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Syncronize data files with the potential database (Lanthanides added)

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svn-origin-rev: 17231
This commit is contained in:
Matthias Krack 2016-08-11 12:58:37 +00:00
parent 0537f1f426
commit 13afb06c8e
54 changed files with 1014 additions and 636 deletions
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689
data/GTH_POTENTIALS
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689
data/POTENTIAL
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2
tests/QS/regtest-as/be.inp
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@ -60,7 +60,7 @@
&END COORD
&KIND Be
BASIS_SET ORB DZV-GTH-PADE
POTENTIAL GTH-PBE
POTENTIAL GTH-PBE-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL

4
tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp
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@ -33,8 +33,8 @@
&END COORD
# test that in a minimal basis we still get the proper trace
&KIND C
BASIS_SET SZV-MOLOPT-GTH
POTENTIAL GTH-PBE
BASIS_SET SZV-MOLOPT-GTH-q4
POTENTIAL GTH-PBE-q4
&END KIND
&TOPOLOGY
&CENTER_COORDINATES

2
tests/QS/regtest-kp-2/Ar_1.inp
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@ -51,7 +51,7 @@
&END COORD
&KIND Ar
BASIS_SET DZVP-GTH
POTENTIAL GTH-PADE
POTENTIAL GTH-PADE-q8
&END KIND
&END SUBSYS
&END FORCE_EVAL

4
tests/QS/regtest-kp-2/C_bs.inp
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@ -71,8 +71,8 @@
C 0.00000000 0.00000000 15.0
&END CELL
&KIND C
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-GTH-q4
POTENTIAL GTH-PBE-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL

8
tests/QS/regtest-pao-1/H2O_hybrid_ML.inp
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@ -49,8 +49,8 @@
H 2.2373131663 3.5277354616 3.5277353471
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 0
@ -61,8 +61,8 @@
&END PAO_DESCRIPTOR
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
! disable pao for Oxygen
&PAO_POTENTIAL
MAXL 4

4
tests/QS/regtest-pao-1/H2_pao_MD.inp
View file

@ -45,8 +45,8 @@
H 0.0 0.0 0.0
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 0

4
tests/QS/regtest-pao-1/H2_pao_exp.inp
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@ -42,8 +42,8 @@
H 0.0 0.0 0.0
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&END KIND
&TOPOLOGY

4
tests/QS/regtest-pao-1/H2_pao_exp_checkgrad.inp
View file

@ -43,8 +43,8 @@
H 0.0 0.0 0.0
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&END KIND
&TOPOLOGY

4
tests/QS/regtest-pao-1/H2_pao_fock.inp
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@ -45,8 +45,8 @@
H 0.0 0.0 0.0
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&END KIND
&TOPOLOGY

4
tests/QS/regtest-pao-1/H2_pao_fock_checkforces.inp
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@ -37,8 +37,8 @@
H 0.0 0.0 0.0
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&END KIND
&TOPOLOGY

4
tests/QS/regtest-pao-1/H2_pao_fock_checkgrad.inp
View file

@ -44,8 +44,8 @@
H 0.0 0.0 0.0
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&END KIND
&TOPOLOGY

4
tests/QS/regtest-pao-1/H2_pao_gth.inp
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@ -43,8 +43,8 @@
H 0.0 0.0 0.0
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 10

4
tests/QS/regtest-pao-1/H2_pao_gth_checkgrad.inp
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@ -44,8 +44,8 @@
H 0.0 0.0 0.0
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 8

4
tests/QS/regtest-pao-1/H2_pao_rotinv.inp
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@ -51,8 +51,8 @@
H 0.0 0.0 0.0
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 0

2
tests/QS/regtest-pao-1/H2_pao_rotinv_checkforces.inp
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@ -38,7 +38,7 @@
&END COORD
&KIND H
BASIS_SET TZVP-ALL-PADE ! basis containing multiple sets
POTENTIAL GTH-PBE
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 0

4
tests/QS/regtest-pao-1/H2_pao_rotinv_checkgrad.inp
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@ -48,8 +48,8 @@
H 0.0 0.0 0.0
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 4

4
tests/QS/regtest-pao-1/H2_ref.inp
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@ -32,8 +32,8 @@
H 0.0 0.0 0.0
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
&END KIND
&TOPOLOGY
&CENTER_COORDINATES

8
tests/QS/regtest-pao-2/H2O_pao_check_grad.inp
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@ -44,13 +44,13 @@
H 2.2373131663 3.5277354616 3.5277353471
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 4
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
PAO_BASIS_SIZE 4
&END KIND
&TOPOLOGY

