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fix bug in GF2

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This commit is contained in:
Pierre-Francois Loos 2019-04-29 09:52:21 +02:00
parent a963b22293
commit b93ee21573
2 changed files with 41 additions and 34 deletions
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31
src/QuAcK/GF2_diag.f90
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@ -10,8 +10,13 @@ subroutine GF2_diag(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,V,e0)
integer,intent(in) :: maxSCF
double precision,intent(in) :: thresh
integer,intent(in) :: max_diis
integer,intent(in) :: nBas,nC,nO,nV,nR
double precision,intent(in) :: e0(nBas),V(nBas,nBas,nBas,nBas)
integer,intent(in) :: nBas
integer,intent(in) :: nO
integer,intent(in) :: nC
integer,intent(in) :: nV
integer,intent(in) :: nR
double precision,intent(in) :: e0(nBas)
double precision,intent(in) :: V(nBas,nBas,nBas,nBas)
! Local variables
@ -20,7 +25,11 @@ subroutine GF2_diag(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,V,e0)
double precision :: eps
double precision :: Conv
double precision :: rcond
double precision,allocatable :: eGF2(:),eOld(:),Bpp(:,:),error_diis(:,:),e_diis(:,:)
double precision,allocatable :: eGF2(:)
double precision,allocatable :: eOld(:)
double precision,allocatable :: Bpp(:,:)
double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: e_diis(:,:)
integer :: i,j,a,b,p
@ -34,8 +43,7 @@ subroutine GF2_diag(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,V,e0)
! Memory allocation
allocate(Bpp(nBas,2),eGF2(nBas),eOld(nBas), &
error_diis(nBas,max_diis),e_diis(nBas,max_diis))
allocate(Bpp(nBas,2),eGF2(nBas),eOld(nBas),error_diis(nBas,max_diis),e_diis(nBas,max_diis))
! Initialization
@ -87,11 +95,14 @@ subroutine GF2_diag(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,V,e0)
end do
end do
eGF2(:) = e0(:) &
+ Bpp(:,1) + Bpp(:,2)
eGF2(:) = e0(:) + Bpp(:,1) + Bpp(:,2)
Conv = maxval(abs(eGF2 - eOld))
! Print results
call print_GF2(nBas,nO,nSCF,Conv,e0,eGF2)
! DIIS extrapolation
n_diis = min(n_diis+1,max_diis)
@ -99,11 +110,7 @@ subroutine GF2_diag(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,V,e0)
if(abs(rcond) < 1d-15) n_diis = 0
eOld = eGF2
! Print results
call print_GF2(nBas,nO,nSCF,Conv,e0,eGF2)
eOld(:) = eGF2(:)
! Increment

6
src/QuAcK/QuAcK.f90
View File

@ -359,7 +359,7 @@ program QuAcK
if(doADC) then
call cpu_time(start_ADC)
call ADC(singlet_manifold,triplet_manifold,maxSCF_GF,thresh_GF,n_diis_GF,nBas,nC,nO,nV,nR,eHF,ERI_MO_basis)
call ADC(singlet_manifold,triplet_manifold,maxSCF_GF,thresh_GF,n_diis_GF,nBas,nC(1),nO(1),nV(1),nR(1),eHF,ERI_MO_basis)
call cpu_time(end_ADC)
t_ADC = end_ADC - start_ADC
@ -375,7 +375,7 @@ program QuAcK
if(doGF2) then
call cpu_time(start_GF2)
call GF2_diag(maxSCF_GF,thresh_GF,n_diis_GF,nBas,nC,nO,nV,nR,ERI_MO_basis,eHF)
call GF2_diag(maxSCF_GF,thresh_GF,n_diis_GF,nBas,nC(1),nO(1),nV(1),nR(1),ERI_MO_basis,eHF)
call cpu_time(end_GF2)
t_GF2 = end_GF2 - start_GF2
@ -391,7 +391,7 @@ program QuAcK
if(doGF3) then
call cpu_time(start_GF3)
call GF3_diag(maxSCF_GF,thresh_GF,n_diis_GF,renormalization,nBas,nC,nO,nV,nR,ERI_MO_basis,eHF)
call GF3_diag(maxSCF_GF,thresh_GF,n_diis_GF,renormalization,nBas,nC(1),nO(1),nV(1),nR(1),ERI_MO_basis,eHF)
call cpu_time(end_GF3)
t_GF3 = end_GF3 - start_GF3