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TDDFPT forces for mixed GAPW/GPW (#3110)

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#----------------------------------------------------------------------
# Basis Set Exchange
# Version v0.9.1
# https://www.basissetexchange.org
#----------------------------------------------------------------------
# Basis set: admm-1
# Description: Auxiliary basis with diffuse functions for use with
# pcseg-1 and the Auxiliary-Density Matrix Method
# (ADMM)
# Role: admmfit
# Version: 1 (Data from Frank Jensen)
#----------------------------------------------------------------------
# Hydrogen admm-1 (2s) -> [2s]
H admm-1
1
1 0 0 2 2
0.106598E+01 0.100000E+01 0.000000E+00
0.159815E+00 0.000000E+00 0.100000E+01
# Lithium admm-1 (3s,2p) -> [2s,2p]
Li admm-1
2
1 0 0 3 2
0.831302E+01 0.238951E+00 0.000000E+00
0.118178E+01 0.500000E+00 0.000000E+00
0.463600E-01 0.000000E+00 0.100000E+01
1 1 1 2 2
0.348419E+00 0.100000E+01 0.000000E+00
0.624984E-01 0.000000E+00 0.100000E+01
# Beryllium admm-1 (3s,2p) -> [2s,2p]
Be admm-1
2
1 0 0 3 2
0.158258E+02 0.227655E+00 0.000000E+00
0.232474E+01 0.500000E+00 0.000000E+00
0.995543E-01 0.000000E+00 0.100000E+01
1 1 1 2 2
0.577631E+00 0.100000E+01 0.000000E+00
0.102459E+00 0.000000E+00 0.100000E+01
# Boron admm-1 (3s,2p) -> [2s,2p]
B admm-1
2
1 0 0 3 2
0.256998E+02 0.222400E+00 0.000000E+00
0.384193E+01 0.500000E+00 0.000000E+00
0.179487E+00 0.000000E+00 0.100000E+01
1 1 1 2 2
0.756023E+00 0.100000E+01 0.000000E+00
0.122458E+00 0.000000E+00 0.100000E+01
# Carbon admm-1 (3s,2p) -> [2s,2p]
C admm-1
2
1 0 0 3 2
0.378564E+02 0.219585E+00 0.000000E+00
0.571824E+01 0.500000E+00 0.000000E+00
0.277586E+00 0.000000E+00 0.100000E+01
1 1 1 2 2
0.122929E+01 0.100000E+01 0.000000E+00
0.199152E+00 0.000000E+00 0.100000E+01
# Nitrogen admm-1 (3s,2p) -> [2s,2p]
N admm-1
2
1 0 0 3 2
0.523141E+02 0.217698E+00 0.000000E+00
0.795633E+01 0.500000E+00 0.000000E+00
0.394451E+00 0.000000E+00 0.100000E+01
1 1 1 2 2
0.180726E+01 0.100000E+01 0.000000E+00
0.292418E+00 0.000000E+00 0.100000E+01
# Oxygen admm-1 (3s,2p) -> [2s,2p]
O admm-1
2
1 0 0 3 2
0.692191E+02 0.215671E+00 0.000000E+00
0.105774E+02 0.500000E+00 0.000000E+00
0.539116E+00 0.000000E+00 0.100000E+01
1 1 1 2 2
0.242799E+01 0.100000E+01 0.000000E+00
0.375160E+00 0.000000E+00 0.100000E+01
# Fluorine admm-1 (3s,2p) -> [2s,2p]
F admm-1
2
1 0 0 3 2
0.884357E+02 0.214191E+00 0.000000E+00
0.135627E+02 0.500000E+00 0.000000E+00
0.702570E+00 0.000000E+00 0.100000E+01
1 1 1 2 2
0.318545E+01 0.100000E+01 0.000000E+00
0.482661E+00 0.000000E+00 0.100000E+01
# Neon admm-1 (3s,2p) -> [2s,2p]
Ne admm-1
2
1 0 0 3 2
0.109968E+03 0.213005E+00 0.000000E+00
0.169104E+02 0.500000E+00 0.000000E+00
0.884551E+00 0.000000E+00 0.100000E+01
1 1 1 2 2
0.405167E+01 0.100000E+01 0.000000E+00
0.609451E+00 0.000000E+00 0.100000E+01
# Sodium admm-1 (5s,4p) -> [3s,2p]
Na admm-1
2
1 0 0 5 3
0.368031E+03 0.928234E-01 0.000000E+00 0.000000E+00
0.616437E+02 0.400964E+00 0.000000E+00 0.000000E+00
0.151250E+02 0.500000E+00 0.000000E+00 0.000000E+00
0.118317E+01 0.000000E+00 0.100000E+01 0.000000E+00
0.383989E-01 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 4 2
0.122487E+02 0.188655E+00 0.000000E+00
0.280890E+01 0.500000E+00 0.000000E+00
0.621874E+00 0.450421E+00 0.000000E+00
0.950000E-01 0.000000E+00 0.100000E+01
# Magnesium admm-1 (5s,4p) -> [3s,2p]
Mg admm-1
2
1 0 0 5 3
0.442968E+03 0.913086E-01 0.000000E+00 0.000000E+00
0.741922E+02 0.398115E+00 0.000000E+00 0.000000E+00
0.182265E+02 0.500000E+00 0.000000E+00 0.000000E+00
0.151506E+01 0.000000E+00 0.100000E+01 0.000000E+00
0.661485E-01 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 4 2
0.166053E+02 0.173376E+00 0.000000E+00
0.384759E+01 0.500000E+00 0.000000E+00
0.900835E+00 0.453651E+00 0.000000E+00
0.160000E+00 0.000000E+00 0.100000E+01
# Aluminium admm-1 (5s,4p) -> [3s,2p]
Al admm-1
2
1 0 0 5 3
0.525362E+03 0.895976E-01 0.000000E+00 0.000000E+00
0.879743E+02 0.393922E+00 0.000000E+00 0.000000E+00
0.215904E+02 0.500000E+00 0.000000E+00 0.000000E+00
0.189479E+01 0.000000E+00 0.100000E+01 0.000000E+00
0.108254E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 4 2
0.221635E+02 0.159034E+00 0.000000E+00
0.518440E+01 0.500000E+00 0.000000E+00
0.127373E+01 0.473472E+00 0.000000E+00
0.103040E+00 0.000000E+00 0.100000E+01
# Silicon admm-1 (5s,4p) -> [3s,2p]
Si admm-1
2
1 0 0 5 3
0.614635E+03 0.881689E-01 0.000000E+00 0.000000E+00
0.102920E+03 0.390183E+00 0.000000E+00 0.000000E+00
0.252476E+02 0.500000E+00 0.000000E+00 0.000000E+00
0.231549E+01 0.000000E+00 0.100000E+01 0.000000E+00
0.154677E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 4 2
0.279147E+02 0.151230E+00 0.000000E+00
0.656823E+01 0.500000E+00 0.000000E+00
0.166554E+01 0.480342E+00 0.000000E+00
0.162445E+00 0.000000E+00 0.100000E+01
# Phosphorus admm-1 (5s,4p) -> [3s,2p]
P admm-1
2
1 0 0 5 3
0.712231E+03 0.866913E-01 0.000000E+00 0.000000E+00
0.119200E+03 0.386520E+00 0.000000E+00 0.000000E+00
0.292085E+02 0.500000E+00 0.000000E+00 0.000000E+00
0.277764E+01 0.000000E+00 0.100000E+01 0.000000E+00
0.205671E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 4 2
0.344123E+02 0.144764E+00 0.000000E+00
0.813303E+01 0.500000E+00 0.000000E+00
0.211371E+01 0.488009E+00 0.000000E+00
0.229845E+00 0.000000E+00 0.100000E+01
# Sulfur admm-1 (5s,4p) -> [3s,2p]
S admm-1
2
1 0 0 5 3
0.811822E+03 0.862345E-01 0.000000E+00 0.000000E+00
0.135933E+03 0.385017E+00 0.000000E+00 0.000000E+00
0.333375E+02 0.500000E+00 0.000000E+00 0.000000E+00
0.327995E+01 0.000000E+00 0.100000E+01 0.000000E+00
0.267265E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 4 2
0.411563E+02 0.140799E+00 0.000000E+00
0.977943E+01 0.500000E+00 0.000000E+00
0.259360E+01 0.490449E+00 0.000000E+00
0.293761E+00 0.000000E+00 0.100000E+01
# Chlorine admm-1 (5s,4p) -> [3s,2p]
Cl admm-1
