Working on sigma_vector for CFG-CI.

src/csf/configuration_CI_sigma_helpers.irp.f

@@ -1,4 +1,4 @@
-  subroutine obtain_associated_alphaI(idxI, Icfg, alphasIcfg, NalphaIcfg, factor_alphaI)
+  subroutine obtain_associated_alphaI(idxI, Icfg, alphasIcfg, NalphaIcfg)
   implicit none
   use bitmasks
   BEGIN_DOC
@@ -10,7 +10,6 @@
   integer,intent(in)                 :: idxI ! The id of the Ith CFG
   integer(bit_kind),intent(in)       :: Icfg(N_int,2)
   integer,intent(out)                :: NalphaIcfg
-  real*8 ,intent(out)                :: factor_alphaI(*)
   integer(bit_kind),intent(out)      :: alphasIcfg(N_int,2,*)
   logical,dimension(:,:),allocatable :: tableUniqueAlphas
   integer                            :: listholes(mo_num)
@@ -293,19 +292,26 @@ subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmod
   ! Type 3 - SOMO -> VMO
   ! Type 4 - DOMO -> SOMO
   END_DOC
-  integer(bit_kind),intent(in)         :: Ialpha(N_int,2)
-  integer(bit_kind),intent(in)         :: Jcfg(N_int,2)
-  integer,intent(in)                   :: p,q
-  integer,intent(in)                   :: extype
-  integer,intent(out)                  :: pmodel,qmodel
-  integer*8                            :: Isomo
-  integer*8                            :: Idomo
-  integer*8                            :: Jsomo
-  integer*8                            :: Jdomo
-  integer*8                            :: mask
-  integer*8                            :: Isomotmp
-  integer*8                            :: Jsomotmp
-  integer                              :: pos0,pos0prev
+  integer(bit_kind),intent(in)   :: Ialpha(N_int,2)
+  integer(bit_kind),intent(in)   :: Jcfg(N_int,2)
+  integer,intent(in)             :: p,q
+  integer,intent(in)             :: extype
+  integer,intent(out)            :: pmodel,qmodel
+  !integer(bit_kind)              :: Isomo(N_int)
+  !integer(bit_kind)              :: Idomo(N_int)
+  !integer(bit_kind)              :: Jsomo(N_int)
+  !integer(bit_kind)              :: Jdomo(N_int)
+  integer*8                       :: Isomo       
+  integer*8                       :: Idomo       
+  integer*8                       :: Jsomo       
+  integer*8                       :: Jdomo       
+  integer*8                      :: mask
+  integer                        :: iint, ipos
+  !integer(bit_kind)              :: Isomotmp(N_int)
+  !integer(bit_kind)              :: Jsomotmp(N_int)
+  integer*8             :: Isomotmp
+  integer*8             :: Jsomotmp
+  integer                        :: pos0,pos0prev
 
   ! TODO Flag (print) when model space indices is > 64
   Isomo = Ialpha(1,1)
@@ -317,15 +323,9 @@ subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmod
   qmodel = q
 
   if(p .EQ. q) then
-     !print *,"input pq=",p,q,"extype=",extype
      pmodel = 1
      qmodel = 1
   else
-     !print *,"input pq=",p,q,"extype=",extype
-     !call debug_spindet(Isomo,1)
-     !call debug_spindet(Idomo,1)
-     !call debug_spindet(Jsomo,1)
-     !call debug_spindet(Jdomo,1)
      select case(extype)
        case (1)
           ! SOMO -> SOMO

