psi4-data 1:1.1-5 / usr / share / psi4 / samples / sapt6 / test.in

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/usr/share/psi4/samples/sapt6/test.in is in psi4-data 1:1.1-5.

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#! checks that all SAPT physical components (elst, exch, indc, disp) and
#! total IE are being computed correctly for SAPT2+3(CCD)dMP2/aug-cc-pvdz and
#! all lesser methods thereof.

h2kc = psi_hartree2kcalmol
digits = 3

def_mem = get_memory()
compare_integers(524288000, def_mem, 'Default mem set correctly')
set_memory('600.0 MB')
set_mem = get_memory()
compare_integers(600000000, set_mem, 'Given MiB mem set correctly by fn')
memory 600.0 mib
set_mem2 = get_memory()
compare_integers(629145600, set_mem2, 'Given MiB mem set correctly by parse')

#set print 3  # shows psivars being computed

molecule s222 {
0 1
O  -1.551007  -0.114520   0.000000
H  -1.934259   0.762503   0.000000
H  -0.599677   0.040712   0.000000
--
0 1
O   1.350625   0.111469   0.000000
H   1.680398  -0.373741  -0.758561
H   1.680398  -0.373741   0.758561
units angstrom
}


set basis aug-cc-pvdz
set freeze_core true
#set nat_orbs_t2 true  # this trio now default
#set nat_orbs_t3 true
#set nat_orbs_v4 true
set occ_tolerance 1.0e-6
set do_mbpt_disp true

# extracted from psi4 screen output.
#   a1 matches sapt benchmark paper
#   a0 reduces from a1 formulas
refs = {}
refs['a0'] = {}
refs['a1'] = {}
refs['a0']['HF'] = {}
refs['a1']['HF'] = {}
refs['a0']['SAPT0'] = {}
refs['a1']['SAPT0'] = {}
refs['a0']['SAPT0']['ELST ENERGY'] =   -8.39320863
refs['a0']['SAPT0']['EXCH ENERGY'] =    7.03954672
refs['a0']['SAPT0']['IND ENERGY' ] =   -2.21474970
refs['a0']['SAPT0']['DISP ENERGY'] =   -1.81818625
refs['a1']['SAPT0']['ELST ENERGY'] =   -8.39320863
refs['a1']['SAPT0']['EXCH ENERGY'] =    7.03954672
refs['a1']['SAPT0']['IND ENERGY' ] =   -2.21474970
refs['a1']['SAPT0']['DISP ENERGY'] =   -1.81526996

refs['a1']['SSAPT0'] = {}  # really a3
refs['a1']['SSAPT0']['ELST ENERGY'] =   -8.39320863
refs['a1']['SSAPT0']['EXCH ENERGY'] =    7.03954672
refs['a1']['SSAPT0']['IND ENERGY' ] =   -2.18091513
refs['a1']['SSAPT0']['DISP ENERGY'] =   -1.80937423
refs['a1']['SSAPT0']['TOTAL ENERGY'] =  -5.34395126
refs['a0']['SSAPT0'] = refs['a1']['SSAPT0']