2
1 0 0 5 3
0.922642E+03 0.850977E-01 0.000000E+00 0.000000E+00
0.154498E+03 0.381765E+00 0.000000E+00 0.000000E+00
0.378488E+02 0.500000E+00 0.000000E+00 0.000000E+00
0.382349E+01 0.000000E+00 0.100000E+01 0.000000E+00
0.336505E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 4 2
0.487807E+02 0.136844E+00 0.000000E+00
0.116296E+02 0.500000E+00 0.000000E+00
0.313674E+01 0.494675E+00 0.000000E+00
0.366162E+00 0.000000E+00 0.100000E+01
# Argon admm-1 (5s,4p) -> [3s,2p]
Ar admm-1
2
1 0 0 5 3
0.103847E+04 0.844248E-01 0.000000E+00 0.000000E+00
0.173918E+03 0.379933E+00 0.000000E+00 0.000000E+00
0.425955E+02 0.500000E+00 0.000000E+00 0.000000E+00
0.440815E+01 0.000000E+00 0.100000E+01 0.000000E+00
0.412596E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 4 2
0.571416E+02 0.133427E+00 0.000000E+00
0.136632E+02 0.500000E+00 0.000000E+00
0.374202E+01 0.499555E+00 0.000000E+00
0.448236E+00 0.000000E+00 0.100000E+01
#----------------------------------------------------------------------
# Basis Set Exchange
# Version v0.9.1
# https://www.basissetexchange.org
#----------------------------------------------------------------------
# Basis set: admm-2
# Description: Auxiliary basis with diffuse functions for use with
# pcseg-2 and the Auxiliary-Density Matrix Method
# (ADMM)
# Role: admmfit
# Version: 1 (Data from Frank Jensen)
#----------------------------------------------------------------------
# Hydrogen admm-2 (3s,1p) -> [3s,1p]
H admm-2
2
1 0 0 3 3
0.277861E+01 0.100000E+01 0.000000E+00 0.000000E+00
0.457639E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.117567E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 1 1
0.100000E+01 1.0000000
# Lithium admm-2 (5s,3p) -> [4s,2p]
Li admm-2
2
1 0 0 5 4
0.230218E+02 0.130222E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.379430E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.848575E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.774980E-01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.274827E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 3 2
0.114709E+01 0.158530E+00 0.000000E+00
0.213473E+00 0.500000E+00 0.000000E+00
0.477473E-01 0.000000E+00 0.100000E+01
# Beryllium admm-2 (5s,3p) -> [4s,2p]
Be admm-2
2
1 0 0 5 4
0.452537E+02 0.122976E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.752854E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.173807E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.168942E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.534976E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 3 2
0.179454E+01 0.165310E+00 0.000000E+00
0.341727E+00 0.500000E+00 0.000000E+00
0.758163E-01 0.000000E+00 0.100000E+01
# Boron admm-2 (5s,3p,1d) -> [4s,2p,1d]
B admm-2
3
1 0 0 5 4
0.738911E+02 0.119988E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.123510E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.290605E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.310130E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.956261E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 3 2
0.174242E+01 0.172380E+00 0.000000E+00
0.358363E+00 0.500000E+00 0.000000E+00
0.946276E-01 0.000000E+00 0.100000E+01
1 2 2 1 1
0.700000E+00 1.0000000
# Carbon admm-2 (5s,3p,1d) -> [4s,2p,1d]
C admm-2
3
1 0 0 5 4
0.109016E+03 0.118228E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.182646E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.434792E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.481253E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.143588E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 3 2
0.282339E+01 0.179752E+00 0.000000E+00
0.590232E+00 0.500000E+00 0.000000E+00
0.152426E+00 0.000000E+00 0.100000E+01
1 2 2 1 1
0.800000E+00 1.0000000
# Nitrogen admm-2 (5s,3p,1d) -> [4s,2p,1d]
N admm-2
3
1 0 0 5 4
0.150607E+03 0.117062E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.252635E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.606294E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.682374E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.197672E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 3 2
0.410611E+01 0.185496E+00 0.000000E+00
0.868397E+00 0.500000E+00 0.000000E+00
0.220959E+00 0.000000E+00 0.100000E+01
1 2 2 1 1
0.900000E+00 1.0000000
# Oxygen admm-2 (5s,3p,1d) -> [4s,2p,1d]
O admm-2
3
1 0 0 5 4
0.199012E+03 0.116408E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.334322E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.810101E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.991566E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.291029E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 3 2
0.521298E+01 0.197983E+00 0.000000E+00
0.107563E+01 0.500000E+00 0.000000E+00
0.256965E+00 0.000000E+00 0.100000E+01
1 2 2 1 1
0.100000E+01 1.0000000
# Fluorine admm-2 (5s,3p,1d) -> [4s,2p,1d]
F admm-2
3
1 0 0 5 4
0.254441E+03 0.115753E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.427730E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.104336E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.135377E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.396828E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 3 2
0.686203E+01 0.200121E+00 0.000000E+00
0.141477E+01 0.500000E+00 0.000000E+00
0.327625E+00 0.000000E+00 0.100000E+01
1 2 2 1 1
0.110000E+01 1.0000000
# Neon admm-2 (5s,3p,1d) -> [4s,2p,1d]
Ne admm-2
3
1 0 0 5 4
0.315842E+03 0.115342E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.531160E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.130322E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.176365E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.512258E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 3 2
0.872467E+01 0.201873E+00 0.000000E+00
0.180057E+01 0.500000E+00 0.000000E+00