src/csf/sigma_vector.irp.f

@@ -708,3 +708,467 @@ end subroutine get_phase_qp_to_cfg
      end do
   end do
   END_PROVIDER
+
+subroutine calculate_preconditioner_cfg(diag_energies)
+  implicit none
+  use bitmasks
+  BEGIN_DOC
+  ! Documentation for calculate_preconditioner
+  !
+  ! Calculates the diagonal energies of
+  ! the configurations in psi_configuration
+  ! returns : diag_energies :
+  END_DOC
+  integer :: i,j,k,l,p,q,noccp,noccq, ii, jj
+  real*8,intent(out) :: diag_energies(n_CSF)
+  integer                            :: nholes
+  integer                            :: nvmos
+  integer                            :: listvmos(mo_num)
+  integer                            :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
+  integer                            :: listholes(mo_num)
+  integer                            :: holetype(mo_num) ! 1-> SOMO 2->DOMO
+  integer*8                          :: Idomo
+  integer*8                          :: Isomo
+  integer*8                          :: Jdomo
+  integer*8                          :: Jsomo
+  integer*8                          :: diffSOMO
+  integer*8                          :: diffDOMO
+  integer                            :: NSOMOI
+  integer                            :: NSOMOJ
+  integer                            :: ndiffSOMO
+  integer                            :: ndiffDOMO
+  integer                            :: starti, endi, cnti, cntj, rows,cols
+  integer                            :: extype,pmodel,qmodel
+  integer(bit_kind) :: Icfg(N_INT,2)
+  integer(bit_kind) :: Jcfg(N_INT,2)
+  integer,external  :: getNSOMO
+  real*8, external  :: mo_two_e_integral
+  real*8            :: hpp
+  real*8            :: meCC
+  real*8            :: ecore
+
+  ! initialize energies
+  diag_energies = 0.d0
+
+  ! calculate core energy
+  !call get_core_energy(ecore)
+  !diag_energies = ecore
+
+  ! calculate the core energy
+  !print *,"Core energy=",ref_bitmask_energy
+
+  do i=1,N_configuration
+
+     Isomo = psi_configuration(1,1,i)
+     Idomo = psi_configuration(1,2,i)
+     Icfg(1,1) = psi_configuration(1,1,i)
+     Icfg(1,2) = psi_configuration(1,2,i)
+     NSOMOI = getNSOMO(psi_configuration(:,:,i))
+
+     starti = psi_config_data(i,1)
+     endi   = psi_config_data(i,2)
+
+     ! find out all pq holes possible
+     nholes = 0
+     ! holes in SOMO
+     !do k = n_core_orb+1,n_core_orb + n_act_orb
+     do k = 1,mo_num
+        if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
+           nholes += 1
+           listholes(nholes) = k
+           holetype(nholes) = 1
+        endif
+     enddo
+     ! holes in DOMO
+     !do k = n_core_orb+1,n_core_orb + n_act_orb
+     !do k = 1+n_core_inact_orb,n_core_orb+n_core_inact_act_orb
+     do k = 1,mo_num
+        if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
+           nholes += 1
+           listholes(nholes) = k
+           holetype(nholes) = 2
+        endif
+     enddo
+
+     ! find vmos
+     listvmos = -1
+     vmotype = -1
+     nvmos = 0
+     !do k = n_core_orb+1,n_core_orb + n_act_orb
+     do k = 1,mo_num
+        !print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
+        if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
+           nvmos += 1
+           listvmos(nvmos) = k
+           vmotype(nvmos) = 0
+        else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
+           nvmos += 1
+           listvmos(nvmos) = k
+           vmotype(nvmos) = 1
+        end if
+     enddo
+     !print *,"I=",i
+     !call debug_spindet(psi_configuration(1,1,i),N_int)
+     !call debug_spindet(psi_configuration(1,2,i),N_int)
+
+     do k=1,nholes
+        p = listholes(k)
+        noccp = holetype(k)
+
+        ! Calculate one-electron
+        ! and two-electron coulomb terms
+        do l=1,nholes
+           q = listholes(l)
+           noccq = holetype(l)
+           !print *,"--------------- K=",p," L=",q
+
+           ! one-electron term
+           if(p.EQ.q) then
+              hpp = noccq * h_core_ri(p,q)!mo_one_e_integrals(q,q)
+           else
+              hpp = 0.d0
+           endif
+
+
+           do j=starti,endi
