mirror of
https://github.com/LCPQ/quantum_package
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216 lines
7.7 KiB
Fortran
216 lines
7.7 KiB
Fortran
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subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)
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use bitmasks
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implicit none
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BEGIN_DOC
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! CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
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!
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! dets_in : bitmasks corresponding to determinants
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!
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! u_in : guess coefficients on the various states. Overwritten
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! on exit
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!
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! dim_in : leftmost dimension of u_in
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!
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! sze : Number of determinants
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!
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! N_st : Number of eigenstates
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!
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! Initial guess vectors are not necessarily orthonormal
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END_DOC
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integer, intent(in) :: dim_in, sze, N_st, Nint
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integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
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double precision, intent(inout) :: u_in(dim_in,N_st)
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double precision, intent(out) :: energies(N_st)
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double precision, intent(in) :: convergence
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ASSERT (N_st > 0)
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ASSERT (sze > 0)
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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integer :: iter
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integer :: i,j,k,l,m
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logical :: converged
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double precision :: overlap(N_st,N_st)
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double precision :: u_dot_v, u_dot_u
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integer :: degree,N_double,index_hf
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double precision :: hij_elec, e_corr_double,e_corr,diag_h_mat_elem,inv_c0
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double precision :: e_corr_double_before,accu,cpu_2,cpu_1
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integer,allocatable :: degree_exc(:), index_double(:)
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integer :: i_ok
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double precision,allocatable :: e_corr_array(:),H_jj_ref(:),H_jj_dressed(:),hij_double(:)
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integer(bit_kind), allocatable :: doubles(:,:,:)
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allocate (doubles(Nint,2,sze),e_corr_array(sze),H_jj_ref(sze),H_jj_dressed(sze),&
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index_double(sze), degree_exc(sze), hij_double(sze))
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call write_time(output_determinants)
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write(output_determinants,'(A)') ''
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write(output_determinants,'(A)') 'CISD SC2'
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write(output_determinants,'(A)') '========'
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(sze,N_st, &
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!$OMP H_jj_ref,Nint,dets_in,u_in) &
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!$OMP PRIVATE(i)
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!$OMP DO SCHEDULE(guided)
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do i=1,sze
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H_jj_ref(i) = diag_h_mat_elem(dets_in(1,1,i),Nint)
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enddo
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!$OMP END DO NOWAIT
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!$OMP END PARALLEL
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N_double = 0
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e_corr = 0.d0
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e_corr_double = 0.d0
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do i = 1, sze
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call get_excitation_degree(ref_bitmask,dets_in(1,1,i),degree,Nint)
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degree_exc(i) = degree+1
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if(degree==0)then
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index_hf=i
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else if (degree == 2)then
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N_double += 1
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index_double(N_double) = i
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doubles(:,:,N_double) = dets_in(:,:,i)
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call i_H_j(ref_bitmask,dets_in(1,1,i),Nint,hij_elec)
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hij_double(N_double) = hij_elec
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e_corr_array(N_double) = u_in(i,1)* hij_elec
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e_corr_double += e_corr_array(N_double)
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e_corr += e_corr_array(N_double)
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else if (degree == 1)then
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call i_H_j(ref_bitmask,dets_in(1,1,i),Nint,hij_elec)
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e_corr += u_in(i,1)* hij_elec
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endif
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enddo
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inv_c0 = 1.d0/u_in(index_hf,1)
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do i = 1, N_double
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e_corr_array(i) = e_corr_array(i) * inv_c0
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enddo
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e_corr = e_corr * inv_c0
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e_corr_double = e_corr_double * inv_c0
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converged = .False.
