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Debugging sigma-vector.
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@ -341,7 +341,6 @@ void convertCSFtoDetBasis(int64_t Isomo, int MS, int rowsmax, int colsmax, doubl
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Get BFtoDeterminant Matrix
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Get BFtoDeterminant Matrix
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************************************/
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************************************/
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printf("In convertcsftodet\n");
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convertBFtoDetBasis(Isomo, MS, &bftodetmatrixI, &rowsbftodetI, &colsbftodetI);
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convertBFtoDetBasis(Isomo, MS, &bftodetmatrixI, &rowsbftodetI, &colsbftodetI);
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int rowsI = 0;
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int rowsI = 0;
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@ -40,49 +40,68 @@
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detDimperBF = 0
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detDimperBF = 0
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MS = elec_alpha_num-elec_beta_num
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MS = elec_alpha_num-elec_beta_num
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! number of cfgs = number of dets for 0 somos
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! number of cfgs = number of dets for 0 somos
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n_CSF = 0
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n_CSF = cfg_seniority_index(NSOMOMin)-1
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ncfgprev = cfg_seniority_index(0)
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print *,"start=",n_CSF
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ncfgpersomo = ncfgprev
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ncfgprev = cfg_seniority_index(NSOMOMin)
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do i = iand(MS,1), NSOMOMax-2,2
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!do i = 0-iand(MS,1)+2, NSOMOMax,2
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do i = NSOMOMin+2, NSOMOMax,2
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if(cfg_seniority_index(i) .EQ. -1)then
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if(cfg_seniority_index(i) .EQ. -1)then
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cycle
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endif
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if(cfg_seniority_index(i+2) .EQ. -1) then
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ncfgpersomo = N_configuration + 1
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ncfgpersomo = N_configuration + 1
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else
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else
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if(cfg_seniority_index(i+2) > ncfgpersomo) then
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ncfgpersomo = cfg_seniority_index(i)
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ncfgpersomo = cfg_seniority_index(i+2)
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else
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k = 0
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do while(cfg_seniority_index(i+2+k) < ncfgpersomo)
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k = k + 2
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ncfgpersomo = cfg_seniority_index(i+2+k)
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enddo
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endif
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endif
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endif
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ncfg = ncfgpersomo - ncfgprev
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ncfg = ncfgpersomo - ncfgprev
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if(i .EQ. 0 .OR. i .EQ. 1) then
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!detDimperBF = max(1,nint((binom(i,(i+1)/2))))
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dimcsfpercfg = 1
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dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1))))
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elseif( i .EQ. 3) then
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dimcsfpercfg = 2
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else
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if(iand(MS,1) .EQ. 0) then
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dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
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else
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dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
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endif
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endif
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n_CSF += ncfg * dimcsfpercfg
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n_CSF += ncfg * dimcsfpercfg
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if(cfg_seniority_index(i+2) > ncfgprev) then
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print *,i,">(",ncfg,ncfgprev,ncfgpersomo,")",",",detDimperBF,">",dimcsfpercfg, " | dimbas= ", n_CSF
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ncfgprev = cfg_seniority_index(i+2)
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!if(cfg_seniority_index(i+2) == -1) EXIT
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else
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!if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
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k = 0
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ncfgprev = cfg_seniority_index(i)
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do while(cfg_seniority_index(i+2+k) < ncfgprev)
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k = k + 2
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ncfgprev = cfg_seniority_index(i+2+k)
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enddo
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endif
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enddo
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enddo
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!n_CSF = 0
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!ncfgprev = cfg_seniority_index(0)
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!ncfgpersomo = ncfgprev
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!do i = iand(MS,1), NSOMOMax-2,2
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! if(cfg_seniority_index(i) .EQ. -1) then
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! cycle
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! endif
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! if(cfg_seniority_index(i+2) .EQ. -1) then
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! ncfgpersomo = N_configuration + 1
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! else
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! if(cfg_seniority_index(i+2) > ncfgpersomo) then
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! ncfgpersomo = cfg_seniority_index(i+2)
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! else
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! k = 0
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! do while(cfg_seniority_index(i+2+k) < ncfgpersomo)
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! k = k + 2
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! ncfgpersomo = cfg_seniority_index(i+2+k)
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! enddo
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! endif
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! endif
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! ncfg = ncfgpersomo - ncfgprev
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! if(i .EQ. 0 .OR. i .EQ. 1) then
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! dimcsfpercfg = 1
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! elseif( i .EQ. 3) then
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! dimcsfpercfg = 2
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! else
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! if(iand(MS,1) .EQ. 0) then
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! dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
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! else
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! dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
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! endif
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! endif
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! n_CSF += ncfg * dimcsfpercfg
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! if(cfg_seniority_index(i+2) > ncfgprev) then
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! ncfgprev = cfg_seniority_index(i+2)
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! else
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! k = 0
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! do while(cfg_seniority_index(i+2+k) < ncfgprev)
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! k = k + 2
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! ncfgprev = cfg_seniority_index(i+2+k)
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! enddo
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! endif
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!enddo
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END_PROVIDER
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END_PROVIDER
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@ -1477,14 +1496,14 @@ 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(excitationIds_single)
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deallocate(excitationTypes_single)
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deallocate(excitationTypes_single)
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allocate(listconnectedJ(N_INT,2,max(sze,100)))
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allocate(listconnectedJ(N_INT,2,max(sze,1000)))
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allocate(alphas_Icfg(N_INT,2,max(sze,100)))
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allocate(alphas_Icfg(N_INT,2,max(sze,1000)))
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allocate(connectedI_alpha(N_INT,2,max(sze,100)))
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allocate(connectedI_alpha(N_INT,2,max(sze,1000)))