0.410163E+00 0.000000E+00 0.100000E+01
1 2 2 1 1
0.120000E+01 1.0000000
# Sodium admm-2 (7s,5p) -> [5s,3p]
Na admm-2
2
1 0 0 7 5
0.392414E+03 0.827020E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.660124E+02 0.366808E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.160128E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.183143E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.598172E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.647813E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.231472E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 5 3
0.251628E+02 0.789727E-01 0.000000E+00 0.000000E+00
0.568045E+01 0.329972E+00 0.000000E+00 0.000000E+00
0.159335E+01 0.500000E+00 0.000000E+00 0.000000E+00
0.440949E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.750000E-01 0.000000E+00 0.000000E+00 0.100000E+01
# Magnesium admm-2 (7s,5p) -> [5s,3p]
Mg admm-2
2
1 0 0 7 5
0.476160E+03 0.800847E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.802714E+02 0.358072E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.194990E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.226881E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.799513E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.118726E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.413448E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 5 3
0.350549E+02 0.695843E-01 0.000000E+00 0.000000E+00
0.795049E+01 0.307538E+00 0.000000E+00 0.000000E+00
0.234158E+01 0.500000E+00 0.000000E+00 0.000000E+00
0.700980E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.135000E+00 0.000000E+00 0.000000E+00 0.100000E+01
# Aluminium admm-2 (7s,6p,1d) -> [5s,4p,1d]
Al admm-2
3
1 0 0 7 5
0.567817E+03 0.779615E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.959384E+02 0.350507E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.233449E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.273247E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.101491E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.193698E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.673672E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 6 4
0.484776E+02 0.607924E-01 0.000000E+00 0.000000E+00 0.000000E+00
0.110943E+02 0.280569E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.342896E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.108757E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.180276E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.501679E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 1 1
0.400000E+00 1.0000000
# Silicon admm-2 (7s,6p,1d) -> [5s,4p,1d]
Si admm-2
3
1 0 0 7 5
0.667175E+03 0.763293E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.112868E+03 0.345038E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.275149E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.324629E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.125890E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.279923E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.962873E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 6 4
0.599261E+02 0.583135E-01 0.000000E+00 0.000000E+00 0.000000E+00
0.138028E+02 0.272630E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.434446E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.141921E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.267360E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.765250E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 1 1
0.450000E+00 1.0000000
# Phosphorus admm-2 (7s,6p,1d) -> [5s,4p,1d]
P admm-2
3
1 0 0 7 5
0.774810E+03 0.749354E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.131199E+03 0.340444E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.320326E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.381038E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.153496E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.375699E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.127650E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 6 4
0.715081E+02 0.571313E-01 0.000000E+00 0.000000E+00 0.000000E+00
0.165488E+02 0.269185E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.526812E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.176239E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.366087E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.106292E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 1 1
0.500000E+00 1.0000000
# Sulfur admm-2 (7s,6p,1d) -> [5s,4p,1d]
S admm-2
3
1 0 0 7 5
0.891925E+03 0.735959E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.151056E+03 0.336423E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.369172E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.442713E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.184531E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.506259E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.167758E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 6 4
0.798619E+02 0.591931E-01 0.000000E+00 0.000000E+00 0.000000E+00
0.184762E+02 0.278776E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.587107E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.200587E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.453327E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.126288E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 1 1
0.550000E+00 1.0000000
# Chlorine admm-2 (7s,6p,1d) -> [5s,4p,1d]
Cl admm-2
3
1 0 0 7 5
0.101652E+04 0.725534E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.172136E+03 0.333512E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.421034E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.507701E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.216532E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.644028E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.209492E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 6 4