+              ! coulomb term
+              ! (pp,qq) = <pq|pq>
+              if(p.EQ.q) then
+                 diag_energies(j) += hpp !+ 0.5d0 * (noccp * noccq * mo_two_e_integral(p,q,p,q))
+                 !print *,"hpp=",hpp,"diga= ",diag_energies(j)
+!             else
+!                diag_energies(j) +=     !  0.5d0 * noccp * noccq * mo_two_e_integral(p,q,p,q)
+!                print *,"diga= ",diag_energies(j)
+              endif
+           enddo
+        enddo
+
+     enddo
+  enddo
+
+end subroutine calculate_preconditioner_cfg
+
+
+subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, iend, ishift, istep)
+  implicit none
+  use bitmasks
+  BEGIN_DOC
+  ! Documentation for sigma-vector calculation
+  !
+  ! Calculates the result of the
+  ! application of the hamiltonian to the
+  ! wavefunction in CFG basis once
+  ! TODO : Things prepare outside this routine
+  !  1. Touch the providers for
+  !     a. ApqIJ containers
+  !     b. DET to CSF transformation matrices
+  !  2. DET to CSF transcormation
+  !  2. CSF to DET back transcormation
+  ! returns : psi_coef_out_det :
+  END_DOC
+  integer,intent(in) :: sze, istart,iend, istep, ishift, n_st
+  real*8,intent(in):: psi_in(sze,n_st)
+  real*8,intent(out):: psi_out(sze,n_st)
+  integer(bit_kind) :: Icfg(N_INT,2)
+  integer :: i,j,k,l,p,q,noccp,noccq, ii, jj, m, n, idxI, kk, nocck,orbk
+  integer(bit_kind) :: alphas_Icfg(N_INT,2,sze)
+  integer(bit_kind) :: singlesI(N_INT,2,sze)
+  integer(bit_kind) :: connectedI_alpha(N_INT,2,sze)
+  integer           :: idxs_singlesI(sze)
+  integer           :: idxs_connectedI_alpha(sze)
+  integer(bit_kind) :: psi_configuration_out(N_INT,2,sze)
+  real*8            :: psi_coef_out(n_CSF)
+  logical           :: psi_coef_out_init(n_CSF)
+  integer           :: excitationIds_single(2,sze)
+  integer           :: excitationTypes_single(sze)
+  integer           :: excitationIds(2,sze)
+  integer           :: excitationTypes(sze)
+  real*8            :: diagfactors(sze)
+  integer           :: nholes
+  integer           :: nvmos
+  integer           :: listvmos(mo_num)
+  integer           :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
+  integer           :: listholes(mo_num)
+  integer           :: holetype(mo_num) ! 1-> SOMO 2->DOMO
+  integer  :: Nalphas_Icfg, nconnectedI, rowsikpq, colsikpq, nsinglesI
+  integer  :: extype,NSOMOalpha,NSOMOI,NSOMOJ,pmodel,qmodel
+  integer :: getNSOMO
+  integer :: totcolsTKI
+  integer :: rowsTKI
+  integer :: noccpp
+  integer :: istart_cfg, iend_cfg
+  integer*8 :: MS, Isomo, Idomo, Jsomo, Jdomo, Ialpha, Ibeta
+  integer :: moi, moj, mok, mol, starti, endi, startj, endj, cnti, cntj, cntk
+  real*8  :: norm_coef_cfg, fac2eints
+  real*8  :: norm_coef_det
+  real*8  :: meCC1, meCC2, diagfac
+  real*8,dimension(:,:,:),allocatable :: TKI
+  real*8,dimension(:,:),allocatable  :: GIJpqrs
+  real*8,dimension(:,:,:),allocatable  :: TKIGIJ
+  real*8, external :: mo_two_e_integral
+  real*8, external :: get_two_e_integral
+  real*8          :: diag_energies(n_CSF)
+  call calculate_preconditioner_cfg(diag_energies)
+
+  MS = 0
+  norm_coef_cfg=0.d0
+
+  psi_out=0.d0
+  psi_coef_out_init = .False.
+
+  istart_cfg = psi_csf_to_config_data(istart)
+  iend_cfg   = psi_csf_to_config_data(iend)
+
+
+  !!! Single Excitations !!!
+  do i=istart_cfg,iend_cfg
+
+     Icfg(1,1) = psi_configuration(1,1,i)
+     Icfg(1,2) = psi_configuration(1,2,i)
+     Isomo = Icfg(1,1)
+     Idomo = Icfg(1,2)
+     NSOMOI = getNSOMO(Icfg)
+
+     ! find out all pq holes possible
+     nholes = 0
+     ! holes in SOMO
+     ! list_act
+     ! list_core
+     ! list_core_inact
+     ! bitmasks
+     !do k = n_core_orb+1,n_core_orb + n_act_orb
+     do k = 1,mo_num
+        if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
+           nholes += 1
+           listholes(nholes) = k
+           holetype(nholes) = 1
+        endif
+     enddo
+     ! holes in DOMO
+     !do k = n_core_orb+1,n_core_orb + n_act_orb
+     do k = 1,mo_num
+        if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
+           nholes += 1
+           listholes(nholes) = k
+           holetype(nholes) = 2