refs['a0']['SAPT2'] = {}
refs['a1']['SAPT2'] = {}
refs['a0']['SAPT2']['ELST ENERGY'] =   -8.36503179
refs['a0']['SAPT2']['EXCH ENERGY'] =    8.41972860
refs['a0']['SAPT2']['IND ENERGY' ] =   -2.45553242
refs['a0']['SAPT2']['DISP ENERGY'] =   -1.81818625
refs['a1']['SAPT2']['ELST ENERGY'] =   -8.36503179
refs['a1']['SAPT2']['EXCH ENERGY'] =    8.42966618
refs['a1']['SAPT2']['IND ENERGY' ] =   -2.45348353
refs['a1']['SAPT2']['DISP ENERGY'] =   -1.81526996
refs['a0']['SAPT2+'] = {}
refs['a1']['SAPT2+'] = {}
refs['a0']['SAPT2+']['ELST ENERGY'] =  -8.36503179
refs['a0']['SAPT2+']['EXCH ENERGY'] =   8.41972860
refs['a0']['SAPT2+']['IND ENERGY' ] =  -2.45553242
refs['a0']['SAPT2+']['DISP ENERGY'] =  -2.20135127
refs['a1']['SAPT2+']['ELST ENERGY'] =  -8.36503179
refs['a1']['SAPT2+']['EXCH ENERGY'] =   8.42966618
refs['a1']['SAPT2+']['IND ENERGY' ] =  -2.45348353
refs['a1']['SAPT2+']['DISP ENERGY'] =  -2.19843498
refs['a0']['SAPT2+(CCD)'] = {}
refs['a1']['SAPT2+(CCD)'] = {}
refs['a0']['SAPT2+(CCD)']['ELST ENERGY'] =  -8.36503179
refs['a0']['SAPT2+(CCD)']['EXCH ENERGY'] =   8.41972860
refs['a0']['SAPT2+(CCD)']['IND ENERGY' ] =  -2.45553242
refs['a0']['SAPT2+(CCD)']['DISP ENERGY'] =  -2.17849352
refs['a1']['SAPT2+(CCD)']['ELST ENERGY'] =  -8.36503179
refs['a1']['SAPT2+(CCD)']['EXCH ENERGY'] =   8.42966618
refs['a1']['SAPT2+(CCD)']['IND ENERGY' ] =  -2.45348353
refs['a1']['SAPT2+(CCD)']['DISP ENERGY'] =  -2.17557722
refs['a0']['SAPT2+DMP2'] = {}
refs['a1']['SAPT2+DMP2'] = {}
refs['a0']['SAPT2+DMP2']['ELST ENERGY'] =  -8.36503179
refs['a0']['SAPT2+DMP2']['EXCH ENERGY'] =   8.41972860
refs['a0']['SAPT2+DMP2']['IND ENERGY' ] =  -2.60204338
refs['a0']['SAPT2+DMP2']['DISP ENERGY'] =  -2.20135127
refs['a1']['SAPT2+DMP2']['ELST ENERGY'] =  -8.36503179
refs['a1']['SAPT2+DMP2']['EXCH ENERGY'] =   8.42966618
refs['a1']['SAPT2+DMP2']['IND ENERGY' ] =  -2.61489725
refs['a1']['SAPT2+DMP2']['DISP ENERGY'] =  -2.19843498
refs['a0']['SAPT2+(CCD)DMP2'] = {}
refs['a1']['SAPT2+(CCD)DMP2'] = {}
refs['a0']['SAPT2+(CCD)DMP2']['ELST ENERGY'] =  -8.36503179
refs['a0']['SAPT2+(CCD)DMP2']['EXCH ENERGY'] =   8.41972860
refs['a0']['SAPT2+(CCD)DMP2']['IND ENERGY' ] =  -2.60204338
refs['a0']['SAPT2+(CCD)DMP2']['DISP ENERGY'] =  -2.17849352
refs['a1']['SAPT2+(CCD)DMP2']['ELST ENERGY'] =  -8.36503179
refs['a1']['SAPT2+(CCD)DMP2']['EXCH ENERGY'] =   8.42966618
refs['a1']['SAPT2+(CCD)DMP2']['IND ENERGY' ] =  -2.61489725
refs['a1']['SAPT2+(CCD)DMP2']['DISP ENERGY'] =  -2.17557722
refs['a0']['SAPT2+(3)'] = {}
refs['a1']['SAPT2+(3)'] = {}
refs['a0']['SAPT2+(3)']['ELST ENERGY'] =   -8.19846855
refs['a0']['SAPT2+(3)']['EXCH ENERGY'] =    8.41972860
refs['a0']['SAPT2+(3)']['IND ENERGY' ] =   -2.45553242
refs['a0']['SAPT2+(3)']['DISP ENERGY'] =   -2.16395183
refs['a1']['SAPT2+(3)']['ELST ENERGY'] =   -8.19846855
refs['a1']['SAPT2+(3)']['EXCH ENERGY'] =    8.42966618
refs['a1']['SAPT2+(3)']['IND ENERGY' ] =   -2.45348353
refs['a1']['SAPT2+(3)']['DISP ENERGY'] =   -2.16103554
refs['a0']['SAPT2+(3)(CCD)'] = {}
refs['a1']['SAPT2+(3)(CCD)'] = {}
refs['a0']['SAPT2+(3)(CCD)']['ELST ENERGY'] =   -8.19846855
refs['a0']['SAPT2+(3)(CCD)']['EXCH ENERGY'] =    8.41972860
refs['a0']['SAPT2+(3)(CCD)']['IND ENERGY' ] =   -2.45553242
refs['a0']['SAPT2+(3)(CCD)']['DISP ENERGY'] =   -2.14109407
refs['a1']['SAPT2+(3)(CCD)']['ELST ENERGY'] =   -8.19846855