0.874019E+02 0.618785E-01 0.000000E+00 0.000000E+00 0.000000E+00
0.201993E+02 0.290539E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.637185E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.219199E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.553233E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.153275E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 1 1
0.600000E+00 1.0000000
# Argon admm-2 (7s,6p,1d) -> [5s,4p,1d]
Ar admm-2
3
1 0 0 7 5
0.114607E+04 0.720062E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.193892E+03 0.332734E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.474603E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.572651E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.242729E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.780359E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.249582E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 6 4
0.911636E+02 0.675294E-01 0.000000E+00 0.000000E+00 0.000000E+00
0.210187E+02 0.312369E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.649224E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.215626E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.632830E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.178470E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 1 1
0.650000E+00 1.0000000
#----------------------------------------------------------------------
# Basis Set Exchange
# Version v0.9.1
# https://www.basissetexchange.org
#----------------------------------------------------------------------
# Basis set: admm-3
# Description: Auxiliary basis with diffuse functions for use with
# pcseg-3 and the Auxiliary-Density Matrix Method
# (ADMM)
# Role: admmfit
# Version: 1 (Data from Frank Jensen)
#----------------------------------------------------------------------
# Hydrogen admm-3 (5s,2p,1d) -> [4s,2p,1d]
H admm-3
3
1 0 0 5 4
0.141219E+02 0.912047E-01 0.000000E+00 0.000000E+00 0.000000E+00
0.252641E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.664459E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.218318E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.771323E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 2 2
0.160000E+01 0.100000E+01 0.000000E+00
0.450000E+00 0.000000E+00 0.100000E+01
1 2 2 1 1
0.125000E+01 1.0000000
# Lithium admm-3 (8s,4p,1d) -> [5s,2p,1d]
Li admm-3
3
1 0 0 8 5
0.130825E+03 0.163357E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.233735E+02 0.881588E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.619723E+01 0.276027E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.192285E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.624291E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.180004E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.655738E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.250789E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 4 2
2.372350000 0.043696000 0.000000000
0.468805000 0.178490000 0.000000000
0.127393000 0.500000000 0.000000000
0.034809500 0.000000000 1.000000000
1 2 2 1 1
0.260000E+00 1.0000000
# Beryllium admm-3 (8s,4p,1d) -> [5s,2p,1d]
Be admm-3
3
1 0 0 8 5
0.270898E+03 0.139324E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.484381E+02 0.764222E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.128814E+02 0.252882E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.403214E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.133107E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.335058E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.124675E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.452045E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 4 2
3.723790000 0.043839000 0.000000000
0.752088000 0.186230000 0.000000000
0.204375000 0.500000000 0.000000000
0.054872900 0.000000000 1.000000000
1 2 2 1 1
0.390000E+00 1.0000000
# Boron admm-3 (8s,5p,2d,1f) -> [5s,3p,2d,1f]
B admm-3
4
1 0 0 8 5
0.459763E+03 0.128695E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.822487E+02 0.711197E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.219077E+02 0.242009E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.689041E+01 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.230310E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.622844E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.221325E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.769739E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 5 3
0.683620E+01 0.439832E-01 0.000000E+00 0.000000E+00
0.162640E+01 0.194313E+00 0.000000E+00 0.000000E+00
0.502180E+00 0.500000E+00 0.000000E+00 0.000000E+00
0.168656E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.567436E-01 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 2 2
0.105000E+01 0.100000E+01 0.000000E+00
0.350000E+00 0.000000E+00 0.100000E+01
1 3 3 1 1
0.870000E+00 1.0000000
# Carbon admm-3 (8s,5p,2d,1f) -> [5s,3p,2d,1f]
C admm-3
4
1 0 0 8 5
0.692847E+03 0.123077E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.123961E+03 0.682995E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.330248E+02 0.236351E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.104096E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.349385E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.928678E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.325264E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.110198E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 5 3
0.108209E+02 0.441268E-01 0.000000E+00 0.000000E+00
0.258901E+01 0.202744E+00 0.000000E+00 0.000000E+00
0.799919E+00 0.500000E+00 0.000000E+00 0.000000E+00
0.268661E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.892038E-01 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 2 2
0.140000E+01 0.100000E+01 0.000000E+00