+        endif
+     enddo
+
+     ! find vmos
+     listvmos = -1
+     vmotype = -1
+     nvmos = 0
+     !do k = n_core_orb+1,n_core_orb + n_act_orb
+     do k = 1,mo_num
+        !print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
+        if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
+           nvmos += 1
+           listvmos(nvmos) = k
+           vmotype(nvmos) = 0
+        else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
+           nvmos += 1
+           listvmos(nvmos) = k
+           vmotype(nvmos) = 1
+        end if
+     enddo
+
+
+     ! Icsf ids
+     starti = psi_config_data(i,1)
+     endi   = psi_config_data(i,2)
+     NSOMOI = getNSOMO(Icfg)
+
+     call generate_all_singles_cfg_with_type(Icfg,singlesI,idxs_singlesI,excitationIds_single, &
+          excitationTypes_single,nsinglesI,N_int)
+
+     do j = 1,nsinglesI
+        idxI = idxs_singlesI(j)
+        NSOMOJ = getNSOMO(singlesI(:,:,j))
+        p = excitationIds_single(1,j)
+        q = excitationIds_single(2,j)
+        extype = excitationTypes_single(j)
+        ! Off diagonal terms
+        call convertOrbIdsToModelSpaceIds(Icfg, singlesI(:,:,j), p, q, extype, pmodel, qmodel)
+        Jsomo = singlesI(1,1,j)
+        Jdomo = singlesI(1,2,j)
+
+        ! Add the hole on J
+        if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1  .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
+           nholes += 1
+           listholes(nholes) = q
+           holetype(nholes) = 1
+        endif
+        if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
+           nholes += 1
+           listholes(nholes) = q
+           holetype(nholes) = 2
+        endif
+
+        startj = psi_config_data(idxI,1)
+        endj   = psi_config_data(idxI,2)
+
+        !!! One-electron contribution !!!
+        do kk = 1,n_st
+        cnti = 0
+        do ii = starti, endi
+           cnti += 1
+           cntj = 0
+           do jj = startj, endj
+              cntj += 1
+              meCC1 = AIJpqContainer(NSOMOI,NSOMOJ,extype,pmodel,qmodel,cnti,cntj)
+              psi_out(jj,kk) += meCC1 * psi_in(ii,kk) * h_core_ri(p,q)
+              psi_coef_out_init(jj) = .True.
+           enddo
+        enddo
+        enddo
+
+        ! Undo setting in listholes
+        if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1  .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
+           nholes -= 1
+        endif
+        if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
+           nholes -= 1
+        endif
+     enddo
+  enddo
+
+  !!! Double Excitations !!!
+
+  ! Loop over all selected configurations
+  do i = istart_cfg,iend_cfg
+
+     Icfg(1,1) = psi_configuration(1,1,i)
+     Icfg(1,2) = psi_configuration(1,2,i)
+     starti = psi_config_data(i,1)
+     endi   = psi_config_data(i,2)
+
+     ! Returns all unique (checking the past) singly excited cfgs connected to I
+     call obtain_associated_alphaI(i, Icfg, alphas_Icfg, Nalphas_Icfg)
+     ! TODO : remove doubly excited for return
+     ! Here we do 2x the loop. One to count for the size of the matrix, then we compute.
+     do k = 1,Nalphas_Icfg
+        ! Now generate all singly excited with respect to a given alpha CFG
+        call obtain_connected_I_foralpha(i,alphas_Icfg(1,1,k),connectedI_alpha,idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors)
+
+        if(nconnectedI .EQ. 0) then
+           cycle
+        endif
+        totcolsTKI = 0
+        rowsTKI = -1
+        do j = 1,nconnectedI
+           NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
+           NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
+           p = excitationIds(1,j)
+           q = excitationIds(2,j)
+           extype = excitationTypes(j)
+           call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
+           ! for E_pp E_rs and E_ppE_rr case
+           if(p.EQ.q) then
+              NSOMOalpha = NSOMOI
+           endif
+           rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,1)
+           colsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,2)
+           totcolsTKI += colsikpq