refs['a1']['SAPT2+(3)(CCD)']['EXCH ENERGY'] =    8.42966618
refs['a1']['SAPT2+(3)(CCD)']['IND ENERGY' ] =   -2.45348353
refs['a1']['SAPT2+(3)(CCD)']['DISP ENERGY'] =   -2.13817778
refs['a0']['SAPT2+(3)DMP2'] = {}
refs['a1']['SAPT2+(3)DMP2'] = {}
refs['a0']['SAPT2+(3)DMP2']['ELST ENERGY'] =   -8.19846855
refs['a0']['SAPT2+(3)DMP2']['EXCH ENERGY'] =    8.41972860
refs['a0']['SAPT2+(3)DMP2']['IND ENERGY' ] =   -2.60204338
refs['a0']['SAPT2+(3)DMP2']['DISP ENERGY'] =   -2.16395183
refs['a1']['SAPT2+(3)DMP2']['ELST ENERGY'] =   -8.19846855
refs['a1']['SAPT2+(3)DMP2']['EXCH ENERGY'] =    8.42966618
refs['a1']['SAPT2+(3)DMP2']['IND ENERGY' ] =   -2.61489725
refs['a1']['SAPT2+(3)DMP2']['DISP ENERGY'] =   -2.16103554
refs['a0']['SAPT2+(3)(CCD)DMP2'] = {}
refs['a1']['SAPT2+(3)(CCD)DMP2'] = {}
refs['a0']['SAPT2+(3)(CCD)DMP2']['ELST ENERGY'] =   -8.19846855
refs['a0']['SAPT2+(3)(CCD)DMP2']['EXCH ENERGY'] =    8.41972860
refs['a0']['SAPT2+(3)(CCD)DMP2']['IND ENERGY' ] =   -2.60204338
refs['a0']['SAPT2+(3)(CCD)DMP2']['DISP ENERGY'] =   -2.14109407
refs['a1']['SAPT2+(3)(CCD)DMP2']['ELST ENERGY'] =   -8.19846855
refs['a1']['SAPT2+(3)(CCD)DMP2']['EXCH ENERGY'] =    8.42966618
refs['a1']['SAPT2+(3)(CCD)DMP2']['IND ENERGY' ] =   -2.61489725
refs['a1']['SAPT2+(3)(CCD)DMP2']['DISP ENERGY'] =   -2.13817778
refs['a0']['SAPT2+3'] = {}
refs['a1']['SAPT2+3'] = {}
refs['a0']['SAPT2+3']['ELST ENERGY'] =   -8.19846855
refs['a0']['SAPT2+3']['EXCH ENERGY'] =    8.41972860
refs['a0']['SAPT2+3']['IND ENERGY' ] =   -2.45553242
refs['a0']['SAPT2+3']['DISP ENERGY'] =   -2.27158925
refs['a1']['SAPT2+3']['ELST ENERGY'] =   -8.19846855
refs['a1']['SAPT2+3']['EXCH ENERGY'] =    8.42966618
refs['a1']['SAPT2+3']['IND ENERGY' ] =   -2.45348353
refs['a1']['SAPT2+3']['DISP ENERGY'] =   -2.26529951
refs['a0']['SAPT2+3(CCD)'] = {}
refs['a1']['SAPT2+3(CCD)'] = {}
refs['a0']['SAPT2+3(CCD)']['ELST ENERGY'] =   -8.19846855
refs['a0']['SAPT2+3(CCD)']['EXCH ENERGY'] =    8.41972860
refs['a0']['SAPT2+3(CCD)']['IND ENERGY' ] =   -2.45553242
refs['a0']['SAPT2+3(CCD)']['DISP ENERGY'] =   -2.24873150
refs['a1']['SAPT2+3(CCD)']['ELST ENERGY'] =   -8.19846855
refs['a1']['SAPT2+3(CCD)']['EXCH ENERGY'] =    8.42966618
refs['a1']['SAPT2+3(CCD)']['IND ENERGY' ] =   -2.45348353
refs['a1']['SAPT2+3(CCD)']['DISP ENERGY'] =   -2.24244175
refs['a0']['SAPT2+3DMP2'] = {}
refs['a1']['SAPT2+3DMP2'] = {}
refs['a0']['SAPT2+3DMP2']['ELST ENERGY'] =   -8.19846855
refs['a0']['SAPT2+3DMP2']['EXCH ENERGY'] =    8.41972860
refs['a0']['SAPT2+3DMP2']['IND ENERGY' ] =   -2.50584803
refs['a0']['SAPT2+3DMP2']['DISP ENERGY'] =   -2.27158925
refs['a1']['SAPT2+3DMP2']['ELST ENERGY'] =   -8.19846855
refs['a1']['SAPT2+3DMP2']['EXCH ENERGY'] =    8.42966618
refs['a1']['SAPT2+3DMP2']['IND ENERGY' ] =   -2.52215774
refs['a1']['SAPT2+3DMP2']['DISP ENERGY'] =   -2.26529951
refs['a0']['SAPT2+3(CCD)DMP2'] = {}
refs['a1']['SAPT2+3(CCD)DMP2'] = {}
refs['a0']['SAPT2+3(CCD)DMP2']['ELST ENERGY'] =   -8.19846855
refs['a0']['SAPT2+3(CCD)DMP2']['EXCH ENERGY'] =    8.41972860
refs['a0']['SAPT2+3(CCD)DMP2']['IND ENERGY' ] =   -2.50584803
refs['a0']['SAPT2+3(CCD)DMP2']['DISP ENERGY'] =   -2.24873150
refs['a1']['SAPT2+3(CCD)DMP2']['ELST ENERGY'] =   -8.19846855
refs['a1']['SAPT2+3(CCD)DMP2']['EXCH ENERGY'] =    8.42966618
refs['a1']['SAPT2+3(CCD)DMP2']['IND ENERGY' ] =   -2.52215774
refs['a1']['SAPT2+3(CCD)DMP2']['DISP ENERGY'] =   -2.24244175

