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https://github.com/QuantumPackage/qp2.git
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Fixed some bugs for S>0.
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350067b5b3
commit
2e9f539827
@ -44,10 +44,13 @@ use bitmasks
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logical :: pqAlreadyGenQ
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logical :: pqExistsQ
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logical :: ppExistsQ
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integer*8 :: MS
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double precision :: t0, t1
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call wall_time(t0)
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MS = elec_alpha_num-elec_beta_num
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allocate(tableUniqueAlphas(mo_num,mo_num))
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NalphaIcfg_list = 0
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@ -128,8 +131,13 @@ use bitmasks
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Jsomo = IBCLR(Isomo,p-1)
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Jsomo = IBCLR(Jsomo,q-1)
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Jdomo = IBSET(Idomo,q-1)
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kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
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kend = idxI-1
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! Check for Minimal alpha electrons (MS)
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if(POPCNT(Jsomo).ge.MS)then
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kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
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kend = idxI-1
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else
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cycle
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endif
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else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
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! DOMO -> VMO
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Jsomo = IBSET(Isomo,p-1)
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@ -148,6 +156,10 @@ use bitmasks
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else
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print*,"Something went wrong in obtain_associated_alphaI"
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endif
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! Check for Minimal alpha electrons (MS)
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if(POPCNT(Jsomo).lt.MS)then
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cycle
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endif
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! Again, we don't have to search from 1
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! we just use seniority to find the
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@ -211,6 +223,12 @@ use bitmasks
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Jsomo = IBCLR(Isomo,p-1)
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Jsomo = IBCLR(Jsomo,q-1)
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Jdomo = IBSET(Idomo,q-1)
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if(POPCNT(Jsomo).ge.MS)then
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kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
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kend = idxI-1
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else
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cycle
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endif
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else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
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! DOMO -> VMO
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Jsomo = IBSET(Isomo,p-1)
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@ -205,12 +205,14 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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integer*8 :: xordiffSOMODOMO
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integer :: ndiffSOMO
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integer :: ndiffDOMO
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integer :: nxordiffSOMODOMO
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integer :: iii,ii,i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
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integer :: listholes(mo_num)
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integer :: holetype(mo_num)
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integer :: end_index
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integer :: Nsomo_alpha
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integer :: nxordiffSOMODOMO
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integer :: iii,ii,i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
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integer :: listholes(mo_num)
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integer :: holetype(mo_num)
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integer :: end_index
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integer :: Nsomo_alpha
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integer*8 :: MS
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MS = elec_alpha_num-elec_beta_num
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nconnectedI = 0
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end_index = N_configuration
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@ -233,6 +235,10 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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Idomo = Ialpha(1,2)
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Jsomo = psi_configuration(1,1,i)
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Jdomo = psi_configuration(1,2,i)
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! Check for Minimal alpha electrons (MS)
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if(POPCNT(Isomo).lt.MS)then
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cycle
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endif
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diffSOMO = IEOR(Isomo,Jsomo)
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ndiffSOMO = POPCNT(diffSOMO)
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!if(idxI.eq.1)then
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@ -299,6 +305,10 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
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!IRP_ELSE
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p = TRAILZ(Isomo) + 1
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!IRP_ENDIF
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! Check for Minimal alpha electrons (MS)
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!if(POPCNT(Isomo).lt.MS)then
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! cycle
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!endif
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end if
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case (2)
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! 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
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deallocate(excitationIds_single)
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deallocate(excitationTypes_single)
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!print *," singles part psi(1,177)=",psi_out(1,177)
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!print *," singles part psi(1,5)=",psi_out(1,5)
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allocate(listconnectedJ(N_INT,2,max(sze,10000)))
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allocate(alphas_Icfg(N_INT,2,max(sze,10000)))
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@ -1622,6 +1622,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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call obtain_connected_J_givenI(i, Icfg, listconnectedJ, idslistconnectedJ, nconnectedJ, ntotJ)
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! TODO : remove doubly excited for return
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!print *,"I=",i," isomo=",psi_configuration(1,1,i)," idomo=",psi_configuration(1,2,i), " psiout=",psi_out(1,5)
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do k = 1,Nalphas_Icfg
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! Now generate all singly excited with respect to a given alpha CFG
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@ -1640,7 +1641,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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totcolsTKI = 0
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rowsTKI = -1
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NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
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!print *,"alphas_Icfg=",alphas_Icfg(1,1,k)
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do j = 1,nconnectedI
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NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
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p = excitationIds(1,j)
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@ -1690,6 +1690,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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moj = excitationIds(2,l) ! s
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mol = excitationIds(1,l) ! r
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diagfac = diagfactors_0 * diagfactors(l)* mo_two_e_integral(mok,mol,moi,moj)! g(pq,sr) = <ps,qr>
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!print *,"p=",mok,"q=",mol,"r=",moi,"s=",moj
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do m = 1,colsikpq
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! <ij|kl> = (ik|jl)
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GIJpqrs(totcolsTKI+m,l) = diagfac
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@ -1749,7 +1750,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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deallocate(excitationTypes)
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deallocate(diagfactors)
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!print *," psi(1,177)=",psi_out(1,177)
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!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
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! Add the diagonal contribution
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!$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
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!call H_u_0_nstates_openmp(u_in,U2,N_st_diag,sze)
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!call convertWFfromDETtoCSF(N_st_diag,u_in(1,1),W_csf2(1,1))
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!do i=1,sze_csf
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! print *,"I=",i," qp=",W_csf2(i,1)," my=",W_csf(i,1), " diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
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! print *,"I=",i," qp=",W_csf2(i,1)," my=",W_csf(i,1)," diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
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! if(dabs(dabs(W_csf2(i,1))-dabs(W_csf(i,1))) .gt. 1.0e-10)then
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! print *,"somo=",psi_configuration(1,1,i)," domo=",psi_configuration(1,2,i)," diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
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! endif
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!end do
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!stop
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deallocate(tmpW)
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