diff --git a/src/CIS_dressed/CIS_providers.irp.f b/src/CIS_dressed/CIS_providers.irp.f index 3fa5fdb9..7727103d 100644 --- a/src/CIS_dressed/CIS_providers.irp.f +++ b/src/CIS_dressed/CIS_providers.irp.f @@ -102,7 +102,8 @@ BEGIN_PROVIDER[double precision, eigenvalues_CIS,(n_state_CIS)] - &BEGIN_PROVIDER[double precision, coefs_CIS, (size_psi_CIS,n_state_CIS)] +&BEGIN_PROVIDER[double precision, coefs_CIS, (size_psi_CIS,n_state_CIS)] +&BEGIN_PROVIDER[double precision, s_2_CIS,(n_state_CIS)] use bitmasks BEGIN_DOC @@ -133,6 +134,7 @@ coefs_CIS(k,i)=eigvectors(k,i) enddo call get_s2_u0(psi_CIS,coefs_tmp,size_psi_CIS,size_psi_CIS,s2) + s_2_CIS(i) = s2 enddo END_PROVIDER diff --git a/src/Dets/determinants.irp.f b/src/Dets/determinants.irp.f index cf8630f5..23e51caa 100644 --- a/src/Dets/determinants.irp.f +++ b/src/Dets/determinants.irp.f @@ -213,52 +213,6 @@ END_PROVIDER END_PROVIDER -subroutine read_dets(det,Nint,Ndet) - use bitmasks - implicit none - BEGIN_DOC - ! Reads the determinants from the EZFIO file - END_DOC - - integer, intent(in) :: Nint,Ndet - integer(bit_kind), intent(out) :: det(Nint,2,Ndet) - integer*8, allocatable :: psi_det_read(:,:,:) - double precision, allocatable :: psi_coef_read(:,:) - integer*8 :: det_8(100) - integer(bit_kind) :: det_bk((100*8)/bit_kind) - integer :: N_int2 - integer :: i,k - equivalence (det_8, det_bk) - - call ezfio_get_determinants_N_int(N_int2) - ASSERT (N_int2 == Nint) - call ezfio_get_determinants_bit_kind(k) - ASSERT (k == bit_kind) - - N_int2 = (Nint*bit_kind)/8 - allocate (psi_det_read(N_int2,2,Ndet)) - call ezfio_get_determinants_psi_det (psi_det_read) -! print*,'N_int2 = ',N_int2,N_int -! print*,'k',k,bit_kind -! print*,'psi_det_read = ',Ndet - do i=1,Ndet - do k=1,N_int2 - det_8(k) = psi_det_read(k,1,i) - enddo - do k=1,Nint - det(k,1,i) = det_bk(k) - enddo - do k=1,N_int2 - det_8(k) = psi_det_read(k,2,i) - enddo - do k=1,Nint - det(k,2,i) = det_bk(k) - enddo - enddo - deallocate(psi_det_read) - -end - BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states_diag) ] implicit none diff --git a/src/MonoInts/NEEDED_MODULES b/src/MonoInts/NEEDED_MODULES index 190f8c6e..67230c44 100644 --- a/src/MonoInts/NEEDED_MODULES +++ b/src/MonoInts/NEEDED_MODULES @@ -1 +1 @@ -AOs Electrons Ezfio_files MOs Nuclei Output Utils +AOs Electrons Ezfio_files MOs Nuclei Output Utils diff --git a/src/Utils/NEEDED_MODULES b/src/Utils/NEEDED_MODULES index 8d1c8b69..8b137891 100644 --- a/src/Utils/NEEDED_MODULES +++ b/src/Utils/NEEDED_MODULES @@ -1 +1 @@ - +