def Run(mm):
try:
tester = psr.testing.Tester("Testing Boys and Bernardi CP")
tester.print_header()
pulsar_psi4.pulsar_psi4_setup(mm)
LoadDefaultModules(mm)
mm.change_option("PSI4_SCF","BASIS_SET","sto-3g")
mm.change_option("PSR_CP","METHOD","PSI4_SCF")
mm.change_option("PSR_MBE","METHOD","PSI4_SCF")
mm.change_option("PSI4_SCF","PRINT",0)
mol=psr.system.make_system("""
0 1
O 1.2361419 1.0137761 -0.0612424
H 0.5104418 0.8944555 0.5514190
H 1.9926927 1.1973129 0.4956931
O -0.9957202 0.0160415 1.2422556
H -1.4542703 -0.5669741 1.8472817
H -0.9377950 -0.4817912 0.4267562
O -0.2432343 -1.0198566 -1.1953808
H 0.4367536 -0.3759433 -0.9973297
H -0.5031835 -0.8251492 -2.0957959
""")
mol = ApplyBasis(mol,"sto-3g","sto-3g")
wfn=psr.datastore.Wavefunction()
wfn.system=mol
MyMod=mm.get_module("PSR_CP",0)
NewWfn,Egy=MyMod.deriv(0,wfn)
tester.test("Testing CP Energy via Deriv(0)", True, CompareEgy, Egy[0])
NewWfn,Egy=MyMod.energy(wfn)
tester.test("Testing CP Energy via Energy()", True, CompareEgy, Egy)
NewWfn,Egy=MyMod.deriv(1,wfn)
tester.test("Testing CP Gradient via Deriv(1)", True, CompareGrad, Egy)
NewWfn,Egy=MyMod.gradient(wfn)
tester.test("Testing CP Gradient via Gradient()", True, CompareGrad, Egy)
tester.print_results()
except Exception as e:
psr.output.Output("Caught exception in main handler\n")
traceback.print_exc()
def Run(mm):
try:
tester = psr.testing.Tester("Testing Various Flavors of MBE")
tester.print_header()
pulsar_psi4.pulsar_psi4_setup(mm)
LoadDefaultModules(mm)
mm.change_option("PSR_BOND_FRAG","TRUNCATION_ORDER",2)
mm.change_option("PSI4_SCF","BASIS_SET","sto-3g")
mm.change_option("PSR_MBE","METHOD","PSI4_SCF")
mm.change_option("PSR_MBE","FRAGMENTIZER","PSR_BOND_FRAG")
mm.duplicate_key("PSR_MBE","PSR_VMFC")
mm.change_option("PSR_VMFC","METHOD","PSI4_SCF")
mm.change_option("PSR_VMFC","FRAGMENTIZER","PSR_VMFC_FRAG")
mm.change_option("PSI4_SCF","PRINT",0)#Set to 1+ to see all the output
mol=psr.system.make_system("""
0 1
O 1.2361419 1.0137761 -0.0612424
H 0.5104418 0.8944555 0.5514190
H 1.9926927 1.1973129 0.4956931
O -0.9957202 0.0160415 1.2422556
H -1.4542703 -0.5669741 1.8472817
H -0.9377950 -0.4817912 0.4267562
O -0.2432343 -1.0198566 -1.1953808
H 0.4367536 -0.3759433 -0.9973297
H -0.5031835 -0.8251492 -2.0957959
""")
mol = ApplyBasis(mol,"sto-3g","sto-3g")
wfn=psr.datastore.Wavefunction()
wfn.system=mol
MyMod=mm.get_module("PSR_MBE",0)
NewWfn,Egy=MyMod.deriv(0,wfn)
tester.test("Testing MBE(2) Energy via Deriv(0)",True,CompareEgy,Egy[0],UnCPEgy)
NewWfn,Egy=MyMod.energy(wfn)
tester.test("Testing MBE(2) Energy via Energy()",True,CompareEgy,Egy,UnCPEgy)
NewWfn,Grad=MyMod.deriv(1,wfn)
tester.test("Testing MBE(2) Gradient via Deriv(1)",True, CompareGrad,Grad,UnCPGrad)
NewWfn,Grad=MyMod.gradient(wfn)
tester.test("Testing MBE(2) Gradient via Gradient()",True,CompareGrad,Grad,UnCPGrad)
MyMod=mm.get_module("PSR_VMFC",0)
NewWfn,Egy=MyMod.deriv(0,wfn)
tester.test("Testing VMFC(2) Energy via Deriv(0)",True,CompareEgy,Egy[0],VMFCEgy)
NewWfn,Egy=MyMod.energy(wfn)
tester.test("Testing VMFC(2) Energy via Energy()",True,CompareEgy,Egy,VMFCEgy)
NewWfn,Grad=MyMod.deriv(1,wfn)
tester.test("Testing VMFC(2) Gradient via Deriv(1)",True, CompareGrad,Grad,VMFCGrad)
NewWfn,Grad=MyMod.gradient(wfn)
tester.test("Testing VMFC(2) Gradient via Gradient()",True,CompareGrad,Grad,VMFCGrad)
tester.print_results()
except Exception as e:
psr.output.Output("Caught exception in main handler\n")
traceback.print_exc()