refs['a0']['HF']['TOTAL ENERGY'] =  -3.56841161
refs['a0']['SAPT0']['TOTAL ENERGY'] =  -5.38659786
refs['a0']['SAPT2']['TOTAL ENERGY'] =  -4.21902186
refs['a0']['SAPT2+']['TOTAL ENERGY'] =  -4.60218688
refs['a0']['SAPT2+(3)']['TOTAL ENERGY'] =  -4.39822419
refs['a0']['SAPT2+3']['TOTAL ENERGY'] =  -4.50586162
refs['a0']['SAPT2+DMP2']['TOTAL ENERGY'] =  -4.74869784
refs['a0']['SAPT2+(3)DMP2']['TOTAL ENERGY'] =  -4.54473516
refs['a0']['SAPT2+3DMP2']['TOTAL ENERGY'] =  -4.55617723
refs['a0']['SAPT2+(CCD)']['TOTAL ENERGY'] =  -4.57932912
refs['a0']['SAPT2+(3)(CCD)']['TOTAL ENERGY'] =  -4.37536644
refs['a0']['SAPT2+3(CCD)']['TOTAL ENERGY'] =  -4.48300386
refs['a0']['SAPT2+(CCD)DMP2']['TOTAL ENERGY'] =  -4.72584008
refs['a0']['SAPT2+(3)(CCD)DMP2']['TOTAL ENERGY'] =  -4.52187740
refs['a0']['SAPT2+3(CCD)DMP2']['TOTAL ENERGY'] =  -4.53331948

