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https://github.com/QuantumPackage/qp2.git
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Rewrite counting N_CSFs.
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v1j4y
parent
6d48611edf
commit
394a107e27
@ -458,7 +458,7 @@ end
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END_PROVIDER
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BEGIN_PROVIDER [ integer, cfg_seniority_index, (0:elec_num) ]
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BEGIN_PROVIDER [ integer, cfg_seniority_index, (0:elec_num+2) ]
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&BEGIN_PROVIDER [ integer, cfg_nsomo_max ]
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&BEGIN_PROVIDER [ integer, cfg_nsomo_min ]
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implicit none
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@ -43,21 +43,24 @@
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n_CSF = cfg_seniority_index(NSOMOMin)-1
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ncfgprev = cfg_seniority_index(NSOMOMin)
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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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ncfgpersomo = N_configuration + 1
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else
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ncfgpersomo = cfg_seniority_index(i)
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endif
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ncfg = ncfgpersomo - ncfgprev
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!detDimperBF = max(1,nint((binom(i,(i+1)/2))))
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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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n_CSF += ncfg * dimcsfpercfg
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!if(cfg_seniority_index(i+2) == -1) EXIT
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!if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
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ncfgprev = cfg_seniority_index(i)
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enddo
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!n_CSF = 0
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!!print *," i=",0," dimcsf=",1," ncfg=",ncfgprev, " senor=",cfg_seniority_index(0)
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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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!! ncfgpersomo = N_configuration + 1
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!! else
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!! ncfgpersomo = cfg_seniority_index(i)
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!! endif
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!!ncfg = ncfgpersomo - ncfgprev
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!!!detDimperBF = max(1,nint((binom(i,(i+1)/2))))
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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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!!n_CSF += ncfg * dimcsfpercfg
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!!!if(cfg_seniority_index(i+2) == -1) EXIT
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!!!if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
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!!ncfgprev = cfg_seniority_index(i)
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!!print *," i=",i," dimcsf=",dimcsfpercfg," ncfg=",ncfg, " senor=",cfg_seniority_index(i)
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!!enddo
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!!print *," ^^^^^ N_CSF = ",n_CSF," N_CFG=",N_configuration
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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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@ -90,6 +93,7 @@
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! endif
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! endif
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! n_CSF += ncfg * dimcsfpercfg
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! print *," i=",i," dimcsf=",dimcsfpercfg," ncfg=",ncfg, " senor=",cfg_seniority_index(i)
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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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@ -100,6 +104,38 @@
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! enddo
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! endif
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!enddo
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n_CSF = 0
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ncfgprev = cfg_seniority_index(0) ! should be 1
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do i=NSOMOMin,NSOMOMax+2,2
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!k=0
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!do while((cfg_seniority_index(i+2+k) .eq. -1) .and. (k.le.NSOMOMax))
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! k=k+2
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!end do
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if(cfg_seniority_index(i).eq.-1)cycle
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if(cfg_seniority_index(i+2).eq.-1)then
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ncfg = N_configuration - ncfgprev + 1
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if(ncfg .eq. 0)then
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ncfg=1
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endif
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else
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ncfg = cfg_seniority_index(i+2) - ncfgprev
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endif
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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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print *," i=",i," dimcsf=",dimcsfpercfg," ncfg=",ncfg, " ncfgprev=",ncfgprev, " senor=",cfg_seniority_index(i)
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ncfgprev = cfg_seniority_index(i+2)
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end do
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print *," ^^^^^ N_CSF = ",n_CSF," N_CFG=",N_configuration
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END_PROVIDER
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@ -1307,6 +1343,9 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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do i=1,sze
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call omp_init_lock(lock(i))
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enddo
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!do i=1,size(psi_config_data,1)
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! print *,"i=",i," psi_cfg_data_1=",psi_config_data(i,1)," psi_cfg_data_2=",psi_config_data(i,2)
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!end do
