mirror of
https://github.com/pfloos/quack
synced 2024-08-29 23:53:46 +02:00
fix bug in UG0F2 and evUGF2
This commit is contained in:
parent
35f1ba916b
commit
19c8e44739
@ -3,7 +3,7 @@
|
|||||||
# MP2* MP3 MP2-F12
|
# MP2* MP3 MP2-F12
|
||||||
F F F
|
F F F
|
||||||
# CCD DCD CCSD CCSD(T)
|
# CCD DCD CCSD CCSD(T)
|
||||||
F F F F
|
F F T F
|
||||||
# drCCD rCCD lCCD pCCD
|
# drCCD rCCD lCCD pCCD
|
||||||
F F F F
|
F F F F
|
||||||
# CIS* CIS(D) CID CISD FCI
|
# CIS* CIS(D) CID CISD FCI
|
||||||
@ -13,7 +13,7 @@
|
|||||||
# G0F2* evGF2* qsGF2* G0F3 evGF3
|
# G0F2* evGF2* qsGF2* G0F3 evGF3
|
||||||
F F F F F
|
F F F F F
|
||||||
# G0W0* evGW* qsGW*
|
# G0W0* evGW* qsGW*
|
||||||
T F F
|
F F F
|
||||||
# G0T0 evGT qsGT
|
# G0T0 evGT qsGT
|
||||||
F F F
|
F F F
|
||||||
# MCMP2
|
# MCMP2
|
||||||
|
@ -1,9 +1,9 @@
|
|||||||
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
|
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
|
||||||
1024 0.0000001 F 5 1 1 T F
|
1024 0.000000001 F 5 1 1 T F
|
||||||
# MP:
|
# MP:
|
||||||
|
|
||||||
# CC: maxSCF thresh DIIS n_diis
|
# CC: maxSCF thresh DIIS n_diis
|
||||||
64 0.00001 T 5
|
64 0.0000000001 T 5
|
||||||
# spin: TDA singlet triplet spin_conserved spin_flip
|
# spin: TDA singlet triplet spin_conserved spin_flip
|
||||||
T T T T T
|
T T T T T
|
||||||
# GF: maxSCF thresh DIIS n_diis lin eta renorm
|
# GF: maxSCF thresh DIIS n_diis lin eta renorm
|
||||||
|
@ -105,7 +105,7 @@ subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,
|
|||||||
|
|
||||||
! Compute MP2 correlation energy
|
! Compute MP2 correlation energy
|
||||||
|
|
||||||
call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eHF,Ec)
|
call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eGF2,Ec)
|
||||||
|
|
||||||
! Dump results
|
! Dump results
|
||||||
|
|
||||||
|
@ -126,7 +126,7 @@ subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
|
|||||||
|
|
||||||
! Compute MP2 correlation energy
|
! Compute MP2 correlation energy
|
||||||
|
|
||||||
call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eHF,Ec)
|
call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eGF2,Ec)
|
||||||
|
|
||||||
! Print results
|
! Print results
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user