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quack
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fix bug in CCGW

This commit is contained in:
Pierre-Francois Loos 2022-12-06 09:15:32 +01:00
parent ab2857b377
commit c130e3a352
5 changed files with 36 additions and 16 deletions
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4
input/methods
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@ -1,7 +1,7 @@
# RHF UHF KS MOM
T F F F
# MP2* MP3
T F
F F
# CCD pCCD DCD CCSD CCSD(T)
F F F F F
# drCCD rCCD crCCD lCCD
@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F F T F F F
T F F F F T
# G0T0 evGT qsGT
F F F
# * unrestricted version available

4
input/options
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@ -9,10 +9,10 @@
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 3 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 F 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
F F T F F T
F F T F F F

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

38
src/CC/CCGW.f90
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@ -29,9 +29,6 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
integer :: nSCF
double precision :: Conv
double precision,allocatable :: eO(:)
double precision,allocatable :: eV(:)
double precision,allocatable :: OVVO(:,:,:,:)
double precision,allocatable :: VOOV(:,:,:,:)
@ -74,21 +71,16 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
! Form energy denominator and guess amplitudes
allocate(eO(nO),eV(nV))
allocate(delta_2h1p(nO,nO,nV,nBas),delta_2p1h(nO,nV,nV,nBas))
allocate(V_2h1p(nBas,nO,nO,nV),V_2p1h(nBas,nO,nV,nV))
allocate(t_2h1p(nO,nO,nV,nBas),t_2p1h(nO,nV,nV,nBas))
allocate(x_2h1p(nBas,nBas),x_2p1h(nBas,nBas))
eO(:) = e(1:nO)
eV(:) = e(nO+1:nBas)
do i=nC+1,nO
do j=nC+1,nO
do a=1,nV-nR
do p=nC+1,nBas-nR
delta_2h1p(i,j,a,p) = eO(i) + eO(j) - eV(a) - e(p)
V_2h1p(p,i,j,a) = sqrt(2d0)*ERI(p,nO+a,i,j)
end do
@ -101,7 +93,6 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
do b=1,nV-nR
do p=nC+1,nBas-nR
delta_2p1h(i,a,b,p) = eV(a) + eV(b) - eO(i) - e(p)
V_2p1h(p,i,a,b) = sqrt(2d0)*ERI(p,i,nO+b,nO+a)
end do
@ -117,6 +108,7 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
Conv = 1d0
nSCF = 0
eGW(:) = e(:)
t_2h1p(:,:,:,:) = 0d0
t_2p1h(:,:,:,:) = 0d0
@ -138,6 +130,32 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
nSCF = nSCF + 1
! Compute energy differences
do i=nC+1,nO
do j=nC+1,nO
do a=1,nV-nR
do p=nC+1,nBas-nR
delta_2h1p(i,j,a,p) = eGW(i) + eGW(j) - eGW(nO+a) - e(p)
end do
end do
end do
end do
do i=nC+1,nO
do a=1,nV-nR
do b=1,nV-nR
do p=nC+1,nBas-nR
delta_2p1h(i,a,b,p) = eGW(nO+a) + eGW(nO+b) - eGW(i) - e(p)
end do
end do
end do
end do
! Compute intermediates
x_2h1p(:,:) = 0d0
@ -278,6 +296,8 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
end do
end do
! Diagonalize non-Hermitian matrix
call diagonalize_general_matrix(nBas,SigGW,eGW,cGW)
do p=1,nBas

2
src/QuAcK/QuAcK.f90
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@ -984,7 +984,7 @@ program QuAcK
else
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
! call soG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
! call ehTM(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
! linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
end if