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!print *," sze = ",sze
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allocate(diag_energies(n_CSF))
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@ -1325,8 +1364,8 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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maxnalphas = elec_num*mo_num
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Icfg(1,1) = psi_configuration(1,1,1)
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Icfg(1,2) = psi_configuration(1,2,1)
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allocate(listconnectedJ(N_INT,2,max(sze,100)))
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allocate(idslistconnectedJ(max(sze,100)))
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allocate(listconnectedJ(N_INT,2,max(sze,10000)))
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allocate(idslistconnectedJ(max(sze,10000)))
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call obtain_connected_J_givenI(1, Icfg, listconnectedJ, idslistconnectedJ, nconnectedmaxJ, nconnectedtotalmax)
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deallocate(listconnectedJ)
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deallocate(idslistconnectedJ)
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@ -1359,10 +1398,10 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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!$OMP AIJpqMatrixDimsList, diag_energies, n_CSF, lock, NBFmax,nconnectedtotalmax, nconnectedmaxJ,maxnalphas,&
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!$OMP num_threads_max)
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allocate(singlesI(N_INT,2,max(sze,1000)))
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allocate(idxs_singlesI(max(sze,1000)))
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allocate(excitationIds_single(2,max(sze,1000)))
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allocate(excitationTypes_single(max(sze,1000)))
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allocate(singlesI(N_INT,2,max(sze,10000)))
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allocate(idxs_singlesI(max(sze,10000)))
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allocate(excitationIds_single(2,max(sze,10000)))
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allocate(excitationTypes_single(max(sze,10000)))
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!
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!!!====================!!!
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@ -1460,6 +1499,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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startj = psi_config_data(idxI,1)
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endj = psi_config_data(idxI,2)
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!print *,"i=",i," idxI=",idxI," startj=",startj," endj=",endj," sze=",sze
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!!! One-electron contribution !!!
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do ii = starti, endi
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@ -1467,11 +1507,12 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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do jj = startj, endj
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cntj = jj-startj+1
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meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* h_core_ri(p,q)
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!call omp_set_lock(lock(jj))
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!print *,"jj = ",jj
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call omp_set_lock(lock(jj))
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do kk = 1,n_st
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psi_out(kk,jj) = psi_out(kk,jj) + meCC1 * psi_in(kk,ii)
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enddo
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!call omp_unset_lock(lock(jj))
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call omp_unset_lock(lock(jj))
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enddo
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enddo
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@ -1490,14 +1531,14 @@ 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(excitationTypes_single)
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allocate(listconnectedJ(N_INT,2,max(sze,1000)))
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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,1000)))
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allocate(idxs_connectedI_alpha(max(sze,1000)))
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allocate(excitationIds(2,max(sze,1000)))
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allocate(excitationTypes(max(sze,1000)))
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allocate(diagfactors(max(sze,1000)))
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allocate(idslistconnectedJ(max(sze,1000)))
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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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allocate(connectedI_alpha(N_INT,2,max(sze,10000)))
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allocate(idxs_connectedI_alpha(max(sze,10000)))
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allocate(excitationIds(2,max(sze,10000)))
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allocate(excitationTypes(max(sze,10000)))
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allocate(diagfactors(max(sze,10000)))
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allocate(idslistconnectedJ(max(sze,10000)))
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allocate(CCmattmp(n_st,NBFmax))
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!!!====================!!!
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@ -1630,11 +1671,11 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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CCmattmp, size(CCmattmp,1) )
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do m = 1,colsikpq
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!call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1))
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call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1))
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do kk = 1,n_st
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psi_out(kk,idxs_connectedI_alpha(j)+m-1) += CCmattmp(kk,m)
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enddo
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!call omp_unset_lock(lock(idxs_connectedI_alpha(j)+m-1))
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call omp_unset_lock(lock(idxs_connectedI_alpha(j)+m-1))
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enddo
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totcolsTKI += colsikpq
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enddo
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