refs['a1']['HF']['TOTAL ENERGY'] =  -3.56841161
refs['a1']['SAPT0']['TOTAL ENERGY'] =  -5.38368157
refs['a1']['SAPT2']['TOTAL ENERGY'] =  -4.20411910
refs['a1']['SAPT2+']['TOTAL ENERGY'] =  -4.58728412
refs['a1']['SAPT2+(3)']['TOTAL ENERGY'] =  -4.38332144
refs['a1']['SAPT2+3']['TOTAL ENERGY'] =  -4.48758541
refs['a1']['SAPT2+DMP2']['TOTAL ENERGY'] =  -4.74869784
refs['a1']['SAPT2+(3)DMP2']['TOTAL ENERGY'] =  -4.54473516
refs['a1']['SAPT2+3DMP2']['TOTAL ENERGY'] =  -4.55625962
refs['a1']['SAPT2+(CCD)']['TOTAL ENERGY'] =  -4.56442636
refs['a1']['SAPT2+(3)(CCD)']['TOTAL ENERGY'] =  -4.36046368
refs['a1']['SAPT2+3(CCD)']['TOTAL ENERGY'] =  -4.46472765
refs['a1']['SAPT2+(CCD)DMP2']['TOTAL ENERGY'] =  -4.72584008
refs['a1']['SAPT2+(3)(CCD)DMP2']['TOTAL ENERGY'] =  -4.52187740
refs['a1']['SAPT2+3(CCD)DMP2']['TOTAL ENERGY'] =  -4.53340186