0.450000E+00 0.000000E+00 0.100000E+01
1 3 3 1 1
0.950000E+00 1.0000000
# Nitrogen admm-3 (8s,5p,2d,1f) -> [5s,3p,2d,1f]
N admm-3
4
1 0 0 8 5
0.970645E+03 0.119870E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.173669E+03 0.666935E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.462671E+02 0.233346E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.146186E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.492694E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.131127E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.449964E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.148667E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 5 3
0.155530E+02 0.445427E-01 0.000000E+00 0.000000E+00
0.374218E+01 0.208976E+00 0.000000E+00 0.000000E+00
0.115888E+01 0.500000E+00 0.000000E+00 0.000000E+00
0.388307E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.127248E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 2 2
0.180000E+01 0.100000E+01 0.000000E+00
0.550000E+00 0.000000E+00 0.100000E+01
1 3 3 1 1
0.102000E+01 1.0000000
# Oxygen admm-3 (8s,5p,2d,1f) -> [5s,3p,2d,1f]
O admm-3
4
1 0 0 8 5
0.130500E+04 0.117650E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.233530E+03 0.655958E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.622481E+02 0.231325E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.197705E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.673504E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.195499E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.652236E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.212971E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 5 3
0.193004E+02 0.490006E-01 0.000000E+00 0.000000E+00
0.470251E+01 0.222202E+00 0.000000E+00 0.000000E+00
0.145133E+01 0.500000E+00 0.000000E+00 0.000000E+00
0.473404E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.148164E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 2 2
0.220000E+01 0.100000E+01 0.000000E+00
0.650000E+00 0.000000E+00 0.100000E+01
1 3 3 1 1
0.110000E+01 1.0000000
# Fluorine admm-3 (8s,5p,2d,1f) -> [5s,3p,2d,1f]
F admm-3
4
1 0 0 8 5
0.168954E+04 0.116011E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.302378E+03 0.647804E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.806222E+02 0.229955E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.257047E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.883049E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.271445E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.880705E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.284597E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 5 3
0.253045E+02 0.495056E-01 0.000000E+00 0.000000E+00
0.622258E+01 0.224790E+00 0.000000E+00 0.000000E+00
0.192698E+01 0.500000E+00 0.000000E+00 0.000000E+00
0.619657E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.190125E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 2 2
0.280000E+01 0.100000E+01 0.000000E+00
0.800000E+00 0.000000E+00 0.100000E+01
1 3 3 1 1
0.120000E+01 1.0000000
# Neon admm-3 (8s,5p,2d,1f) -> [5s,3p,2d,1f]
Ne admm-3
4
1 0 0 8 5
0.211439E+04 0.114979E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.378396E+03 0.642775E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.100867E+03 0.229315E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.322425E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.111236E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.346824E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.111330E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.357538E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 5 3
0.318401E+02 0.500629E-01 0.000000E+00 0.000000E+00
0.786864E+01 0.227745E+00 0.000000E+00 0.000000E+00
0.243976E+01 0.500000E+00 0.000000E+00 0.000000E+00
0.778132E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.235622E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 2 2
0.300000E+01 0.100000E+01 0.000000E+00
0.850000E+00 0.000000E+00 0.100000E+01
1 3 3 1 1
0.130000E+01 1.0000000
# Sodium admm-3 (8s,7p,1d) -> [6s,6p,1d]
Na admm-3
3
1 0 0 8 6
0.983994E+03 0.348376E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.171969E+03 0.183875E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.445218E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.133434E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.224342E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.688596E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.556534E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.239494E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 7 6
0.451282E+02 0.101316E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.108992E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.350745E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.118399E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.383040E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.121000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.390000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 1 1
0.240000E+00 1.0000000
# Magnesium admm-3 (8s,7p,1d) -> [6s,6p,1d]
Mg admm-3
3
1 0 0 8 6
0.119749E+04 0.342363E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.209261E+03 0.181783E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.541579E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.162889E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.289318E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.943664E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.100047E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.370338E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 7 6
