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This commit is contained in:
EnzoMonino 2021-01-15 11:03:18 +01:00
parent 92c2724190
commit 19fd545614
12 changed files with 156 additions and 128 deletions
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6
output/Be/BSE@G0W0_methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F T F F F T F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD CCSD CCSD(T) # CCD CCSD CCSD(T)
@ -9,11 +9,11 @@
# CIS* CIS(D) CID CISD # CIS* CIS(D) CID CISD
F F F F F F F F
# RPA* RPAx* ppRPA # RPA* RPAx* ppRPA
F F F F F F
# G0F2 evGF2 G0F3 evGF3 # G0F2 evGF2 G0F3 evGF3
F F F F F F F F
# G0W0* evGW* qsGW* # G0W0* evGW* qsGW*
T F F T F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

8
output/Be/BSE@G0W0_options
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@ -1,18 +1,18 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
2000 0.0000001 T 10 1 1 T 900 0.0000001 T 5 1 1 T
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5 64 0.0000001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
T T T F T T T T F T
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3 256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
256 0.00001 T 5 T 0.00367493 F F F F F 256 0.00001 T 5 T 0.00367493 F F F F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
T F F F T F F F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

26
output/Be/BSE@G0W0_output
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@ -1,6 +1,6 @@
15 significant shell pairs computed in 0.000062 seconds 15 significant shell pairs computed in 0.000022 seconds
0 0
Computed Electron repulsion integrals Integrals in parallel in 0.008236 seconds Computed Electron repulsion integrals Integrals in parallel in 0.007671 seconds
****************************************************************************************** ******************************************************************************************
* QuAcK QuAcK QuAcK * * QuAcK QuAcK QuAcK *
@ -126,10 +126,10 @@ Number of Rydberg electron 0
Two-electron aa energy: 1.1932336284 au Two-electron aa energy: 1.1932336284 au
Two-electron ab energy: 3.2313547394 au Two-electron ab energy: 3.2313547394 au
Two-electron bb energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au
Coulomb energy: 7.1662065635 au Hartree energy: 7.1662065635 au
Coulomb aa energy: 2.7997526399 au Hartree aa energy: 2.7997526399 au
Coulomb ab energy: 3.2313547394 au Hartree ab energy: 3.2313547394 au
Coulomb bb energy: 1.1350991842 au Hartree bb energy: 1.1350991842 au
Exchange energy: -2.7416181957 au Exchange energy: -2.7416181957 au
Exchange a energy: -1.6065190115 au Exchange a energy: -1.6065190115 au
Exchange b energy: -1.1350991842 au Exchange b energy: -1.1350991842 au
@ -293,12 +293,14 @@ Number of Rydberg electron 0
| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231| | 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231|
| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694| | 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694|
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -6.284072 UG0W0 HOMO energy: -6.284072 eV
G0W0 LUMO energy (eV): 0.190425 UG0W0 LUMO energy: 0.190425 eV
G0W0 HOMO-LUMO gap (eV): 6.474497 UG0W0 HOMO-LUMO gap : 6.474497 eV
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
RPA@G0W0 total energy = -14.518568 RPA@UG0W0 total energy : -14.518568 au
RPA@G0W0 correlation energy = -0.012018 RPA@UG0W0 correlation energy: -0.012018 au
GM@UG0W0 total energy : -14.528815 au
GM@UG0W0 correlation energy: -0.022265 au
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
@ -480,7 +482,7 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
Tr@BSE@UG0W0 total energy = -14.5065505488 Tr@BSE@UG0W0 total energy = -14.5065505488
------------------------------------------------------------------------------- -------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.001 seconds Total CPU time for G0W0 = 0.002 seconds
Total CPU time for QuAcK = 0.005 seconds Total CPU time for QuAcK = 0.005 seconds

6
output/Be/BSE@evGW_methods
View File

@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F T F F F T F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD CCSD CCSD(T) # CCD CCSD CCSD(T)
@ -9,11 +9,11 @@
# CIS* CIS(D) CID CISD # CIS* CIS(D) CID CISD
F F F F F F F F
# RPA* RPAx* ppRPA # RPA* RPAx* ppRPA
F F F F F F
# G0F2 evGF2 G0F3 evGF3 # G0F2 evGF2 G0F3 evGF3
F F F F F F F F
# G0W0* evGW* qsGW* # G0W0* evGW* qsGW*
T T F T T F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