# alpha=1 vals from perl scripts & sapt benchmarking paper --> qcdb scripts
#   these are same as 'a1' above
refs['qa1'] = {}
# SAPT0
refs['qa1']['SAPT0'] = {}  # SAPT0-SA-adz  #TEST
refs['qa1']['SAPT0']['ELST ENERGY' ] =  -8.3932
refs['qa1']['SAPT0']['EXCH ENERGY' ] =   7.0396
refs['qa1']['SAPT0']['IND ENERGY'  ] =  -2.2148
refs['qa1']['SAPT0']['DISP ENERGY' ] =  -1.8153
refs['qa1']['SAPT0']['TOTAL ENERGY'] =  -5.3837
# sSAPT0
refs['qa1']['SSAPT0'] = {}  # SAPT0S-SA-adz  #TEST
refs['qa1']['SSAPT0']['ELST ENERGY' ] =  -8.3932
refs['qa1']['SSAPT0']['EXCH ENERGY' ] =   7.0396
refs['qa1']['SSAPT0']['IND ENERGY'  ] =  -2.1809
refs['qa1']['SSAPT0']['DISP ENERGY' ] =  -1.8094
refs['qa1']['SSAPT0']['TOTAL ENERGY'] =  -5.3440
# SCS-SAPT0
# scs-sapt0 has a definition and we check it here but that shouldn't be
#   taken for evidence that the method is any good whatsoever or that we
#   endorse it.
refs['qa1']['SCS-SAPT0'] = {}  # SAPTSCS-SA-adz  #TEST
refs['qa1']['SCS-SAPT0']['ELST ENERGY' ] =  -8.3932
refs['qa1']['SCS-SAPT0']['EXCH ENERGY' ] =   7.0396
refs['qa1']['SCS-SAPT0']['IND ENERGY'  ] =  -2.2148
refs['qa1']['SCS-SAPT0']['DISP ENERGY' ] =  -1.7171
refs['qa1']['SCS-SAPT0']['TOTAL ENERGY'] =  -5.2855
# SAPT2
refs['qa1']['SAPT2'] = {}  # SAPT2-SA-adz  #TEST
refs['qa1']['SAPT2']['ELST ENERGY' ] =  -8.3650
refs['qa1']['SAPT2']['EXCH ENERGY' ] =   8.4297
refs['qa1']['SAPT2']['IND ENERGY'  ] =  -2.4535
refs['qa1']['SAPT2']['DISP ENERGY' ] =  -1.8153
refs['qa1']['SAPT2']['TOTAL ENERGY'] =  -4.2041
# SAPT2+
refs['qa1']['SAPT2+'] = {}  # SAPT2P-SA-adz  #TEST
refs['qa1']['SAPT2+']['ELST ENERGY' ] =  -8.3650
refs['qa1']['SAPT2+']['EXCH ENERGY' ] =   8.4297
refs['qa1']['SAPT2+']['IND ENERGY'  ] =  -2.4535
refs['qa1']['SAPT2+']['DISP ENERGY' ] =  -2.1984
refs['qa1']['SAPT2+']['TOTAL ENERGY'] =  -4.5873
refs['qa1']['SAPT2+(CCD)'] = {}  # SAPT2PC-SA-adz  #TEST
refs['qa1']['SAPT2+(CCD)']['ELST ENERGY' ] =  -8.3650
refs['qa1']['SAPT2+(CCD)']['EXCH ENERGY' ] =   8.4297
refs['qa1']['SAPT2+(CCD)']['IND ENERGY'  ] =  -2.4535
refs['qa1']['SAPT2+(CCD)']['DISP ENERGY' ] =  -2.1758
refs['qa1']['SAPT2+(CCD)']['TOTAL ENERGY'] =  -4.5646
refs['qa1']['SAPT2+DMP2'] = {}  # SAPT2PM-SA-adz  #TEST
refs['qa1']['SAPT2+DMP2']['ELST ENERGY' ] =  -8.3650
refs['qa1']['SAPT2+DMP2']['EXCH ENERGY' ] =   8.4297
refs['qa1']['SAPT2+DMP2']['IND ENERGY'  ] =  -2.6152
refs['qa1']['SAPT2+DMP2']['DISP ENERGY' ] =  -2.1984
refs['qa1']['SAPT2+DMP2']['TOTAL ENERGY'] =  -4.7490
refs['qa1']['SAPT2+(CCD)DMP2'] = {}  # SAPT2PCM-SA-adz  #TEST
refs['qa1']['SAPT2+(CCD)DMP2']['ELST ENERGY' ] =  -8.3650
refs['qa1']['SAPT2+(CCD)DMP2']['EXCH ENERGY' ] =   8.4297
refs['qa1']['SAPT2+(CCD)DMP2']['IND ENERGY'  ] =  -2.6152
refs['qa1']['SAPT2+(CCD)DMP2']['DISP ENERGY' ] =  -2.1758
refs['qa1']['SAPT2+(CCD)DMP2']['TOTAL ENERGY'] =  -4.7264
# SAPT2+(3)
refs['qa1']['SAPT2+(3)'] = {}  # SAPT3-SA-adz  #TEST
refs['qa1']['SAPT2+(3)']['ELST ENERGY' ] =  -8.1985
refs['qa1']['SAPT2+(3)']['EXCH ENERGY' ] =   8.4297
refs['qa1']['SAPT2+(3)']['IND ENERGY'  ] =  -2.4535
refs['qa1']['SAPT2+(3)']['DISP ENERGY' ] =  -2.1610
refs['qa1']['SAPT2+(3)']['TOTAL ENERGY'] =  -4.3833
refs['qa1']['SAPT2+(3)(CCD)'] = {}  # SAPT3C-SA-adz  #TEST
refs['qa1']['SAPT2+(3)(CCD)']['ELST ENERGY' ] =  -8.1985
refs['qa1']['SAPT2+(3)(CCD)']['EXCH ENERGY' ] =   8.4297
refs['qa1']['SAPT2+(3)(CCD)']['IND ENERGY'  ] =  -2.4535
refs['qa1']['SAPT2+(3)(CCD)']['DISP ENERGY' ] =  -2.1384
refs['qa1']['SAPT2+(3)(CCD)']['TOTAL ENERGY'] =  -4.3607
refs['qa1']['SAPT2+(3)DMP2'] = {}  # SAPT3M-SA-adz  #TEST
refs['qa1']['SAPT2+(3)DMP2']['ELST ENERGY' ] =  -8.1985
refs['qa1']['SAPT2+(3)DMP2']['EXCH ENERGY' ] =   8.4297
refs['qa1']['SAPT2+(3)DMP2']['IND ENERGY'  ] =  -2.6152
refs['qa1']['SAPT2+(3)DMP2']['DISP ENERGY' ] =  -2.1610
refs['qa1']['SAPT2+(3)DMP2']['TOTAL ENERGY'] =  -4.5450
refs['qa1']['SAPT2+(3)(CCD)DMP2'] = {}  # SAPT3CM-SA-adz  #TEST
refs['qa1']['SAPT2+(3)(CCD)DMP2']['ELST ENERGY' ] =  -8.1985
refs['qa1']['SAPT2+(3)(CCD)DMP2']['EXCH ENERGY' ] =   8.4297
refs['qa1']['SAPT2+(3)(CCD)DMP2']['IND ENERGY'  ] =  -2.6152
refs['qa1']['SAPT2+(3)(CCD)DMP2']['DISP ENERGY' ] =  -2.1384
refs['qa1']['SAPT2+(3)(CCD)DMP2']['TOTAL ENERGY'] =  -4.5224
# SAPT2+3
refs['qa1']['SAPT2+3'] = {}  # SAPT3F-SA-adz  #TEST
refs['qa1']['SAPT2+3']['ELST ENERGY' ] =  -8.1985
refs['qa1']['SAPT2+3']['EXCH ENERGY' ] =   8.4297
refs['qa1']['SAPT2+3']['IND ENERGY'  ] =  -2.4535
refs['qa1']['SAPT2+3']['DISP ENERGY' ] =  -2.2653
refs['qa1']['SAPT2+3']['TOTAL ENERGY'] =  -4.4876
refs['qa1']['SAPT2+3(CCD)'] = {}  # SAPT3FC-SA-adz (SAPTCCD)  #TEST
refs['qa1']['SAPT2+3(CCD)']['ELST ENERGY' ] =  -8.1985
refs['qa1']['SAPT2+3(CCD)']['EXCH ENERGY' ] =   8.4297
refs['qa1']['SAPT2+3(CCD)']['IND ENERGY'  ] =  -2.4535
refs['qa1']['SAPT2+3(CCD)']['DISP ENERGY' ] =  -2.2427
refs['qa1']['SAPT2+3(CCD)']['TOTAL ENERGY'] =  -4.4649
refs['qa1']['SAPT2+3DMP2'] = {}  # SAPT3FM-SA-adz  #TEST
refs['qa1']['SAPT2+3DMP2']['ELST ENERGY' ] =  -8.1985
refs['qa1']['SAPT2+3DMP2']['EXCH ENERGY' ] =   8.4297
refs['qa1']['SAPT2+3DMP2']['IND ENERGY'  ] =  -2.5225
refs['qa1']['SAPT2+3DMP2']['DISP ENERGY' ] =  -2.2653
refs['qa1']['SAPT2+3DMP2']['TOTAL ENERGY'] =  -4.5566
refs['qa1']['SAPT2+3(CCD)DMP2'] = {}  # SAPT3FCM-SA-adz (SAPTCCDM)  #TEST
refs['qa1']['SAPT2+3(CCD)DMP2']['ELST ENERGY' ] =  -8.1985
refs['qa1']['SAPT2+3(CCD)DMP2']['EXCH ENERGY' ] =   8.4297
refs['qa1']['SAPT2+3(CCD)DMP2']['IND ENERGY'  ] =  -2.5225
refs['qa1']['SAPT2+3(CCD)DMP2']['DISP ENERGY' ] =  -2.2427
refs['qa1']['SAPT2+3(CCD)DMP2']['TOTAL ENERGY'] =  -4.5339