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allocate(idxs_connectedI_alpha(max(sze,100)))
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allocate(idxs_connectedI_alpha(max(sze,1000)))
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allocate(excitationIds(2,max(sze,100)))
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allocate(excitationIds(2,max(sze,1000)))
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allocate(excitationTypes(max(sze,100)))
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allocate(excitationTypes(max(sze,1000)))
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allocate(diagfactors(max(sze,100)))
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allocate(diagfactors(max(sze,1000)))
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allocate(idslistconnectedJ(max(sze,100)))
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allocate(idslistconnectedJ(max(sze,1000)))
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allocate(CCmattmp(n_st,NBFmax))
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allocate(CCmattmp(n_st,NBFmax))
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! Loop over all selected configurations
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! Loop over all selected configurations
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@ -1643,11 +1662,13 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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do i = 1,n_CSF
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do i = 1,n_CSF
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do kk=1,n_st
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do kk=1,n_st
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psi_out(kk,i) += diag_energies(i)*psi_in(kk,i)
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psi_out(kk,i) += diag_energies(i)*psi_in(kk,i)
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print *,psi_in(kk,i)," | ",psi_out(kk,i)
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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stop
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call omp_set_max_active_levels(4)
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call omp_set_max_active_levels(4)
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deallocate(diag_energies)
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deallocate(diag_energies)
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@ -267,8 +267,10 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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do k=N_st+1,N_st_diag
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do k=N_st+1,N_st_diag
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do i=1,sze
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do i=1,sze
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call random_number(r1)
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!call random_number(r1)
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call random_number(r2)
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!call random_number(r2)
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r1 = 0.5
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r2 = 0.5
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r1 = dsqrt(-2.d0*dlog(r1))
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r1 = dsqrt(-2.d0*dlog(r1))
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r2 = dtwo_pi*r2
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r2 = dtwo_pi*r2
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u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
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u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
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@ -286,8 +288,8 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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enddo
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enddo
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! Make random verctors eigenstates of S2
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! Make random verctors eigenstates of S2
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call convertWFfromDETtoCSF(N_st_diag,U(1,1),U_csf(1,1))
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call convertWFfromDETtoCSF(N_st_diag,U,U_csf)
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call convertWFfromCSFtoDET(N_st_diag,U_csf(1,1),U(1,1))
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!call convertWFfromCSFtoDET(N_st_diag,U_csf,U)
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do while (.not.converged)
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do while (.not.converged)
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itertot = itertot+1
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itertot = itertot+1
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@ -330,8 +332,10 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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do kk=1,N_st_diag
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do kk=1,N_st_diag
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do ii=1,sze_csf
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do ii=1,sze_csf
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tmpU(kk,ii) = U_csf(ii,shift+kk)
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tmpU(kk,ii) = U_csf(ii,shift+kk)
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tmpU(kk,ii) = 0.0d0
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enddo
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enddo
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enddo
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enddo
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tmpU(1,1) = 1.0d0
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call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
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call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
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do kk=1,N_st_diag
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do kk=1,N_st_diag
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do ii=1,sze_csf
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do ii=1,sze_csf
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@ -479,7 +483,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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! Compute residual vector and davidson step
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! Compute residual vector and davidson step
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! -----------------------------------------
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! -----------------------------------------
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if (without_diagonal) then
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!if (without_diagonal) then
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
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do k=1,N_st_diag
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do k=1,N_st_diag
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do i=1,sze
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do i=1,sze
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@ -488,15 +492,15 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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!$OMP END PARALLEL DO
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else
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!else
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
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! !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
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do k=1,N_st_diag
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! do k=1,N_st_diag
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do i=1,sze
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! do i=1,sze
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U(i,k) = (lambda(k) * U(i,k) - W(i,k) )
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! U(i,k) = (lambda(k) * U(i,k) - W(i,k) )
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enddo
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! enddo
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enddo
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! enddo
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!$OMP END PARALLEL DO
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! !$OMP END PARALLEL DO
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endif
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!endif
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do k=1,N_st
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do k=1,N_st
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residual_norm(k) = u_dot_u(U(1,k),sze)
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residual_norm(k) = u_dot_u(U(1,k),sze)
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@ -543,6 +547,15 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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! Re-contract U
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! Re-contract U
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! -------------
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! -------------
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call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, &
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W_csf, size(W_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
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do k=1,N_st_diag
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do i=1,sze_csf
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W_csf(i,k) = u_in(i,k)
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enddo
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enddo
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call convertWFfromCSFtoDET(N_st_diag,W_csf,W)
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call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, &
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call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, &
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U_csf, size(U_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
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U_csf, size(U_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
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do k=1,N_st_diag
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do k=1,N_st_diag
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