8
output/Be/BSE@evGW_options
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@ -1,18 +1,18 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
2000 0.0000001 T 10 1 1 T 900 0.0000001 T 5 1 1 T
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5 64 0.0000001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
T T T F T T T T F T
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3 256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
256 0.00001 T 5 T 0.00367493 F F F F F 256 0.00001 T 5 T 0.00367493 F F F F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
T F F F T F F F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

92
output/Be/BSE@evGW_output
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@ -1,6 +1,6 @@
15 significant shell pairs computed in 0.000031 seconds 15 significant shell pairs computed in 0.000022 seconds
0 0
Computed Electron repulsion integrals Integrals in parallel in 0.009087 seconds Computed Electron repulsion integrals Integrals in parallel in 0.006110 seconds
****************************************************************************************** ******************************************************************************************
* QuAcK QuAcK QuAcK * * QuAcK QuAcK QuAcK *
@ -126,10 +126,10 @@ Number of Rydberg electron 0
Two-electron aa energy: 1.1932336284 au Two-electron aa energy: 1.1932336284 au
Two-electron ab energy: 3.2313547394 au Two-electron ab energy: 3.2313547394 au
Two-electron bb energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au
Coulomb energy: 7.1662065635 au Hartree energy: 7.1662065635 au
Coulomb aa energy: 2.7997526399 au Hartree aa energy: 2.7997526399 au
Coulomb ab energy: 3.2313547394 au Hartree ab energy: 3.2313547394 au
Coulomb bb energy: 1.1350991842 au Hartree bb energy: 1.1350991842 au
Exchange energy: -2.7416181957 au Exchange energy: -2.7416181957 au
Exchange a energy: -1.6065190115 au Exchange a energy: -1.6065190115 au
Exchange b energy: -1.1350991842 au Exchange b energy: -1.1350991842 au
@ -293,12 +293,14 @@ Number of Rydberg electron 0
| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231| | 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231|
| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694| | 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694|
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -6.284072 UG0W0 HOMO energy: -6.284072 eV
G0W0 LUMO energy (eV): 0.190425 UG0W0 LUMO energy: 0.190425 eV
G0W0 HOMO-LUMO gap (eV): 6.474497 UG0W0 HOMO-LUMO gap : 6.474497 eV
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
RPA@G0W0 total energy = -14.518568 RPA@UG0W0 total energy : -14.518568 au
RPA@G0W0 correlation energy = -0.012018 RPA@UG0W0 correlation energy: -0.012018 au
GM@UG0W0 total energy : -14.528815 au
GM@UG0W0 correlation energy: -0.022265 au
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
@ -480,7 +482,7 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
Tr@BSE@UG0W0 total energy = -14.5065505488 Tr@BSE@UG0W0 total energy = -14.5065505488
------------------------------------------------------------------------------- -------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.001 seconds Total CPU time for G0W0 = 0.002 seconds
************************************************ ************************************************
@ -508,12 +510,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
Iteration 0 Iteration 0
Convergence = 0.01378 Convergence = 0.01378
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
evGW HOMO energy (eV): -6.279070 evGW HOMO energy: -6.279070 eV
evGW LUMO energy (eV): 0.160741 evGW LUMO energy: 0.160741 eV
evGW HOMO-LUMO gap (eV): 6.439811 evGW HOMO-LUMO gap : 6.439811 eV
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
RPA@evGW total energy = -14.518568 RPA@evGW total energy : -14.518568 au
RPA@evGW correlation energy = -0.012018 RPA@evGW correlation energy: -0.012018 au