# define what free sapt methods may be expected from first method
codes = [
['SAPT0', 'SCS-SAPT0', 'SSAPT0'],
['SSAPT0', 'SCS-SAPT0', 'SAPT0'],
['SAPT2', 'SAPT0', 'SSAPT0'],
['SAPT2+', 'SAPT0', 'SSAPT0', 'SAPT2', 'SAPT2+'],
['SAPT2+(CCD)', 'SAPT0', 'SSAPT0', 'SAPT2', 'SAPT2+'],
['SAPT2+DMP2', 'SAPT0', 'SSAPT0', 'SAPT2', 'SAPT2+'],
['SAPT2+(CCD)DMP2', 'SAPT0', 'SSAPT0', 'SAPT2', 'SAPT2+', 'SAPT2+(CCD)', 'SAPT2+DMP2'],
['SAPT2+(3)', 'SAPT0', 'SSAPT0', 'SAPT2', 'SAPT2+'],
['SAPT2+(3)(CCD)', 'SAPT0', 'SSAPT0', 'SAPT2', 'SAPT2+', 'SAPT2+(CCD)', 'SAPT2+(3)'],
['SAPT2+(3)DMP2', 'SAPT0', 'SSAPT0', 'SAPT2', 'SAPT2+', 'SAPT2+DMP2', 'SAPT2+(3)'],
['SAPT2+(3)(CCD)DMP2', 'SAPT0', 'SSAPT0', 'SAPT2', 'SAPT2+', 'SAPT2+(CCD)', 'SAPT2+DMP2', 'SAPT2+(CCD)DMP2', 'SAPT2+(3)', 'SAPT2+(3)(CCD)', 'SAPT2+(3)DMP2'],
['SAPT2+3', 'SAPT0', 'SSAPT0', 'SAPT2', 'SAPT2+', 'SAPT2+(3)'],
['SAPT2+3(CCD)', 'SAPT0', 'SSAPT0', 'SAPT2', 'SAPT2+', 'SAPT2+(CCD)', 'SAPT2+(3)', 'SAPT2+(3)(CCD)', 'SAPT2+3'],
['SAPT2+3DMP2', 'SAPT0', 'SSAPT0', 'SAPT2', 'SAPT2+', 'SAPT2+DMP2', 'SAPT2+(3)', 'SAPT2+(3)DMP2', 'SAPT2+3'],
['SAPT2+3(CCD)DMP2', 'SAPT0', 'SSAPT0', 'SAPT2', 'SAPT2+', 'SAPT2+(CCD)', 'SAPT2+DMP2', 'SAPT2+(CCD)DMP2', 'SAPT2+(3)', 'SAPT2+(3)(CCD)', 'SAPT2+(3)DMP2', 'SAPT2+(3)(CCD)DMP2', 'SAPT2+3', 'SAPT2+3(CCD)', 'SAPT2+3DMP2'],
]