0.624725E+02 0.967791E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.151559E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.494168E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.171356E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.580034E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.177000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.570000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 1 1
0.300000E+00 1.0000000
# Aluminium admm-3 (8s,7p,2d,1f) -> [6s,6p,2d,1f]
Al admm-3
4
1 0 0 8 6
0.143533E+04 0.336589E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.250846E+03 0.179641E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.648575E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.195512E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.361922E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.123750E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.165060E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.609432E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 7 6
0.850516E+02 0.928079E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.206707E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.683095E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.243039E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.861648E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.168130E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.486057E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 2 2
0.147000E+01 0.100000E+01 0.000000E+00
0.330000E+00 0.000000E+00 0.100000E+01
1 3 3 1 1
0.480000E+00 1.0000000
# Silicon admm-3 (8s,7p,2d,1f) -> [6s,6p,2d,1f]
Si admm-3
4
1 0 0 8 6
0.169035E+04 0.333204E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.295427E+03 0.178393E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.764774E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.231102E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.440424E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.155965E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.236011E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.860727E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 7 6
0.990737E+02 0.921814E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.241311E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.798253E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.288249E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.105954E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.245234E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.732759E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 2 2
0.168000E+01 0.100000E+01 0.000000E+00
0.380000E+00 0.000000E+00 0.100000E+01
1 3 3 1 1
0.540000E+00 1.0000000
# Phosphorus admm-3 (8s,7p,2d,1f) -> [6s,6p,2d,1f]
P admm-3
4
1 0 0 8 6
0.195965E+04 0.332109E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.342518E+03 0.177983E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.889932E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.269603E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.523826E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.190530E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.310237E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.111239E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 7 6
0.100723E+03 0.946055E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.246221E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.800587E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.286436E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.104217E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.307831E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.960835E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 2 2
0.189000E+01 0.100000E+01 0.000000E+00
0.430000E+00 0.000000E+00 0.100000E+01
1 3 3 1 1
0.600000E+00 1.0000000
# Sulfur admm-3 (8s,7p,2d,1f) -> [6s,6p,2d,1f]
S admm-3
4
1 0 0 8 6
0.225235E+04 0.331223E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.393942E+03 0.177389E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.102813E+03 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.311942E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.625741E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.231813E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.391208E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.140296E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 7 6
0.990557E+02 0.990256E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.243545E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.772670E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.266962E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.780688E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.284827E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.939545E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 2 2
0.210000E+01 0.100000E+01 0.000000E+00
0.480000E+00 0.000000E+00 0.100000E+01
1 3 3 1 1
0.660000E+00 1.0000000
# Chlorine admm-3 (8s,7p,2d,1f) -> [6s,6p,2d,1f]
Cl admm-3
4
1 0 0 8 6
0.256927E+04 0.328916E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.449294E+03 0.176635E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.117296E+03 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.356664E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.730912E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.275073E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.485875E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.174520E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 7 6
0.117287E+03 0.972223E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.288773E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.920933E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.322065E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.961665E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.350882E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.115557E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 2 2
