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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-09 04:43:48 +02:00

Fixed some bugs for S>0.

This commit is contained in:
v1j4y 2022-06-20 19:55:44 +02:00
parent 350067b5b3
commit 2e9f539827
4 changed files with 44 additions and 12 deletions

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@ -44,10 +44,13 @@ use bitmasks
logical :: pqAlreadyGenQ
logical :: pqExistsQ
logical :: ppExistsQ
integer*8 :: MS
double precision :: t0, t1
call wall_time(t0)
MS = elec_alpha_num-elec_beta_num
allocate(tableUniqueAlphas(mo_num,mo_num))
NalphaIcfg_list = 0
@ -128,8 +131,13 @@ use bitmasks
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBSET(Idomo,q-1)
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
kend = idxI-1
! Check for Minimal alpha electrons (MS)
if(POPCNT(Jsomo).ge.MS)then
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
kend = idxI-1
else
cycle
endif
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
! DOMO -> VMO
Jsomo = IBSET(Isomo,p-1)
@ -148,6 +156,10 @@ use bitmasks
else
print*,"Something went wrong in obtain_associated_alphaI"
endif
! Check for Minimal alpha electrons (MS)
if(POPCNT(Jsomo).lt.MS)then
cycle
endif
! Again, we don't have to search from 1
! we just use seniority to find the
@ -211,6 +223,12 @@ use bitmasks
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBSET(Idomo,q-1)
if(POPCNT(Jsomo).ge.MS)then
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
kend = idxI-1
else
cycle
endif
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
! DOMO -> VMO
Jsomo = IBSET(Isomo,p-1)

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@ -205,12 +205,14 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
integer*8 :: xordiffSOMODOMO
integer :: ndiffSOMO
integer :: ndiffDOMO
integer :: nxordiffSOMODOMO
integer :: iii,ii,i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
integer :: listholes(mo_num)
integer :: holetype(mo_num)
integer :: end_index
integer :: Nsomo_alpha
integer :: nxordiffSOMODOMO
integer :: iii,ii,i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
integer :: listholes(mo_num)
integer :: holetype(mo_num)
integer :: end_index
integer :: Nsomo_alpha
integer*8 :: MS
MS = elec_alpha_num-elec_beta_num
nconnectedI = 0
end_index = N_configuration
@ -233,6 +235,10 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
Idomo = Ialpha(1,2)
Jsomo = psi_configuration(1,1,i)
Jdomo = psi_configuration(1,2,i)
! Check for Minimal alpha electrons (MS)
if(POPCNT(Isomo).lt.MS)then
cycle
endif
diffSOMO = IEOR(Isomo,Jsomo)
ndiffSOMO = POPCNT(diffSOMO)
!if(idxI.eq.1)then
@ -299,6 +305,10 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
!IRP_ELSE
p = TRAILZ(Isomo) + 1
!IRP_ENDIF
! Check for Minimal alpha electrons (MS)
!if(POPCNT(Isomo).lt.MS)then
! cycle
!endif
end if
case (2)
! DOMO -> SOMO

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@ -1578,7 +1578,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
deallocate(excitationIds_single)
deallocate(excitationTypes_single)
!print *," singles part psi(1,177)=",psi_out(1,177)
!print *," singles part psi(1,5)=",psi_out(1,5)
allocate(listconnectedJ(N_INT,2,max(sze,10000)))
allocate(alphas_Icfg(N_INT,2,max(sze,10000)))
@ -1622,6 +1622,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
call obtain_connected_J_givenI(i, Icfg, listconnectedJ, idslistconnectedJ, nconnectedJ, ntotJ)
! TODO : remove doubly excited for return
!print *,"I=",i," isomo=",psi_configuration(1,1,i)," idomo=",psi_configuration(1,2,i), " psiout=",psi_out(1,5)
do k = 1,Nalphas_Icfg
! Now generate all singly excited with respect to a given alpha CFG
@ -1640,7 +1641,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
totcolsTKI = 0
rowsTKI = -1
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
!print *,"alphas_Icfg=",alphas_Icfg(1,1,k)
do j = 1,nconnectedI
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
p = excitationIds(1,j)
@ -1690,6 +1690,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
moj = excitationIds(2,l) ! s
mol = excitationIds(1,l) ! r
diagfac = diagfactors_0 * diagfactors(l)* mo_two_e_integral(mok,mol,moi,moj)! g(pq,sr) = <ps,qr>
!print *,"p=",mok,"q=",mol,"r=",moi,"s=",moj
do m = 1,colsikpq
! <ij|kl> = (ik|jl)
GIJpqrs(totcolsTKI+m,l) = diagfac
@ -1749,7 +1750,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
deallocate(excitationTypes)
deallocate(diagfactors)
!print *," psi(1,177)=",psi_out(1,177)
!print *," psi(1,823)=",psi_out(1,823), " g(1 8, 3 15)=",mo_two_e_integral(1,8,3,15), " ncore=",n_core_orb
! Add the diagonal contribution
!$OMP DO

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@ -339,7 +339,10 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
!call H_u_0_nstates_openmp(u_in,U2,N_st_diag,sze)
!call convertWFfromDETtoCSF(N_st_diag,u_in(1,1),W_csf2(1,1))
!do i=1,sze_csf
! print *,"I=",i," qp=",W_csf2(i,1)," my=",W_csf(i,1), " diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
! print *,"I=",i," qp=",W_csf2(i,1)," my=",W_csf(i,1)," diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
! if(dabs(dabs(W_csf2(i,1))-dabs(W_csf(i,1))) .gt. 1.0e-10)then
! print *,"somo=",psi_configuration(1,1,i)," domo=",psi_configuration(1,2,i)," diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
! endif
!end do
!stop
deallocate(tmpW)