GM@evGW total energy : -14.529200 au
GM@evGW correlation energy: -0.022649 au
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
@ -535,12 +539,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
Iteration 1 Iteration 1
Convergence = 0.00065 Convergence = 0.00065
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
evGW HOMO energy (eV): -6.278960 evGW HOMO energy: -6.278960 eV
evGW LUMO energy (eV): 0.159696 evGW LUMO energy: 0.159696 eV
evGW HOMO-LUMO gap (eV): 6.438656 evGW HOMO-LUMO gap : 6.438656 eV
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
RPA@evGW total energy = -14.518582 RPA@evGW total energy : -14.518582 au
RPA@evGW correlation energy = -0.012032 RPA@evGW correlation energy: -0.012032 au
GM@evGW total energy : -14.529225 au
GM@evGW correlation energy: -0.022674 au
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
@ -562,12 +568,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
Iteration 2 Iteration 2
Convergence = 0.00013 Convergence = 0.00013
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
evGW HOMO energy (eV): -6.278957 evGW HOMO energy: -6.278957 eV
evGW LUMO energy (eV): 0.159654 evGW LUMO energy: 0.159654 eV
evGW HOMO-LUMO gap (eV): 6.438611 evGW HOMO-LUMO gap : 6.438611 eV
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
RPA@evGW total energy = -14.518582 RPA@evGW total energy : -14.518582 au
RPA@evGW correlation energy = -0.012032 RPA@evGW correlation energy: -0.012032 au
GM@evGW total energy : -14.529226 au
GM@evGW correlation energy: -0.022675 au
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
@ -589,12 +597,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
Iteration 3 Iteration 3
Convergence = 0.00003 Convergence = 0.00003
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
evGW HOMO energy (eV): -6.278957 evGW HOMO energy: -6.278957 eV
evGW LUMO energy (eV): 0.159660 evGW LUMO energy: 0.159660 eV
evGW HOMO-LUMO gap (eV): 6.438617 evGW HOMO-LUMO gap : 6.438617 eV
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
RPA@evGW total energy = -14.518582 RPA@evGW total energy : -14.518582 au
RPA@evGW correlation energy = -0.012032 RPA@evGW correlation energy: -0.012032 au
GM@evGW total energy : -14.529226 au
GM@evGW correlation energy: -0.022675 au
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
@ -616,12 +626,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
Iteration 4 Iteration 4
Convergence = 0.00001 Convergence = 0.00001
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
evGW HOMO energy (eV): -6.278957 evGW HOMO energy: -6.278957 eV
evGW LUMO energy (eV): 0.159659 evGW LUMO energy: 0.159659 eV
evGW HOMO-LUMO gap (eV): 6.438616 evGW HOMO-LUMO gap : 6.438616 eV
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
RPA@evGW total energy = -14.518582 RPA@evGW total energy : -14.518582 au
RPA@evGW correlation energy = -0.012032 RPA@evGW correlation energy: -0.012032 au
GM@evGW total energy : -14.529226 au
GM@evGW correlation energy: -0.022675 au
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
@ -802,10 +814,10 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
------------------------------------------------------------------------------- -------------------------------------------------------------------------------
Tr@BSE@evUGW correlation energy (spin-conserved) =******************** Tr@BSE@evUGW correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@evUGW correlation energy (spin-flip) = -0.0000000000 Tr@BSE@evUGW correlation energy (spin-flip) = -0.0000000000
Tr@BSE@evUGW correlation energy =******************** Tr@BSE@evUGW correlation energy = -0.0000000000
Tr@BSE@evUGW total energy =******************** Tr@BSE@evUGW total energy = -14.5065505488
------------------------------------------------------------------------------- -------------------------------------------------------------------------------
Total CPU time for evGW = 0.003 seconds Total CPU time for evGW = 0.003 seconds