0.231000E+01 0.100000E+01 0.000000E+00
0.520000E+00 0.000000E+00 0.100000E+01
1 3 3 1 1
0.720000E+00 1.0000000
# Argon admm-3 (8s,7p,2d,1f) -> [6s,6p,2d,1f]
Ar admm-3
4
1 0 0 8 6
0.290717E+04 0.326879E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.508316E+03 0.175955E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.132741E+03 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.404374E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.843042E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.321538E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.587843E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.210803E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 1 1 7 6
0.136752E+03 0.957475E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.337044E+02 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.107942E+02 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.381335E+01 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00
0.115620E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00 0.000000E+00
0.422552E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01 0.000000E+00
0.139365E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.100000E+01
1 2 2 2 2
0.252000E+01 0.100000E+01 0.000000E+00
0.570000E+00 0.000000E+00 0.100000E+01
1 3 3 1 1
0.780000E+00 1.0000000

28
src/response_solver.F
View file

@ -875,6 +875,7 @@ CONTAINS
TYPE(pw_type), DIMENSION(:), POINTER :: rho_g_aux, rho_g_gs, rho_g_t, rho_r_aux, rho_r_gs, &
rho_r_t, rhoz_g, rhoz_g_aux, rhoz_g_xc, rhoz_r, rhoz_r_aux, rhoz_r_xc, tau_r_aux, tauz_r, &
tauz_r_xc, v_xc, v_xc_tau
TYPE(pw_type), POINTER :: rho_core
TYPE(qs_force_type), DIMENSION(:), POINTER :: force
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(qs_ks_env_type), POINTER :: ks_env
@ -1152,8 +1153,13 @@ CONTAINS
! Vhxc (KS potentials calculated externally)
CALL get_qs_env(qs_env, pw_env=pw_env)
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
! at the moment restricted to equal xc_sections for GS and ES
xc_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC")
!
IF (dft_control%do_admm) THEN
CALL get_qs_env(qs_env, admm_env=admm_env)
xc_section => admm_env%xc_section_primary
ELSE
xc_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC")
END IF
xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
CALL section_vals_val_get(xc_fun_section, "_SECTION_PARAMETERS_", i_val=myfun)
!
@ -1210,6 +1216,10 @@ CONTAINS
! add rho0 contributions to GS density (only for Coulomb) only for gapw
CALL get_rho0_mpole(local_rho_set_gs%rho0_mpole)
CALL pw_axpy(local_rho_set_gs%rho0_mpole%rho0_s_gs, rho_tot_gspace_gs)
IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
CALL get_qs_env(qs_env=qs_env, rho_core=rho_core)
CALL pw_axpy(rho_core, rho_tot_gspace_gs)
END IF
! compute GS potential
CALL auxbas_pw_pool%create_pw(v_hartree_gspace_gs, &
use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
@ -1225,7 +1235,7 @@ CONTAINS
END IF
IF (gapw) THEN
! ! Hartree grid PAW term
! Hartree grid PAW term
CPASSERT(do_ex)
CPASSERT(.NOT. use_virial)
IF (debug_forces) fodeb(1:3) = force(1)%g0s_Vh_elec(1:3, 1)
@ -1756,11 +1766,11 @@ CONTAINS
IF (debug_forces) THEN
fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
CALL para_env%sum(fodeb)
IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Pin*dKh*rhoz ", fodeb
IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Pin*dKhxc*rhoz ", fodeb
END IF
ELSE
IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
IF (myfun /= xc_none) THEN
IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
DO ispin = 1, nspins
CALL integrate_v_rspace(qs_env=qs_env, &
v_rspace=v_xc(ispin), &
@ -1769,14 +1779,8 @@ CONTAINS
gapw=.TRUE., &
calculate_forces=.TRUE.)
END DO
IF (debug_forces) THEN
fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
CALL para_env%sum(fodeb)
IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Pin*dKxc*rhoz ", fodeb
END IF
END IF ! my_fun
! Coulomb T+Dz
IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
DO ispin = 1, nspins
CALL pw_zero(v_xc(ispin))
IF (gapw) THEN ! Hartree potential of response density
@ -1794,7 +1798,7 @@ CONTAINS
IF (debug_forces) THEN
fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
CALL para_env%sum(fodeb)
IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Pin*dKh*rhoz ", fodeb
IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Pin*dKhxc*rhoz ", fodeb
END IF
END IF

4
tests/QS/regtest-tddfpt-force-gapw/TEST_FILES
View file

@ -19,4 +19,8 @@ h2o_t09.inp 0
h2o_t10.inp 0
h2o_t11.inp 0
h2o_t12.inp 0
#
bnt1.inp 0
bnt2.inp 0
bnt3.inp 0
#EOF

94
tests/QS/regtest-tddfpt-force-gapw/bnt1.inp Normal file
View file

@ -0,0 +1,94 @@
&GLOBAL
PROJECT bn_test
RUN_TYPE DEBUG
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
&PROPERTIES
&TDDFPT
KERNEL FULL
RKS_TRIPLETS F
NSTATES 1
MAX_ITER 50
CONVERGENCE [eV] 1.0e-8
&END TDDFPT
&END PROPERTIES
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL_UZH
&QS
METHOD GAPW
EPS_DEFAULT 1.E-10
EPSFIT 1.E-4
EPSISO 1.E-12
EPSRHO0 1.E-6
LMAXN0 4
GAPW_1C_BASIS EXT_SMALL
&END QS
&EXCITED_STATES T
STATE 1
DEBUG_FORCES T
&END EXCITED_STATES
&MGRID
CUTOFF 240
REL_CUTOFF 60
&END MGRID
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.E-6
MAX_SCF 30
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.00 5.00 5.00
PERIODIC NONE
&END CELL
&COORD
N 0.000000 0.000000 0.737566
B 0.000000 0.000000 -0.567357
H 0.000000 1.056538 -1.163089
H -0.000000 -1.056538 -1.163089
&END COORD
&KIND H
BASIS_SET DZV-GTH
POTENTIAL GTH-GGA-q1
&END KIND
&KIND B
BASIS_SET DZVP-GTH
POTENTIAL GTH-GGA-q3
&END KIND
&KIND N
BASIS_SET DZVP-GTH
POTENTIAL GTH-GGA-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&DEBUG
DEBUG_FORCES .TRUE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .FALSE.
