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fix conflict, nuclear energy fixed in previous commit

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This commit is contained in:
Antoine Marie 2023-04-20 17:03:23 +02:00
commit 3941db73e3
5 changed files with 13 additions and 8 deletions
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2
input/methods
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@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F F F F F F
T F F F T F
# G0T0 evGT qsGT
F F F
# * unrestricted version available

6
input/options
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@ -5,14 +5,14 @@
# CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip
T T T T T
F T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 0 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
256 0.00001 T 5 T 0.01 F F F F
256 0.00001 T 5 T 0.01 F F T F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
10 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS
F T T
# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
T F T F F F
F F T F F F

4
int/ERI.Hu.dat
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@ -1,2 +1,2 @@
1 1 1 1 5.
2 2 2 2 5.
1 1 1 1 1.
2 2 2 2 1.

7
src/GW/ufG0W0.f90
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@ -57,6 +57,11 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,TDA_W)
! Dimension of the supermatrix
write(*,*) 'Tamm-Dancoff approximation for dynamic screening by default!'
write(*,*)
! Dimension of the supermatrix
n2h1p = nO*nO*nV
n2p1h = nV*nV*nO
nH = 1 + n2h1p + n2p1h
@ -342,7 +347,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,TDA_W)
klc = klc + 1
if(abs(cGW(1+klc,s)) > cutoff2) &
if(abs(cGW(1+klc,s)) > cutoff2) &
write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
' (',k,',',l,') -> (',c,') ',cGW(1+klc,s),cGW(1+klc,s)**2

2
src/GW/ufGW.f90
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@ -49,7 +49,7 @@ subroutine ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Dimension of the supermatrix
n2h1p = nO*nO*nS
n2h1p = nO*nO*nV
n2p1h = nV*nV*nO
nH = nBas + n2h1p + n2p1h