6
output/Be/dBSE@G0W0_methods
View File

@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F T F F F T F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD CCSD CCSD(T) # CCD CCSD CCSD(T)
@ -9,11 +9,11 @@
# CIS* CIS(D) CID CISD # CIS* CIS(D) CID CISD
F F F F F F F F
# RPA* RPAx* ppRPA # RPA* RPAx* ppRPA
F F F F F F
# G0F2 evGF2 G0F3 evGF3 # G0F2 evGF2 G0F3 evGF3
F F F F F F F F
# G0W0* evGW* qsGW* # G0W0* evGW* qsGW*
T F F T F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

8
output/Be/dBSE@G0W0_options
View File

@ -1,18 +1,18 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
2000 0.0000001 T 10 1 1 T 900 0.0000001 T 5 1 1 T
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5 64 0.0000001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
T T T F T T T T F T
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3 256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
256 0.00001 T 5 T 0.00367493 F F F F F 256 0.00001 T 5 T 0.00367493 F F F F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
T T T F T T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

26
output/Be/dBSE@G0W0_output
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@ -1,6 +1,6 @@
15 significant shell pairs computed in 0.000024 seconds 15 significant shell pairs computed in 0.000021 seconds
0 0
Computed Electron repulsion integrals Integrals in parallel in 0.006196 seconds Computed Electron repulsion integrals Integrals in parallel in 0.005558 seconds
****************************************************************************************** ******************************************************************************************
* QuAcK QuAcK QuAcK * * QuAcK QuAcK QuAcK *
@ -126,10 +126,10 @@ Number of Rydberg electron 0
Two-electron aa energy: 1.1932336284 au Two-electron aa energy: 1.1932336284 au
Two-electron ab energy: 3.2313547394 au Two-electron ab energy: 3.2313547394 au
Two-electron bb energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au
Coulomb energy: 7.1662065635 au Hartree energy: 7.1662065635 au
Coulomb aa energy: 2.7997526399 au Hartree aa energy: 2.7997526399 au
Coulomb ab energy: 3.2313547394 au Hartree ab energy: 3.2313547394 au
Coulomb bb energy: 1.1350991842 au Hartree bb energy: 1.1350991842 au
Exchange energy: -2.7416181957 au Exchange energy: -2.7416181957 au
Exchange a energy: -1.6065190115 au Exchange a energy: -1.6065190115 au
Exchange b energy: -1.1350991842 au Exchange b energy: -1.1350991842 au
@ -293,12 +293,14 @@ Number of Rydberg electron 0
| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231| | 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231|
| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694| | 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694|
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -6.284072 UG0W0 HOMO energy: -6.284072 eV
G0W0 LUMO energy (eV): 0.190425 UG0W0 LUMO energy: 0.190425 eV
G0W0 HOMO-LUMO gap (eV): 6.474497 UG0W0 HOMO-LUMO gap : 6.474497 eV
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
RPA@G0W0 total energy = -14.518568 RPA@UG0W0 total energy : -14.518568 au
RPA@G0W0 correlation energy = -0.012018 RPA@UG0W0 correlation energy: -0.012018 au
GM@UG0W0 total energy : -14.528815 au
GM@UG0W0 correlation energy: -0.022265 au
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
@ -502,7 +504,7 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
Tr@BSE@UG0W0 total energy = -14.5065505488 Tr@BSE@UG0W0 total energy = -14.5065505488
------------------------------------------------------------------------------- -------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.003 seconds Total CPU time for G0W0 = 0.002 seconds
Total CPU time for QuAcK = 0.006 seconds Total CPU time for QuAcK = 0.006 seconds

6
output/Be/dBSE@evGW_methods
View File

@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F T F F F T F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD CCSD CCSD(T) # CCD CCSD CCSD(T)
@ -9,11 +9,11 @@
# CIS* CIS(D) CID CISD # CIS* CIS(D) CID CISD
F F F F F F F F
# RPA* RPAx* ppRPA # RPA* RPAx* ppRPA
F F F F F F
# G0F2 evGF2 G0F3 evGF3 # G0F2 evGF2 G0F3 evGF3
F F F F F F F F
# G0W0* evGW* qsGW* # G0W0* evGW* qsGW*
T T F T T F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

8
output/Be/dBSE@evGW_options
View File

@ -1,18 +1,18 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
2000 0.0000001 T 10 1 1 T 900 0.0000001 T 5 1 1 T
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5 64 0.0000001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
T T T F T T T T F T
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3 256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
256 0.00001 T 5 T 0.00367493 F F F F F 256 0.00001 T 5 T 0.00367493 F F F F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
T T T F T T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

