diff --git a/data/BASIS_ADMM_ae b/data/BASIS_ADMM_ae new file mode 100644 index 0000000000..cbdab744d6 --- /dev/null +++ b/data/BASIS_ADMM_ae @@ -0,0 +1,957 @@ +#---------------------------------------------------------------------- +# 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 + + diff --git a/src/response_solver.F b/src/response_solver.F index d8cd49ec33..a1660e8db1 100644 --- a/src/response_solver.F +++ b/src/response_solver.F @@ -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 diff --git a/tests/QS/regtest-tddfpt-force-gapw/TEST_FILES b/tests/QS/regtest-tddfpt-force-gapw/TEST_FILES index 379c2ef08a..2a03931bf0 100644 --- a/tests/QS/regtest-tddfpt-force-gapw/TEST_FILES +++ b/tests/QS/regtest-tddfpt-force-gapw/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-tddfpt-force-gapw/bnt1.inp b/tests/QS/regtest-tddfpt-force-gapw/bnt1.inp new file mode 100644 index 0000000000..175ca1f742 --- /dev/null +++ b/tests/QS/regtest-tddfpt-force-gapw/bnt1.inp @@ -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 + + diff --git a/tests/QS/regtest-tddfpt-force-gapw/bnt2.inp b/tests/QS/regtest-tddfpt-force-gapw/bnt2.inp new file mode 100644 index 0000000000..de5cfe363e --- /dev/null +++ b/tests/QS/regtest-tddfpt-force-gapw/bnt2.inp @@ -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 + + diff --git a/tests/QS/regtest-tddfpt-force-gapw/bnt3.inp b/tests/QS/regtest-tddfpt-force-gapw/bnt3.inp new file mode 100644 index 0000000000..a7d73bb1e9 --- /dev/null +++ b/tests/QS/regtest-tddfpt-force-gapw/bnt3.inp @@ -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-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 + +