mirror of
https://github.com/pfloos/quack
synced 2024-08-24 21:21:46 +02:00
fix conflicts
This commit is contained in:
commit
78cefb5759
@ -13,7 +13,7 @@
|
||||
# G0F2* evGF2* qsGF2* G0F3 evGF3
|
||||
F F T F F
|
||||
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
|
||||
F F F F F F
|
||||
F F F F F F
|
||||
# G0T0 evGT qsGT
|
||||
F F F
|
||||
# * unrestricted version available
|
||||
|
@ -5,9 +5,9 @@
|
||||
# CC: maxSCF thresh DIIS n_diis
|
||||
64 0.0000001 T 5
|
||||
# spin: TDA singlet triplet spin_conserved spin_flip
|
||||
F T T T T
|
||||
T T T T T
|
||||
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
|
||||
256 0.00001 T 5 T 0.0 3 F
|
||||
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
|
||||
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
|
||||
@ -15,4 +15,4 @@
|
||||
# ACFDT: AC Kx XBS
|
||||
F T T
|
||||
# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
|
||||
F F T F F F
|
||||
T F T F F F
|
||||
|
@ -53,7 +53,7 @@ subroutine BSE2_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,eW,W,KB2_sta)
|
||||
KB2_sta(ia,jb) = KB2_sta(ia,jb) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
dem = + (eW(c) - eW(k))
|
||||
num = 2d0*W(b,c,i,k)*W(a,k,b,c)
|
||||
num = 2d0*W(b,c,i,k)*W(a,k,j,c)
|
||||
|
||||
KB2_sta(ia,jb) = KB2_sta(ia,jb) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
|
@ -19,8 +19,15 @@ subroutine diagonalize_general_matrix(N,A,WR,VR)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
lwork = 4*N
|
||||
allocate(WI(N),VL(N,N),work(lwork))
|
||||
allocate(work(1),WI(N),VL(N,N))
|
||||
|
||||
lwork = -1
|
||||
call dgeev('V','V',N,A,N,WR,WI,VL,N,VR,N,work,lwork,info)
|
||||
lwork = int(work(1))
|
||||
|
||||
deallocate(work)
|
||||
|
||||
allocate(work(lwork))
|
||||
|
||||
call dgeev('V','V',N,A,N,WR,WI,VL,N,VR,N,work,lwork,info)
|
||||
|
||||
@ -49,8 +56,15 @@ subroutine diagonalize_matrix(N,A,e)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(work(3*N))
|
||||
lwork = size(work)
|
||||
allocate(work(1))
|
||||
|
||||
lwork = -1
|
||||
call dsyev('V','U',N,A,N,e,work,lwork,info)
|
||||
lwork = int(work(1))
|
||||
|
||||
deallocate(work)
|
||||
|
||||
allocate(work(lwork))
|
||||
|
||||
call dsyev('V','U',N,A,N,e,work,lwork,info)
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user