corr-3/argon07.inp
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METHOD QS
&PRINT
&STRESS_TENSOR
COMPONENTS
&EACH
CELL_OPT 1
&END EACH
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5 changes: 3 additions & 2 deletions tests/QS/regtest-gpw-8/local_stress.inp
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STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES ON
&END
&END FORCES
&STRESS_TENSOR ON
&END
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
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1 change: 1 addition & 0 deletions tests/QS/regtest-hfx-stress/ch3-admm.inp
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Expand Up @@ -79,6 +79,7 @@ H -0.9291 -0.5364 0.0000
STRESS_TENSOR ANALYTICAL
&PRINT
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END PRINT

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1 change: 1 addition & 0 deletions tests/QS/regtest-hfx-stress/ch3.inp
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STRESS_TENSOR ANALYTICAL
&PRINT
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END PRINT
&END FORCE_EVAL
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1 change: 1 addition & 0 deletions tests/QS/regtest-hfx-stress/ch4-admm.inp
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STRESS_TENSOR ANALYTICAL
&PRINT
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END PRINT
&END FORCE_EVAL
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1 change: 1 addition & 0 deletions tests/QS/regtest-hfx-stress/h2o.inp
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STRESS_TENSOR ANALYTICAL
&PRINT
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END PRINT

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1 change: 1 addition & 0 deletions tests/QS/regtest-lrigpw/H2O_lri_stress.inp
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&END SUBSYS
&PRINT
&STRESS_TENSOR
COMPONENTS
&END
&END PRINT
&END FORCE_EVAL
5 changes: 3 additions & 2 deletions tests/QS/regtest-mp2-stress/CH3_stress_an.inp
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STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END
&END FORCES
&STRESS_TENSOR
&END
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
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5 changes: 3 additions & 2 deletions tests/QS/regtest-mp2-stress/H2O_stress_an.inp
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STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END
&END FORCES
&STRESS_TENSOR
&END
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
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5 changes: 3 additions & 2 deletions tests/QS/regtest-mp2-stress/H2O_stress_numdiag_mme.inp
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STRESS_TENSOR DIAGONAL_NUMERICAL
&PRINT
&FORCES
&END
&END FORCES
&STRESS_TENSOR
&END
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
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5 changes: 3 additions & 2 deletions tests/QS/regtest-mp2-stress/H2_stress_num.inp
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STRESS_TENSOR DIAGONAL_NUMERICAL
&PRINT
&FORCES
&END
&END FORCES
&STRESS_TENSOR
&END
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME HFX_BASIS
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5 changes: 3 additions & 2 deletions tests/QS/regtest-mp2-stress/H2_stress_num_mme.inp
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STRESS_TENSOR NUMERICAL
&PRINT
&FORCES
&END
&END FORCES
&STRESS_TENSOR
&END
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME HFX_BASIS
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4 changes: 2 additions & 2 deletions tests/QS/regtest-nonortho/TEST_FILES
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Expand Up @@ -3,6 +3,6 @@ graphite2.inp 2 3e-09 -
graphite3.inp 2 2e-09 -0.195249325151E+02
graphite-stm.inp 0
graphite-lumo.inp 30 1.0E-14 -15.517030
graph_b111.inp 31 1.0E-14 2.15956188E+01
graph_b111_gapw.inp 31 1.0E-14 1.70660770E+01
graph_b111.inp 31 1.0E-11 2.15956187930E+01
graph_b111_gapw.inp 31 1.0E-11 1.70660769662E+01
#EOF
9 changes: 5 additions & 4 deletions tests/QS/regtest-nonortho/graph_b111.inp
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METHOD Quickstep
&PRINT
&STRESS_TENSOR
COMPONENTS
&EACH
GEO_OPT 1
&END
&END EACH
! FILENAME =graph_b111_gpw_pade.stress
&END
&END STRESS_TENSOR
&FORCES ON
&EACH
QS_SCF 0
&END
&END EACH
! FILENAME =graph_b111_gpw_pade.forces
ADD_LAST NUMERIC
&END
&END FORCES

&END

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9 changes: 5 additions & 4 deletions tests/QS/regtest-nonortho/graph_b111_gapw.inp
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METHOD Quickstep
&PRINT
&STRESS_TENSOR
COMPONENTS
&EACH
GEO_OPT 1
&END
&END EACH
! FILENAME =graph_b111_gapw_pade.stress
&END
&END STRESS_TENSOR
&FORCES ON
&EACH
QS_SCF 0
&END
&END EACH
! FILENAME =graph_b111_gapw_pade.forces
ADD_LAST NUMERIC
&END
&END FORCES

&END

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2 changes: 1 addition & 1 deletion tests/QS/regtest-stress/LiH-stress-lda-rks.inp
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&END DFT
&PRINT
&STRESS_TENSOR
NDIGITS 6
COMPONENTS
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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2 changes: 1 addition & 1 deletion tests/QS/regtest-stress/LiH-stress-lda-uks.inp
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&END DFT
&PRINT
&STRESS_TENSOR
NDIGITS 3
COMPONENTS
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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2 changes: 1 addition & 1 deletion tests/QS/regtest-stress/LiH-stress-pbe-rks.inp
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&END DFT
&PRINT
&STRESS_TENSOR
NDIGITS 6
COMPONENTS
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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2 changes: 1 addition & 1 deletion tests/QS/regtest-stress/LiH-stress-pbe-uks.inp
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&END DFT
&PRINT
&STRESS_TENSOR
NDIGITS 3
COMPONENTS
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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2 changes: 1 addition & 1 deletion tests/QS/regtest-stress/SiC-stress-pbe-nlcc.inp
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&END DFT
&PRINT
&STRESS_TENSOR
NDIGITS 6
COMPONENTS
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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2 changes: 1 addition & 1 deletion tests/QS/regtest-stress/SiC-stress-tpss.inp
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&END DFT
&PRINT
&STRESS_TENSOR
NDIGITS 6
COMPONENTS
&END STRESS_TENSOR
&END PRINT
&SUBSYS
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12 changes: 6 additions & 6 deletions tests/QS/regtest-stress/TEST_FILES
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@@ -1,7 +1,7 @@
LiH-stress-lda-rks.inp 31 1.0E-14 1.432163E-02
LiH-stress-lda-uks.inp 31 1.0E-14 -5.413E-02
LiH-stress-pbe-rks.inp 31 1.0E-14 3.105924E-01
LiH-stress-pbe-uks.inp 31 1.0E-14 1.151E-01
SiC-stress-pbe-nlcc.inp 31 1.0E-14 -1.846324E+01
SiC-stress-tpss.inp 31 1.0E-14 1.331451E+00
LiH-stress-lda-rks.inp 31 1.0E-10 1.43216316844E-02
LiH-stress-lda-uks.inp 31 1.0E-10 -5.41331233597E-02
LiH-stress-pbe-rks.inp 31 1.0E-10 3.10592428841E-01
LiH-stress-pbe-uks.inp 31 1.0E-10 1.15090744258E-01
SiC-stress-pbe-nlcc.inp 31 1.0E-10 -1.84632367133E+01
SiC-stress-tpss.inp 31 1.0E-10 1.33145056114E+00
#EOF

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