+           if(rowsTKI .LT. rowsikpq .AND. rowsTKI .NE. -1) then
+              print *,">",j,"Something is wrong in sigma-vector", rowsTKI, rowsikpq, "(p,q)=",pmodel,qmodel,"ex=",extype,"na=",NSOMOalpha," nI=",NSOMOI
+              !rowsTKI = rowsikpq
+           else
+              rowsTKI = rowsikpq
+           endif
+        enddo
+
+        allocate(TKI(rowsTKI,n_st,totcolsTKI)) ! coefficients of CSF
+        ! Initialize the inegral container
+        ! dims : (totcolsTKI, nconnectedI)
+        allocate(GIJpqrs(totcolsTKI,nconnectedI))  ! gpqrs
+        allocate(TKIGIJ(rowsTKI,n_st,nconnectedI))  ! gpqrs
+
+        totcolsTKI = 0
+        do j = 1,nconnectedI
+           NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
+           NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
+           p = excitationIds(1,j)
+           q = excitationIds(2,j)
+           extype = excitationTypes(j)
+           call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
+           rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,1)
+           colsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,2)
+           do kk = 1,n_st
+           do l = 1,rowsTKI
+              do m = 1,colsikpq
+                 TKI(l,kk,totcolsTKI+m) = AIJpqContainer(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,l,m) * psi_in(idxs_connectedI_alpha(j)+m-1,kk)
+              enddo
+           enddo
+           enddo
+           do m = 1,colsikpq
+              do l = 1,nconnectedI
+                 ! <ij|kl> = (ik|jl)
+                 moi = excitationIds(1,j) ! p
+                 mok = excitationIds(2,j) ! q
+                 moj = excitationIds(2,l) ! s
+                 mol = excitationIds(1,l) ! r
+                 if(moi.EQ.mok .AND. moj.EQ.mol)then
+                    diagfac = diagfactors(j)
+                    diagfac *= diagfactors(l)
+                    !print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
+                    GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
+                 else
+                       diagfac = diagfactors(j)*diagfactors(l)
+                       !print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
+                       GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
+                    !endif
+                 endif
+              enddo
+           enddo
+           totcolsTKI += colsikpq
+        enddo
+
+
+
+        ! Do big BLAS
+        ! TODO TKI, size(TKI,1)*size(TKI,2)
+        call dgemm('N','N', rowsTKI*n_st, nconnectedI, totcolsTKI, 1.d0,  &
+             TKI, size(TKI,1)*n_st, GIJpqrs, size(GIJpqrs,1), 0.d0, &
+             TKIGIJ , size(TKIGIJ,1)*n_st )
+
+
+        ! Collect the result
+        totcolsTKI = 0
+        do j = 1,nconnectedI
+           NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
+           NSOMOI     = getNSOMO(connectedI_alpha(:,:,j))
+           p = excitationIds(1,j)
+           q = excitationIds(2,j)
+           extype = excitationTypes(j)
+           call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
+           rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,1)
+           colsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,2)
+           !print *,">j=",j,rowsikpq,colsikpq, ">>",totcolsTKI,",",idxs_connectedI_alpha(j)
+           do kk = 1,n_st
+           do m = 1,colsikpq
+              do l = 1,rowsTKI
+                 psi_out(idxs_connectedI_alpha(j)+m-1,kk) += AIJpqContainer(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,l,m) * TKIGIJ(l,kk,j)
+                 psi_coef_out_init(idxs_connectedI_alpha(j)+m-1) = .True.
+              enddo
+           enddo
+           enddo
+           totcolsTKI += colsikpq
+        enddo
+
+        deallocate(TKI) ! coefficients of CSF
+        ! Initialize the inegral container
+        ! dims : (totcolsTKI, nconnectedI)
+        deallocate(GIJpqrs)  ! gpqrs
+        deallocate(TKIGIJ)  ! gpqrs
+
+     enddo ! loop over alphas
+  enddo ! loop over I
+
+
+  ! Add the diagonal contribution
+  do i = 1,n_CSF
+     psi_out(i,1) += 1.0d0*diag_energies(i)*psi_in(i,1)
+  enddo
+
+
+end subroutine calculate_sigma_vector_cfg_nst