8
tests/QS/regtest-pao-2/H2O_pao_eq_prim.inp
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@ -44,13 +44,13 @@
H 2.2373131663 3.5277354616 3.5277353471
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 5
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
PAO_BASIS_SIZE 13
&END KIND
&TOPOLOGY

8
tests/QS/regtest-pao-2/H2O_pao_exp.inp
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@ -48,13 +48,13 @@
H 2.2373131663 3.5277354616 3.5277353471
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 4
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
PAO_BASIS_SIZE 4
&END KIND
&TOPOLOGY

8
tests/QS/regtest-pao-2/H2O_pao_exp_cluster.inp
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@ -50,13 +50,13 @@
H 2.2373131663 3.5277354616 3.5277353471 mol1
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 4
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
PAO_BASIS_SIZE 4
&END KIND
&TOPOLOGY

8
tests/QS/regtest-pao-2/H2O_pao_exp_cluster_sp.inp
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@ -51,13 +51,13 @@
H 2.2373131663 3.5277354616 3.5277353471 mol1
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 4
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
PAO_BASIS_SIZE 4
&END KIND
&TOPOLOGY

8
tests/QS/regtest-pao-2/H2O_pao_exp_hybrid.inp
View file

@ -48,13 +48,13 @@
H 2.2373131663 3.5277354616 3.5277353471
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 4
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
! disable pao for Oxygen
&END KIND
&TOPOLOGY

8
tests/QS/regtest-pao-2/H2O_pao_exp_restart.inp
View file

@ -44,13 +44,13 @@
H 2.33835 -3.46159 3.5277353471
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 4
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
PAO_BASIS_SIZE 4
&END KIND
&TOPOLOGY

8
tests/QS/regtest-pao-2/H2O_pao_exp_sp.inp
View file

@ -50,13 +50,13 @@
H 2.2373131663 3.5277354616 3.5277353471 mol1
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 4
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
PAO_BASIS_SIZE 4
&END KIND
&TOPOLOGY

8
tests/QS/regtest-pao-2/H2O_pao_fock.inp
View file

@ -46,13 +46,13 @@
H 2.2373131663 3.5277354616 3.5277353471
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 4
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
PAO_BASIS_SIZE 4
&END KIND
&TOPOLOGY

8
tests/QS/regtest-pao-2/H2O_pao_fock_hybrid.inp
View file

@ -46,13 +46,13 @@
H 2.2373131663 3.5277354616 3.5277353471
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 4
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
! disable pao for Oxygen
&END KIND
&TOPOLOGY

8
tests/QS/regtest-pao-2/H2O_pao_gth.inp
View file

@ -45,8 +45,8 @@
H 2.2373131663 3.5277354616 3.5277353471
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 4
&PAO_POTENTIAL
MAXL 2
@ -54,8 +54,8 @@
&END PAO_POTENTIAL
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
PAO_BASIS_SIZE 4
&PAO_POTENTIAL
MAXL 2

8
tests/QS/regtest-pao-2/H2O_pao_gth_hybrid.inp
View file

@ -45,8 +45,8 @@
H 2.2373131663 3.5277354616 3.5277353471
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 4
&PAO_POTENTIAL
MAXL 2
@ -54,8 +54,8 @@
&END PAO_POTENTIAL
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
! disable pao for Oxygen
&PAO_POTENTIAL
MAXL 2

8
tests/QS/regtest-pao-2/H2O_pao_minimal.inp
View file

@ -44,13 +44,13 @@
H 2.2373131663 3.5277354616 3.5277353471
&END COORD
&KIND H
BASIS_SET SZV-MOLOPT-GTH
POTENTIAL GTH-PBE
BASIS_SET SZV-MOLOPT-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&END KIND
&KIND O
BASIS_SET SZV-MOLOPT-GTH
POTENTIAL GTH-PBE
BASIS_SET SZV-MOLOPT-GTH-q6
POTENTIAL GTH-PBE-q6
PAO_BASIS_SIZE 4
&END KIND
&TOPOLOGY

8
tests/QS/regtest-pao-2/H2O_pao_mixing.inp
View file

@ -40,13 +40,13 @@
H 0.000000 0.757136 0.520545
&END COORD
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
PAO_BASIS_SIZE 4
&END KIND
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&END KIND
&END SUBSYS

8
tests/QS/regtest-pao-2/H2O_pao_rotinv.inp
View file

@ -57,16 +57,16 @@
H 2.2373131663 3.5277354616 3.5277353471
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 4
&PAO_POTENTIAL
MAXL 4
&END PAO_POTENTIAL
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
PAO_BASIS_SIZE 4
&PAO_POTENTIAL
MAXL 4

