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Improve printing of PT3 terms #88

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fsmoncadaa opened this issue Aug 28, 2024 · 0 comments
Open

Improve printing of PT3 terms #88

fsmoncadaa opened this issue Aug 28, 2024 · 0 comments
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enhancement New feature or request fix the mess help wanted Extra attention is needed

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@fsmoncadaa
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fsmoncadaa commented Aug 28, 2024

In general, the PT3 contributions table are difficult to read. Adding species labels would help. I think the three-species terms are not printed (alpha,beta,gamma sum in 10.1063/1.4895043). In the P3 and REN-P3, non-zero constant-self-energy contributions are printed, although they are not used.

REN-P3 contributions table current example:
Iteration New Omega Residual
1 -0.44000E+00 0.39494E-01
2 -0.43999E+00 0.56542E-05
Constant self-energy: 7.1965087856110041E-002 0.15884665533472986 6.3414994454561141E-002 0.15884665437947251 7.1965089362313425E-002 6.3414995008884839E-002 2.6032504963226694E-002 2.6032505489807095E-002 0.0000000000000000
2hp(2): 4.7455052762537513E-003 4.7455053433431635E-003 0.0000000000000000
2ph(2): -1.8503185453739718E-002 -1.8503185534509872E-002 0.0000000000000000
W 2hp(3): -5.3850755279582498E-004 -5.3850756504530094E-004 0.0000000000000000
W 2ph(3): -2.1213964090018135E-003 -2.1213964289595183E-003 0.0000000000000000
U 2hp(3): 2.4429307893461911E-003 2.4429308240401784E-003 0.0000000000000000
U 2ph(3): -5.4894535745765444E-003 -5.4894535920115527E-003 0.0000000000000000
W2 2hp(3): 0.0000000000000000 0.0000000000000000 0.0000000000000000
W2 2ph(3): 0.0000000000000000 0.0000000000000000 0.0000000000000000
U2 2hp(3): 0.0000000000000000 0.0000000000000000 0.0000000000000000
U2 2ph(3): 0.0000000000000000 0.0000000000000000 0.0000000000000000
Factor 2hp: -0.12791401566173669 -0.12791401566173669 0.0000000000000000
Factor 2ph: 0.10289425994080729 0.10289425994080729 0.0000000000000000
Factor2 2hp: 0.0000000000000000 0.0000000000000000 0.0000000000000000
Factor2 2ph: 0.0000000000000000 0.0000000000000000 0.0000000000000000

Optimized REN-P3 pole: -11.9728 after 2 iterations.
Correction: -1.0745 Pole strength: 0.9461

Generated with this input:
GEOMETRY
e-[F] aug-cc-pvdz 0.0 0.0 -1.10 addParticles=2
e-[F] aug-cc-pvdz 0.0 0.0 1.10
e+ psx-dz 0.0 0.0 -1.10
e+ psx-dz 0.0 0.0 1.10 addParticles=-1
F dirac 0.0 0.0 -1.10
F dirac 0.0 0.0 1.10
END GEOMETRY

TASKS
method = "UHF"
propagatorTheoryCorrection = 3
END TASKS

CONTROL
overlapEigenThreshold=1E-4
ionizeSpecies = "positron"
ionizeMO= 1
ptJustOneOrbital=.T.
END CONTROL

@jacharrym jacharrym added enhancement New feature or request help wanted Extra attention is needed labels Aug 30, 2024
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