use bitmasks BEGIN_PROVIDER [ integer, N_det ] implicit none BEGIN_DOC ! Number of determinants in the wave function END_DOC logical :: exists character*(64) :: label PROVIDE read_wf mo_label ezfio_filename nproc if (mpi_master) then if (read_wf) then call ezfio_has_determinants_n_det(exists) if (exists) then call ezfio_has_determinants_mo_label(exists) if (exists) then call ezfio_get_determinants_mo_label(label) exists = (label == mo_label) endif endif if (exists) then call ezfio_get_determinants_n_det(N_det) else N_det = 1 endif else N_det = 1 endif call write_int(6,N_det,'Number of determinants') endif IRP_IF MPI_DEBUG print *, irp_here, mpi_rank call MPI_BARRIER(MPI_COMM_WORLD, ierr) IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr call MPI_BCAST( N_det, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) if (ierr /= MPI_SUCCESS) then stop 'Unable to read N_det with MPI' endif IRP_ENDIF ASSERT (N_det > 0) END_PROVIDER BEGIN_PROVIDER [integer, max_degree_exc] implicit none integer :: i,degree max_degree_exc = 0 BEGIN_DOC ! Maximum degree of excitation in the wave function with respect to the Hartree-Fock ! determinant. END_DOC do i = 1, N_det call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int) if(degree.gt.max_degree_exc)then max_degree_exc= degree endif enddo END_PROVIDER BEGIN_PROVIDER [ integer, psi_det_size ] implicit none BEGIN_DOC ! Size of the psi_det and psi_coef arrays END_DOC PROVIDE ezfio_filename logical :: exists if (mpi_master) then call ezfio_has_determinants_n_det(exists) if (exists) then call ezfio_get_determinants_n_det(psi_det_size) else psi_det_size = 1 endif psi_det_size = max(psi_det_size,100000) call write_int(6,psi_det_size,'Dimension of the psi arrays') endif IRP_IF MPI_DEBUG print *, irp_here, mpi_rank call MPI_BARRIER(MPI_COMM_WORLD, ierr) IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr call MPI_BCAST( psi_det_size, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) if (ierr /= MPI_SUCCESS) then stop 'Unable to read psi_det_size with MPI' endif IRP_ENDIF END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ] implicit none BEGIN_DOC ! The determinants of the wave function. Initialized with Hartree-Fock if the |EZFIO| file ! is empty. END_DOC integer :: i logical :: exists character*(64) :: label PROVIDE read_wf N_det mo_label ezfio_filename HF_bitmask mo_coef psi_det = 0_bit_kind if (mpi_master) then if (read_wf) then call ezfio_has_determinants_N_int(exists) if (exists) then call ezfio_has_determinants_bit_kind(exists) if (exists) then call ezfio_has_determinants_N_det(exists) if (exists) then call ezfio_has_determinants_N_states(exists) if (exists) then call ezfio_has_determinants_psi_det(exists) if (exists) then call ezfio_has_determinants_mo_label(exists) if (exists) then call ezfio_get_determinants_mo_label(label) exists = (label == mo_label) endif endif endif endif endif endif if (exists) then call read_dets(psi_det,N_int,N_det) print *, 'Read psi_det' else psi_det = 0_bit_kind do i=1,N_int psi_det(i,1,1) = HF_bitmask(i,1) psi_det(i,2,1) = HF_bitmask(i,2) enddo endif else psi_det = 0_bit_kind do i=1,N_int psi_det(i,1,1) = HF_bitmask(i,1) psi_det(i,2,1) = HF_bitmask(i,2) enddo endif endif IRP_IF MPI_DEBUG print *, irp_here, mpi_rank call MPI_BARRIER(MPI_COMM_WORLD, ierr) IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr call MPI_BCAST( psi_det, N_int*2*N_det, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr) if (ierr /= MPI_SUCCESS) then stop 'Unable to read psi_det with MPI' endif IRP_ENDIF END_PROVIDER BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ] implicit none BEGIN_DOC ! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file ! is empty. END_DOC integer :: i,k, N_int2 logical :: exists character*(64) :: label PROVIDE read_wf N_det mo_label ezfio_filename psi_coef = 0.d0 do i=1,min(N_states,psi_det_size) psi_coef(i,i) = 1.d0 enddo if (mpi_master) then if (read_wf) then call ezfio_has_determinants_psi_coef(exists) if (exists) then call ezfio_has_determinants_mo_label(exists) if (exists) then call ezfio_get_determinants_mo_label(label) exists = (label == mo_label) endif endif if (exists) then double precision, allocatable :: psi_coef_read(:,:) allocate (psi_coef_read(N_det,N_states)) print *, 'Read psi_coef', N_det, N_states call ezfio_get_determinants_psi_coef(psi_coef_read) do k=1,N_states do i=1,N_det psi_coef(i,k) = psi_coef_read(i,k) enddo enddo deallocate(psi_coef_read) endif endif endif IRP_IF MPI_DEBUG print *, irp_here, mpi_rank call MPI_BARRIER(MPI_COMM_WORLD, ierr) IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr call MPI_BCAST( psi_coef, size(psi_coef), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) if (ierr /= MPI_SUCCESS) then stop 'Unable to read psi_coef with MPI' endif IRP_ENDIF END_PROVIDER BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ] implicit none BEGIN_DOC ! Contribution of determinants to the state-averaged density. END_DOC integer :: i,j,k double precision :: f psi_average_norm_contrib(:) = 0.d0 do k=1,N_states do i=1,N_det psi_average_norm_contrib(i) = psi_average_norm_contrib(i) + & psi_coef(i,k)*psi_coef(i,k)*state_average_weight(k) enddo enddo f = 1.d0/sum(psi_average_norm_contrib(1:N_det)) do i=1,N_det psi_average_norm_contrib(i) = psi_average_norm_contrib(i)*f enddo END_PROVIDER !==============================================================================! ! ! ! Sorting providers ! ! ! !==============================================================================! BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted, (N_int,2,psi_det_size) ] &BEGIN_PROVIDER [ double precision, psi_coef_sorted, (psi_det_size,N_states) ] &BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted, (psi_det_size) ] &BEGIN_PROVIDER [ integer, psi_det_sorted_order, (psi_det_size) ] implicit none BEGIN_DOC ! Wave function sorted by determinants contribution to the norm (state-averaged) ! ! psi_det_sorted_order(i) -> k : index in psi_det END_DOC integer :: i,j,k integer, allocatable :: iorder(:) allocate ( iorder(N_det) ) do i=1,N_det psi_average_norm_contrib_sorted(i) = -psi_average_norm_contrib(i) iorder(i) = i enddo call dsort(psi_average_norm_contrib_sorted,iorder,N_det) do i=1,N_det do j=1,N_int psi_det_sorted(j,1,i) = psi_det(j,1,iorder(i)) psi_det_sorted(j,2,i) = psi_det(j,2,iorder(i)) enddo do k=1,N_states psi_coef_sorted(i,k) = psi_coef(iorder(i),k) enddo psi_average_norm_contrib_sorted(i) = -psi_average_norm_contrib_sorted(i) enddo do i=1,N_det psi_det_sorted_order(iorder(i)) = i enddo psi_det_sorted(:,:,N_det+1:psi_det_size) = 0_bit_kind psi_coef_sorted(N_det+1:psi_det_size,:) = 0.d0 psi_average_norm_contrib_sorted(N_det+1:psi_det_size) = 0.d0 psi_det_sorted_order(N_det+1:psi_det_size) = 0 deallocate(iorder) END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ] &BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ] implicit none BEGIN_DOC ! Determinants on which we apply $\langle i|H|psi \rangle$ for perturbation. ! They are sorted by determinants interpreted as integers. Useful ! to accelerate the search of a random determinant in the wave ! function. END_DOC call sort_dets_by_det_search_key(N_det, psi_det, psi_coef, size(psi_coef,1), & psi_det_sorted_bit, psi_coef_sorted_bit, N_states) END_PROVIDER subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, sze, det_out, coef_out, N_st) use bitmasks implicit none integer, intent(in) :: Ndet, N_st, sze integer(bit_kind), intent(in) :: det_in (N_int,2,sze) double precision , intent(in) :: coef_in(sze,N_st) integer(bit_kind), intent(out) :: det_out (N_int,2,sze) double precision , intent(out) :: coef_out(sze,N_st) BEGIN_DOC ! Determinants are sorted according to their :c:func:`det_search_key`. ! Useful to accelerate the search of a random determinant in the wave ! function. ! ! /!