src/davidson/diagonalization_hcsf_dressed.irp.f

@@ -88,7 +88,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
   double precision, intent(out)  :: energies(N_st_diag_in)
 
   integer                        :: iter, N_st_diag
-  integer                        :: i,j,k,l,m
+  integer                        :: i,j,k,l,m,kk
   logical, intent(inout)         :: converged
 
   double precision, external     :: u_dot_v, u_dot_u
@@ -285,7 +285,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
 
   ! Make random verctors eigenstates of S2
   call convertWFfromDETtoCSF(N_st_diag,U,U_csf)
-  call convertWFfromCSFtoDET(N_st_diag,U_csf,U)
+  !call convertWFfromCSFtoDET(N_st_diag,U_csf,U)
 
   do while (.not.converged)
     itertot = itertot+1
@@ -302,11 +302,28 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
         ! Compute |W_k> = \sum_i |i><i|H|u_k>
         ! -----------------------------------
 
-        call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
+        !call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
         if ((sze > 100000).and.distributed_davidson) then
-            call H_u_0_nstates_zmq   (W,U,N_st_diag,sze)
+
+            !call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
+            !call convertWFfromCSFtoDET(N_st_diag,W_csf(1,shift+1),W)
+            !call H_u_0_nstates_zmq   (W,U,N_st_diag,sze)
+            !call convertWFfromDETtoCSF(N_st_diag,U,U_csf(1,shift+1))
+            !call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
+            !call calculate_sigma_vector_cfg_nst(W_csf(1,shift+1),U_csf(1,shift+1),N_st_diag,sze_csf,1,sze_csf,0,1)
+            do kk=1,N_st_diag
+                call calculate_sigma_vector_cfg_nst(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)
+            enddo
         else
-            call H_u_0_nstates_openmp(W,U,N_st_diag,sze)
+            !call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
+            !call convertWFfromCSFtoDET(N_st_diag,W_csf(1,shift+1),W)
+            !call H_u_0_nstates_openmp(W,U,N_st_diag,sze)
+            !call convertWFfromDETtoCSF(N_st_diag,U,U_csf(1,shift+1))
+            !call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
+            !call calculate_sigma_vector_cfg_nst(W_csf(1,shift+1),U_csf(1,shift+1),N_st_diag,sze_csf,1,sze_csf,0,1)
+            do kk=1,N_st_diag
+                call calculate_sigma_vector_cfg_nst(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)
+            enddo
         endif
       else
          ! Already computed in update below
@@ -350,7 +367,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
         endif
       endif
 
-      call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
+      !call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
 
       ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
       ! -------------------------------------------