# test with alpha = 1.0 against sapt benchmarking paper refs
set EXCH_SCALE_ALPHA 1.0
alpha = 'qa1'

for codelist in [codes[0], codes[2], codes[6], codes[14]]:
    method = codelist[0]
    energy(method)
    print('        <<< %s >>>' % method)
    for subcode in codelist:
        for term in ['ELST ENERGY', 'EXCH ENERGY', 'IND ENERGY', 'DISP ENERGY', 'TOTAL ENERGY']:
            pv = ' '.join([subcode, term])
            compare_values(refs[alpha][subcode][term], h2kc * get_variable(pv), digits, pv)  #TEST
            if subcode == method:
                gpv = ' '.join(['SAPT', term])
                compare_values(refs[alpha][subcode][term], h2kc * get_variable(gpv), digits, gpv)  #TEST
    compare_values(refs[alpha][method]['TOTAL ENERGY'], h2kc * get_variable('CURRENT ENERGY'), digits, 'CURRENT ENERGY')  #TEST

    clean()
    clean_variables()

# test with alpha = 0.0 against current JG sapt output
set EXCH_SCALE_ALPHA 0.0
alpha = 'a0'

for codelist in [codes[1], codes[3], codes[9]]:
    method = codelist[0]
    energy(method)
    print('        <<< %s >>>' % method)
    for subcode in codelist:
        if subcode == 'SCS-SAPT0':
            continue
        for term in ['ELST ENERGY', 'EXCH ENERGY', 'IND ENERGY', 'DISP ENERGY', 'TOTAL ENERGY']:
            pv = ' '.join([subcode, term])
            compare_values(refs[alpha][subcode][term], h2kc * get_variable(pv), digits, pv)  #TEST
            if subcode == method:
                gpv = ' '.join(['SAPT', term])
                compare_values(refs[alpha][subcode][term], h2kc * get_variable(gpv), digits, gpv)  #TEST
    compare_values(refs[alpha][method]['TOTAL ENERGY'], h2kc * get_variable('CURRENT ENERGY'), digits, 'CURRENT ENERGY')  #TEST

    clean()
    clean_variables()

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