\ The first dimension of coef_out and coef_in need to be psi_det_size ! END_DOC integer :: i,j,k integer, allocatable :: iorder(:) integer*8, allocatable :: bit_tmp(:) integer*8, external :: det_search_key allocate ( iorder(Ndet), bit_tmp(Ndet) ) do i=1,Ndet iorder(i) = i !$DIR FORCEINLINE bit_tmp(i) = det_search_key(det_in(1,1,i),N_int) enddo call i8sort(bit_tmp,iorder,Ndet) !DIR$ IVDEP do i=1,Ndet do j=1,N_int det_out(j,1,i) = det_in(j,1,iorder(i)) det_out(j,2,i) = det_in(j,2,iorder(i)) enddo do k=1,N_st coef_out(i,k) = coef_in(iorder(i),k) enddo enddo deallocate(iorder, bit_tmp) end BEGIN_PROVIDER [ double precision, psi_coef_max, (N_states) ] &BEGIN_PROVIDER [ double precision, psi_coef_min, (N_states) ] &BEGIN_PROVIDER [ double precision, abs_psi_coef_max, (N_states) ] &BEGIN_PROVIDER [ double precision, abs_psi_coef_min, (N_states) ] implicit none BEGIN_DOC ! Max and min values of the coefficients END_DOC integer :: i do i=1,N_states psi_coef_min(i) = minval(psi_coef(:,i)) psi_coef_max(i) = maxval(psi_coef(:,i)) abs_psi_coef_min(i) = minval( dabs(psi_coef(:,i)) ) abs_psi_coef_max(i) = maxval( dabs(psi_coef(:,i)) ) call write_double(6,psi_coef_max(i), 'Max coef') call write_double(6,psi_coef_min(i), 'Min coef') call write_double(6,abs_psi_coef_max(i), 'Max abs coef') call write_double(6,abs_psi_coef_min(i), 'Min abs coef') enddo END_PROVIDER !==============================================================================! ! ! ! Read/write routines ! ! ! !==============================================================================! 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) 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 subroutine save_ref_determinant implicit none use bitmasks double precision :: buffer(1,N_states) buffer = 0.d0 buffer(1,1) = 1.d0 call save_wavefunction_general(1,N_states,ref_bitmask,1,buffer) end subroutine save_wavefunction_truncated(thr) implicit none double precision, intent(in) :: thr use bitmasks BEGIN_DOC ! Save the wave function into the |EZFIO| file END_DOC integer :: N_det_save,i N_det_save = N_det do i=1,N_det if (psi_average_norm_contrib_sorted(i) < thr) then N_det_save = i exit endif enddo if (mpi_master) then call save_wavefunction_general(N_det_save,min(N_states,N_det_save),psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) endif end subroutine save_wavefunction implicit none use bitmasks BEGIN_DOC ! Save the wave function into the |EZFIO| file END_DOC ! Trick to avoid re-reading the wave function every time N_det changes read_wf = .False. if (N_det < N_states) then return endif if (mpi_master) then call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) endif end subroutine save_wavefunction_unsorted implicit none use bitmasks BEGIN_DOC ! Save the wave function into the |EZFIO| file END_DOC if (mpi_master) then call save_wavefunction_general(N_det,min(N_states,N_det),psi_det,size(psi_coef,1),psi_coef) endif end subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef) implicit none BEGIN_DOC ! Save the wave function into the |EZFIO| file END_DOC use bitmasks include 'constants.include.F' integer, intent(in) :: ndet,nstates,dim_psicoef integer(bit_kind), intent(in) :: psidet(N_int,2,ndet) double precision, intent(in) :: psicoef(dim_psicoef,nstates) integer*8, allocatable :: psi_det_save(:,:,:) double precision, allocatable :: psi_coef_save(:,:) integer :: i,j,k if (mpi_master) then call ezfio_set_determinants_N_int(N_int) call ezfio_set_determinants_bit_kind(bit_kind) call ezfio_set_determinants_N_det(ndet) call ezfio_set_determinants_n_states(nstates) call ezfio_set_determinants_mo_label(mo_label) allocate (psi_det_save(N_int,2,ndet)) do i=1,ndet do j=1,2 do k=1,N_int psi_det_save(k,j,i) = transfer(psidet(k,j,i),1_8) enddo enddo enddo call ezfio_set_determinants_psi_det(psi_det_save) deallocate (psi_det_save) allocate (psi_coef_save(ndet,nstates)) double precision :: accu_norm do k=1,nstates do i=1,ndet psi_coef_save(i,k) = psicoef(i,k) enddo call normalize(psi_coef_save(1,k),ndet) enddo call ezfio_set_determinants_psi_coef(psi_coef_save) deallocate (psi_coef_save) call write_int(6,ndet,'Saved determinants') endif end subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save) implicit none BEGIN_DOC ! Save the wave function into the |EZFIO| file END_DOC use bitmasks integer, intent(in) :: ndet,nstates integer(bit_kind), intent(in) :: psidet(N_int,2,ndet) double precision, intent(in) :: psicoef(ndet,nstates) integer, intent(in) :: index_det_save(ndet) integer, intent(in) :: ndetsave integer*8, allocatable :: psi_det_save(:,:,:) double precision, allocatable :: psi_coef_save(:,:) integer*8 :: det_8(100) integer(bit_kind) :: det_bk((100*8)/bit_kind) integer :: N_int2 equivalence (det_8, det_bk) integer :: i,k call ezfio_set_determinants_N_int(N_int) call ezfio_set_determinants_bit_kind(bit_kind) call ezfio_set_determinants_N_det(ndetsave) call ezfio_set_determinants_n_states(nstates) call ezfio_set_determinants_mo_label(mo_label) N_int2 = (N_int*bit_kind)/8 allocate (psi_det_save(N_int2,2,ndetsave)) do i=1,ndetsave do k=1,N_int det_bk(k) = psidet(k,1,index_det_save(i)) enddo do k=1,N_int2 psi_det_save(k,1,i) = det_8(k) enddo do k=1,N_int det_bk(k) = psidet(k,2,index_det_save(i)) enddo do k=1,N_int2 psi_det_save(k,2,i) = det_8(k) enddo enddo call ezfio_set_determinants_psi_det(psi_det_save) deallocate (psi_det_save) allocate (psi_coef_save(ndetsave,nstates)) double precision :: accu_norm(nstates) accu_norm = 0.d0 do k=1,nstates do i=1,ndetsave accu_norm(k) = accu_norm(k) + psicoef(index_det_save(i),k) * psicoef(index_det_save(i),k) psi_coef_save(i,k) = psicoef(index_det_save(i),k) enddo enddo do k = 1, nstates accu_norm(k) = 1.d0/dsqrt(accu_norm(k)) enddo do k=1,nstates do i=1,ndetsave psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k) enddo enddo call ezfio_set_determinants_psi_coef(psi_coef_save) call write_int(6,ndet,'Saved determinants') deallocate (psi_coef_save) end logical function detEq(a,b,Nint) use bitmasks implicit none integer, intent(in) :: Nint integer(bit_kind), intent(in) :: a(Nint,2), b(Nint,2) integer :: ni, i detEq = .false. do i=1,2 do ni=1,Nint if(a(ni,i) /= b(ni,i)) return end do end do detEq = .true. end function integer function detCmp(a,b,Nint) use bitmasks implicit none integer, intent(in) :: Nint integer(bit_kind), intent(in) :: a(Nint,2), b(Nint,2) integer :: ni, i detCmp = 0 do i=1,2 do ni=Nint,1,-1 if(a(ni,i) < b(ni,i)) then detCmp = -1 return else if(a(ni,i) > b(ni,i)) then detCmp = 1 return end if end do end do end function subroutine apply_excitation(det, exc, res, ok, Nint) use bitmasks implicit none integer, intent(in) :: Nint integer, intent(in) :: exc(0:2,2,2) integer(bit_kind),intent(in) :: det(Nint, 2) integer(bit_kind),intent(out) :: res(Nint, 2) logical, intent(out) :: ok integer :: h1,p1,h2,p2,s1,s2,degree integer :: ii, pos ok = .false. degree = exc(0,1,1) + exc(0,1,2) ! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) ! INLINE select case(degree) case(2) if (exc(0,1,1) == 2) then h1 = exc(1,1,1) h2 = exc(2,1,1) p1 = exc(1,2,1) p2 = exc(2,2,1) s1 = 1 s2 = 1 else if (exc(0,1,2) == 2) then h1 = exc(1,1,2) h2 = exc(2,1,2) p1 = exc(1,2,2) p2 = exc(2,2,2) s1 = 2 s2 = 2 else h1 = exc(1,1,1) h2 = exc(1,1,2) p1 = exc(1,2,1) p2 = exc(1,2,2) s1 = 1 s2 = 2 endif case(1) if (exc(0,1,1) == 1) then h1 = exc(1,1,1) h2 = 0 p1 = exc(1,2,1) p2 = 0 s1 = 1 s2 = 0 else h1 = exc(1,1,2) h2 = 0 p1 = exc(1,2,2) p2 = 0 s1 = 2 s2 = 0 endif case(0) h1 = 0 p1 = 0 h2 = 0 p2 = 0 s1 = 0 s2 = 0 case default print *, degree print *, "apply ex" ! print *, 1.d0/0.d0 ! For traceback STOP end select ! END INLINE res = det ii = shiftr(h1-1,bit_kind_shift) + 1 pos = h1-1-shiftl(ii-1,bit_kind_shift) if(iand(det(ii, s1), ibset(0_bit_kind, pos)) == 0_8) return res(ii, s1) = ibclr(res(ii, s1), pos) ii = shiftr(p1-1,bit_kind_shift) + 1 pos = p1-1-shiftl(ii-1,bit_kind_shift) if(iand(det(ii, s1),shiftl(1_bit_kind, pos)) /= 0_8) return res(ii, s1) = ibset(res(ii, s1), pos) if(degree == 2) then ii = shiftr(h2-1,bit_kind_shift) + 1 pos = h2-1-shiftl(ii-1,bit_kind_shift) if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) == 0_8) return res(ii, s2) = ibclr(res(ii, s2), pos) ii = shiftr(p2-1,bit_kind_shift) + 1 pos = p2-1-shiftl(ii-1,bit_kind_shift) if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) /= 0_8) return res(ii, s2) = ibset(res(ii, s2), pos) endif ok = .true. end subroutine subroutine apply_particles(det, s1, p1, s2, p2, res, ok, Nint) use bitmasks implicit none integer, intent(in) :: Nint integer, intent(in) :: s1, p1, s2, p2 integer(bit_kind),intent(in) :: det(Nint, 2) integer(bit_kind),intent(out) :: res(Nint, 2) logical, intent(out) :: ok integer :: ii, pos ok = .false. res = det if(p1 /= 0) then ii =shiftr(p1-1,bit_kind_shift) + 1 pos = p1-1-shiftl(ii-1,bit_kind_shift) if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) /= 0_8) return res(ii, s1) = ibset(res(ii, s1), pos) end if ii = shiftr(p2-1,bit_kind_shift) + 1 pos = p2-1-shiftl(ii-1,bit_kind_shift) if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) /= 0_8) return res(ii, s2) = ibset(res(ii, s2), pos) ok = .true. end subroutine subroutine apply_holes(det, s1, h1, s2, h2, res, ok, Nint) use bitmasks implicit none integer, intent(in) :: Nint integer, intent(in) :: s1, h1, s2, h2 integer(bit_kind),intent(in) :: det(Nint, 2) integer(bit_kind),intent(out) :: res(Nint, 2) logical, intent(out) :: ok integer :: ii, pos ok = .false. res = det if(h1 /= 0) then ii = shiftr(h1-1,bit_kind_shift) + 1 pos = h1-1-shiftl(ii-1,bit_kind_shift) if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) == 0_8) return res(ii, s1) = ibclr(res(ii, s1), pos) end if ii = shiftr(h2-1,bit_kind_shift) + 1 pos = h2-1-shiftl(ii-1,bit_kind_shift) if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) == 0_8) return res(ii, s2) = ibclr(res(ii, s2), pos) ok = .true. end subroutine subroutine apply_particle(det, s1, p1, res, ok, Nint) use bitmasks implicit none integer, intent(in) :: Nint integer, intent(in) :: s1, p1 integer(bit_kind),intent(in) :: det(Nint, 2) integer(bit_kind),intent(out) :: res(Nint, 2) logical, intent(out) :: ok integer :: ii, pos ok = .false. res = det ii = shiftr(p1-1,bit_kind_shift) + 1 pos = p1-1-shiftl(ii-1,bit_kind_shift) if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) /= 0_8) return res(ii, s1) = ibset(res(ii, s1), pos) ok = .true. end subroutine subroutine apply_hole(det, s1, h1, res, ok, Nint) use bitmasks implicit none integer, intent(in) :: Nint integer, intent(in) :: s1, h1 integer(bit_kind),intent(in) :: det(Nint, 2) integer(bit_kind),intent(out) :: res(Nint, 2) logical, intent(out) :: ok integer :: ii, pos ok = .false. res = det ii = shiftr(h1-1,bit_kind_shift) + 1 pos = h1-1-shiftl(ii-1,bit_kind_shift) if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) == 0_8) return res(ii, s1) = ibclr(res(ii, s1), pos) ok = .true. end subroutine BEGIN_PROVIDER [ double precision, psi_det_Hii, (N_det) ] implicit none BEGIN_DOC ! $\langle i|h|i \rangle$ for all determinants. END_DOC integer :: i,j double precision, external :: diag_H_mat_elem !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i) do i=1,N_det psi_det_Hii(i) = diag_H_mat_elem(psi_det(1,1,i),N_int) enddo !$OMP END PARALLEL DO END_PROVIDER