8
tests/QS/regtest-pao-2/H2O_pao_rotinv_hybrid.inp
View file

@ -57,16 +57,16 @@
H 2.2373131663 3.5277354616 3.5277353471
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 4
&PAO_POTENTIAL
MAXL 4
&END PAO_POTENTIAL
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
! disable pao for Oxygen
&PAO_POTENTIAL
MAXL 4

8
tests/QS/regtest-pao-2/H2O_pao_rotinv_restart.inp
View file

@ -44,16 +44,16 @@
H 2.33835 -3.46159 3.5277353471
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 4
&PAO_POTENTIAL
MAXL 4
&END PAO_POTENTIAL
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
PAO_BASIS_SIZE 4
&PAO_POTENTIAL
MAXL 4

8
tests/QS/regtest-pao-2/H2O_ref.inp
View file

@ -35,12 +35,12 @@
H 2.2373131663 3.5277354616 3.5277353471
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
&CENTER_COORDINATES

8
tests/QS/regtest-pao-2/H2O_ref2.inp
View file

@ -36,12 +36,12 @@
H 2.33835 -3.46159 3.5277353471
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
&CENTER_COORDINATES

2
tests/QS/regtest-pao-3/He_pao_initguess_exp.inp
View file

@ -38,7 +38,7 @@
&END COORD
&KIND He
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
POTENTIAL GTH-PBE-q2
PAO_BASIS_SIZE 1
&END KIND
&TOPOLOGY

2
tests/QS/regtest-pao-3/He_pao_initguess_fock.inp
View file

@ -38,7 +38,7 @@
&END COORD
&KIND He
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
POTENTIAL GTH-PBE-q2
PAO_BASIS_SIZE 1
&END KIND
&TOPOLOGY

2
tests/QS/regtest-pao-3/He_pao_initguess_gth.inp
View file

@ -38,7 +38,7 @@
&END COORD
&KIND He
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
POTENTIAL GTH-PBE-q2
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
&END PAO_POTENTIAL

2
tests/QS/regtest-pao-3/He_pao_initguess_rotinv.inp
View file

@ -38,7 +38,7 @@
&END COORD
&KIND He
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
POTENTIAL GTH-PBE-q2
PAO_BASIS_SIZE 1
&END KIND
&TOPOLOGY

2
tests/QS/regtest-pao-3/He_ref.inp
View file

@ -34,7 +34,7 @@
&END COORD
&KIND He
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
POTENTIAL GTH-PBE-q2
&END KIND
&TOPOLOGY
&CENTER_COORDINATES

4
tests/QS/regtest-pao-4/H2_GP_overlap_checkforces.inp
View file

@ -52,8 +52,8 @@
&END
&END
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 0

4
tests/QS/regtest-pao-4/H2_GP_pot_checkforces.inp
View file

@ -52,8 +52,8 @@
&END
&END
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 0

4
tests/QS/regtest-pao-4/H2_GP_r12_checkforces.inp
View file

@ -52,8 +52,8 @@
&END
&END
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 0

4
tests/QS/regtest-pao-4/H2_LAZY_checkforces.inp
View file

@ -50,8 +50,8 @@
&END
&END
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 0

4
tests/QS/regtest-pao-4/H2_NN_r12_checkforces.inp
View file

@ -49,8 +49,8 @@
&END
&END
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 0

4
tests/QS/regtest-pao-4/H2_dist_0.7_pao.inp
View file

@ -56,8 +56,8 @@
&END
&END
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 0

4
tests/QS/regtest-pao-4/H2_dist_0.9_GP.inp
View file

@ -52,8 +52,8 @@
&END
&END
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 0

4
tests/QS/regtest-pao-4/H2_dist_0.9_LAZY.inp
View file

@ -49,8 +49,8 @@
&END
&END
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 0

4
tests/QS/regtest-pao-4/H2_dist_0.9_NN.inp
View file

@ -49,8 +49,8 @@
&END
&END
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 0

4
tests/QS/regtest-pao-4/H2_dist_0.9_pao.inp
View file

@ -56,8 +56,8 @@
&END
&END
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 0

4
tests/QS/regtest-pao-4/H2_dist_1.2_pao.inp
View file

@ -56,8 +56,8 @@
&END
&END
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-GTH-q1
POTENTIAL GTH-PBE-q1
PAO_BASIS_SIZE 1
&PAO_POTENTIAL
MAXL 0