diff --git a/src/Determinants/davidson.irp.f b/src/Determinants/davidson.irp.f index dbf437a1..b751bcbc 100644 --- a/src/Determinants/davidson.irp.f +++ b/src/Determinants/davidson.irp.f @@ -456,9 +456,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun ! Compute W_k = H |u_k> ! ---------------------- - do k=1,N_st - call H_u_0(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint) - enddo + call H_u_0_nstates(W(1,1,iter),U(1,1,iter),H_jj,sze,dets_in,Nint,N_st,sze_8) ! Compute h_kl = = diff --git a/src/Determinants/slater_rules.irp.f b/src/Determinants/slater_rules.irp.f index d960445f..8ef69ce4 100644 --- a/src/Determinants/slater_rules.irp.f +++ b/src/Determinants/slater_rules.irp.f @@ -1647,17 +1647,35 @@ subroutine u0_H_u_0(e_0,u_0,n,keys_tmp,Nint) double precision, intent(out) :: e_0 double precision, intent(in) :: u_0(n) integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) + call u0_H_u_0_nstates(e_0,u_0,n,keys_tmp,Nint,1,n) +end + +subroutine u0_H_u_0_nstates(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8) + use bitmasks + implicit none + BEGIN_DOC + ! Computes e_0 = / + ! + ! n : number of determinants + ! + END_DOC + integer, intent(in) :: n,Nint, N_st, sze_8 + double precision, intent(out) :: e_0(N_st) + double precision, intent(in) :: u_0(sze_8,N_st) + integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) - double precision :: H_jj(n) - double precision :: v_0(n) + double precision, allocatable :: H_jj(:), v_0(:,:) double precision :: u_dot_u,u_dot_v,diag_H_mat_elem integer :: i,j + allocate (H_jj(n), v_0(sze_8,N_st)) do i = 1, n H_jj(i) = diag_H_mat_elem(keys_tmp(1,1,i),Nint) enddo - call H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint) - e_0 = u_dot_v(v_0,u_0,n)/u_dot_u(u_0,n) + call H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8) + do i=1,N_st + e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n) + enddo end @@ -1676,9 +1694,26 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint) double precision, intent(in) :: u_0(n) double precision, intent(in) :: H_jj(n) integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) - integer, allocatable :: idx(:) + call H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,1,n) +end + +subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8) + use bitmasks + implicit none + BEGIN_DOC + ! Computes v_0 = H|u_0> + ! + ! n : number of determinants + ! + ! H_jj : array of + END_DOC + integer, intent(in) :: N_st,n,Nint, sze_8 + double precision, intent(out) :: v_0(sze_8,N_st) + double precision, intent(in) :: u_0(sze_8,N_st) + double precision, intent(in) :: H_jj(n) + integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) double precision :: hij - double precision, allocatable :: vt(:) + double precision, allocatable :: vt(:,:) integer :: i,j,k,l, jj,ii integer :: i0, j0 @@ -1686,7 +1721,7 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint) integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:) integer(bit_kind) :: sorted_i(Nint) - integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi + integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate ASSERT (Nint > 0) @@ -1701,9 +1736,9 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint) call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint) !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i)& - !$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version) - allocate(vt(n)) + !$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)& + !$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,sze_8) + allocate(vt(sze_8,N_st)) Vt = 0.d0 !$OMP DO SCHEDULE(dynamic) @@ -1736,8 +1771,10 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint) end do if(ext <= 4) then call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij) - vt (org_i) = vt (org_i) + hij*u_0(org_j) - vt (org_j) = vt (org_j) + hij*u_0(org_i) + do istate=1,N_st + vt (org_i,istate) = vt (org_i,istate) + hij*u_0(org_j,istate) + vt (org_j,istate) = vt (org_j,istate) + hij*u_0(org_i,istate) + enddo endif enddo enddo @@ -1757,8 +1794,10 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint) end do if(ext == 4) then call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij) - vt (org_i) = vt (org_i) + hij*u_0(org_j) - vt (org_j) = vt (org_j) + hij*u_0(org_i) + do istate=1,N_st + vt (org_i,istate) = vt (org_i,istate) + hij*u_0(org_j,istate) + vt (org_j,istate) = vt (org_j,istate) + hij*u_0(org_i,istate) + enddo end if end do end do @@ -1766,16 +1805,20 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint) !$OMP END DO NOWAIT !$OMP CRITICAL - do i=n,1,-1 - v_0(i) = v_0(i) + vt(i) + do istate=1,N_st + do i=n,1,-1 + v_0(i,istate) = v_0(i,istate) + vt(i,istate) + enddo enddo !$OMP END CRITICAL deallocate(vt) !$OMP END PARALLEL - do i=1,n - v_0(i) += H_jj(i) * u_0(i) + do istate=1,N_st + do i=1,n + v_0(i,istate) += H_jj(i) * u_0(i,istate) + enddo enddo deallocate (shortcut, sort_idx, sorted, version) end