84
output/Be/dBSE@evGW_output
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@ -1,6 +1,6 @@
15 significant shell pairs computed in 0.000025 seconds 15 significant shell pairs computed in 0.000026 seconds
0 0
Computed Electron repulsion integrals Integrals in parallel in 0.005933 seconds Computed Electron repulsion integrals Integrals in parallel in 0.006076 seconds
****************************************************************************************** ******************************************************************************************
* QuAcK QuAcK QuAcK * * QuAcK QuAcK QuAcK *
@ -126,10 +126,10 @@ Number of Rydberg electron 0
Two-electron aa energy: 1.1932336284 au Two-electron aa energy: 1.1932336284 au
Two-electron ab energy: 3.2313547394 au Two-electron ab energy: 3.2313547394 au
Two-electron bb energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au
Coulomb energy: 7.1662065635 au Hartree energy: 7.1662065635 au
Coulomb aa energy: 2.7997526399 au Hartree aa energy: 2.7997526399 au
Coulomb ab energy: 3.2313547394 au Hartree ab energy: 3.2313547394 au
Coulomb bb energy: 1.1350991842 au Hartree bb energy: 1.1350991842 au
Exchange energy: -2.7416181957 au Exchange energy: -2.7416181957 au
Exchange a energy: -1.6065190115 au Exchange a energy: -1.6065190115 au
Exchange b energy: -1.1350991842 au Exchange b energy: -1.1350991842 au
@ -293,12 +293,14 @@ Number of Rydberg electron 0
| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231| | 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231|
| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694| | 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694|
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G0W0 HOMO energy (eV): -6.284072 UG0W0 HOMO energy: -6.284072 eV
G0W0 LUMO energy (eV): 0.190425 UG0W0 LUMO energy: 0.190425 eV
G0W0 HOMO-LUMO gap (eV): 6.474497 UG0W0 HOMO-LUMO gap : 6.474497 eV
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RPA@G0W0 total energy = -14.518568 RPA@UG0W0 total energy : -14.518568 au
RPA@G0W0 correlation energy = -0.012018 RPA@UG0W0 correlation energy: -0.012018 au
GM@UG0W0 total energy : -14.528815 au
GM@UG0W0 correlation energy: -0.022265 au
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@ -530,12 +532,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
Iteration 0 Iteration 0
Convergence = 0.01378 Convergence = 0.01378
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evGW HOMO energy (eV): -6.279070 evGW HOMO energy: -6.279070 eV
evGW LUMO energy (eV): 0.160741 evGW LUMO energy: 0.160741 eV
evGW HOMO-LUMO gap (eV): 6.439811 evGW HOMO-LUMO gap : 6.439811 eV
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RPA@evGW total energy = -14.518568 RPA@evGW total energy : -14.518568 au
RPA@evGW correlation energy = -0.012018 RPA@evGW correlation energy: -0.012018 au
GM@evGW total energy : -14.529200 au
GM@evGW correlation energy: -0.022649 au
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
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@ -557,12 +561,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
Iteration 1 Iteration 1
Convergence = 0.00065 Convergence = 0.00065
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evGW HOMO energy (eV): -6.278960 evGW HOMO energy: -6.278960 eV
evGW LUMO energy (eV): 0.159696 evGW LUMO energy: 0.159696 eV
evGW HOMO-LUMO gap (eV): 6.438656 evGW HOMO-LUMO gap : 6.438656 eV
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RPA@evGW total energy = -14.518582 RPA@evGW total energy : -14.518582 au
RPA@evGW correlation energy = -0.012032 RPA@evGW correlation energy: -0.012032 au
GM@evGW total energy : -14.529225 au
GM@evGW correlation energy: -0.022674 au
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
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@ -584,12 +590,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
Iteration 2 Iteration 2
Convergence = 0.00013 Convergence = 0.00013
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evGW HOMO energy (eV): -6.278957 evGW HOMO energy: -6.278957 eV
evGW LUMO energy (eV): 0.159654 evGW LUMO energy: 0.159654 eV
evGW HOMO-LUMO gap (eV): 6.438611 evGW HOMO-LUMO gap : 6.438611 eV
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RPA@evGW total energy = -14.518582 RPA@evGW total energy : -14.518582 au
RPA@evGW correlation energy = -0.012032 RPA@evGW correlation energy: -0.012032 au
GM@evGW total energy : -14.529226 au
GM@evGW correlation energy: -0.022675 au
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@ -611,12 +619,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
Iteration 3 Iteration 3
Convergence = 0.00003 Convergence = 0.00003
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evGW HOMO energy (eV): -6.278957 evGW HOMO energy: -6.278957 eV
evGW LUMO energy (eV): 0.159660 evGW LUMO energy: 0.159660 eV
evGW HOMO-LUMO gap (eV): 6.438617 evGW HOMO-LUMO gap : 6.438617 eV
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
RPA@evGW total energy = -14.518582 RPA@evGW total energy : -14.518582 au
RPA@evGW correlation energy = -0.012032 RPA@evGW correlation energy: -0.012032 au
GM@evGW total energy : -14.529226 au
GM@evGW correlation energy: -0.022675 au
-------------------------------------------------------------------------------------------------------------------------------- --------------------------------------------------------------------------------------------------------------------------------
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@ -638,12 +648,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
Iteration 4 Iteration 4
Convergence = 0.00001 Convergence = 0.00001
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evGW HOMO energy (eV): -6.278957 evGW HOMO energy: -6.278957 eV
evGW LUMO energy (eV): 0.159659 evGW LUMO energy: 0.159659 eV
evGW HOMO-LUMO gap (eV): 6.438616 evGW HOMO-LUMO gap : 6.438616 eV
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RPA@evGW total energy = -14.518582 RPA@evGW total energy : -14.518582 au
RPA@evGW correlation energy = -0.012032 RPA@evGW correlation energy: -0.012032 au
GM@evGW total energy : -14.529226 au
GM@evGW correlation energy: -0.022675 au
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