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fix conflicts

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This commit is contained in:
Antoine Marie 2023-03-14 14:15:00 +01:00
commit 78cefb5759
4 changed files with 23 additions and 9 deletions
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2
input/methods
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@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F T F F F F T F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F F F F F F F F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# * unrestricted version available # * unrestricted version available

6
input/options
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@ -5,9 +5,9 @@
# 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
F T T T T T T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg # 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 # 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 F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
@ -15,4 +15,4 @@
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F T T F T T
# BSE: BSE dBSE dTDA evDyn ppBSE BSE2 # BSE: BSE dBSE dTDA evDyn ppBSE BSE2
F F T F F F T F T F F F

2
src/GW/BSE2_static_kernel_KB.f90
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@ -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) KB2_sta(ia,jb) = KB2_sta(ia,jb) - num*dem/(dem**2 + eta**2)
dem = + (eW(c) - eW(k)) 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) KB2_sta(ia,jb) = KB2_sta(ia,jb) + num*dem/(dem**2 + eta**2)

22
src/utils/wrap_lapack.f90
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@ -19,8 +19,15 @@ subroutine diagonalize_general_matrix(N,A,WR,VR)
! Memory allocation ! Memory allocation
lwork = 4*N allocate(work(1),WI(N),VL(N,N))
allocate(WI(N),VL(N,N),work(lwork))
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) 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 ! Memory allocation
allocate(work(3*N)) allocate(work(1))
lwork = size(work)
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) call dsyev('V','U',N,A,N,e,work,lwork,info)