DEBUG_POLARIZABILITY .FALSE.
CHECK_ATOM_FORCE 1 z
STOP_ON_MISMATCH T
DE 0.001
&END

95
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@ -0,0 +1,95 @@
&GLOBAL
PROJECT bn_test
RUN_TYPE DEBUG
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
&PROPERTIES
&TDDFPT
KERNEL FULL
RKS_TRIPLETS F
NSTATES 1
MAX_ITER 50
CONVERGENCE [eV] 1.0e-8
&END TDDFPT
&END PROPERTIES
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL_UZH
&QS
METHOD GAPW
FORCE_PAW
EPS_DEFAULT 1.E-10
EPSFIT 1.E-4
EPSISO 1.E-12
EPSRHO0 1.E-6
LMAXN0 4
GAPW_1C_BASIS EXT_SMALL
&END QS
&EXCITED_STATES T
STATE 1
DEBUG_FORCES T
&END EXCITED_STATES
&MGRID
CUTOFF 240
REL_CUTOFF 60
&END MGRID
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.E-6
MAX_SCF 30
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.00 5.00 5.00
PERIODIC NONE
&END CELL
&COORD
N 0.000000 0.000000 0.737566
B 0.000000 0.000000 -0.567357
H 0.000000 1.056538 -1.163089
H -0.000000 -1.056538 -1.163089
&END COORD
&KIND H
BASIS_SET DZV-GTH
POTENTIAL GTH-GGA-q1
&END KIND
&KIND B
BASIS_SET DZVP-GTH
POTENTIAL GTH-GGA-q3
&END KIND
&KIND N
BASIS_SET DZVP-GTH
POTENTIAL GTH-GGA-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&DEBUG
DEBUG_FORCES .TRUE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .FALSE.
DEBUG_POLARIZABILITY .FALSE.
CHECK_ATOM_FORCE 1 z
STOP_ON_MISMATCH T
DE 0.001
&END

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&GLOBAL
PROJECT bn_test
RUN_TYPE DEBUG
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
&PROPERTIES
&TDDFPT
KERNEL FULL
RKS_TRIPLETS F
NSTATES 1
MAX_ITER 50
CONVERGENCE [eV] 1.0e-8
&END TDDFPT
&END PROPERTIES
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL_UZH
&QS
METHOD GAPW
EPS_DEFAULT 1.E-10
EPSFIT 1.E-3
EPSISO 1.E-12
EPSRHO0 1.E-6
LMAXN0 4
GAPW_1C_BASIS EXT_SMALL
&END QS
&EXCITED_STATES T
STATE 1
DEBUG_FORCES T
&END EXCITED_STATES
&MGRID
CUTOFF 240
REL_CUTOFF 60
&END MGRID
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.E-6
MAX_SCF 30
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.00 5.00 5.00
PERIODIC NONE
&END CELL
&COORD
N 0.000000 0.000000 0.737566
B 0.000000 0.000000 -0.567357
H 0.000000 1.056538 -1.163089
H -0.000000 -1.056538 -1.163089
&END COORD
&KIND H
BASIS_SET DZV-GTH
POTENTIAL GTH-GGA-q1
&END KIND
&KIND B
BASIS_SET DZVP-GTH
POTENTIAL GTH-GGA-q3
&END KIND
&KIND N
BASIS_SET DZVP-GTH
POTENTIAL GTH-GGA-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&DEBUG
DEBUG_FORCES .TRUE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .FALSE.
DEBUG_POLARIZABILITY .FALSE.
CHECK_ATOM_FORCE 1 z
STOP_ON_MISMATCH T
DE 0.001
&END