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e_corr_double_before = e_corr_double
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iter = 0
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do while (.not.converged)
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if (abort_here) then
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exit
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endif
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iter +=1
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,degree,accu) &
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!$OMP SHARED(H_jj_dressed,sze,H_jj_ref,index_hf,N_int,N_double,&
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!$OMP dets_in,doubles,degree_exc,e_corr_array,e_corr_double)
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!$OMP DO SCHEDULE(STATIC)
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do i=1,sze
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H_jj_dressed(i) = H_jj_ref(i)
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if (i==index_hf)cycle
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accu = -e_corr_double
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select case (N_int)
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case (1)
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do j=1,N_double
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degree = &
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popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
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popcnt(xor( dets_in(1,2,i),doubles(1,2,j)))
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if (degree<=ishft(degree_exc(i),1)) then
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accu += e_corr_array(j)
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endif
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enddo
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case (2)
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do j=1,N_double
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degree = &
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popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
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popcnt(xor( dets_in(1,2,i),doubles(1,2,j))) + &
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popcnt(xor( dets_in(2,1,i),doubles(2,1,j))) + &
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popcnt(xor( dets_in(2,2,i),doubles(2,2,j)))
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if (degree<=ishft(degree_exc(i),1)) then
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accu += e_corr_array(j)
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endif
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enddo
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case (3)
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do j=1,N_double
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degree = &
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popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
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popcnt(xor( dets_in(1,2,i),doubles(1,2,j))) + &
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popcnt(xor( dets_in(2,1,i),doubles(2,1,j))) + &
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popcnt(xor( dets_in(2,2,i),doubles(2,2,j))) + &
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popcnt(xor( dets_in(3,1,i),doubles(3,1,j))) + &
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popcnt(xor( dets_in(3,2,i),doubles(3,2,j)))
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if (degree<=ishft(degree_exc(i),1)) then
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accu += e_corr_array(j)
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endif
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enddo
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case default
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do j=1,N_double
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call get_excitation_degree(dets_in(1,1,i),doubles(1,1,j),degree,N_int)
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if (degree<=degree_exc(i)) then
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accu += e_corr_array(j)
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endif
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enddo
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end select
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H_jj_dressed(i) -= accu
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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if(sze<=N_det_max_jacobi)then
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double precision, allocatable :: eigenvectors(:,:), eigenvalues(:),H_matrix_tmp(:,:)
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allocate (H_matrix_tmp(size(H_matrix_all_dets,1),sze),eigenvalues(sze),eigenvectors(size(H_matrix_all_dets,1),sze))
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do j=1,sze
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do i=1,sze
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H_matrix_tmp(i,j) = H_matrix_all_dets(i,j)
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enddo
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enddo
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do i = 1,sze
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H_matrix_tmp(i,i) = H_jj_dressed(i)
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enddo
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call lapack_diag(eigenvalues,eigenvectors, &
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H_matrix_tmp,size(H_matrix_all_dets,1),sze)
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do j=1,min(N_states_diag,sze)
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do i=1,sze
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u_in(i,j) = eigenvectors(i,j)
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enddo
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energies(j) = eigenvalues(j)
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enddo
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deallocate (H_matrix_tmp, eigenvalues, eigenvectors)
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else
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call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_determinants)
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endif
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e_corr_double = 0.d0
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inv_c0 = 1.d0/u_in(index_hf,1)
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do i = 1, N_double
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e_corr_array(i) = u_in(index_double(i),1)*inv_c0 * hij_double(i)
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e_corr_double += e_corr_array(i)
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enddo
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write(output_determinants,'(A,I3)') 'SC2 Iteration ', iter
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write(output_determinants,'(A)') '------------------'
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write(output_determinants,'(A)') ''
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write(output_determinants,'(A)') '===== ================'
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write(output_determinants,'(A)') 'State Energy '
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write(output_determinants,'(A)') '===== ================'
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do i=1,N_st
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write(output_determinants,'(I5,X,F16.10)') i, energies(i)+nuclear_repulsion
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enddo
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write(output_determinants,'(A)') '===== ================'
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write(output_determinants,'(A)') ''
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call write_double(output_determinants,(e_corr_double - e_corr_double_before),&
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'Delta(E_corr)')
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converged = dabs(e_corr_double - e_corr_double_before) < convergence
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converged = converged .or. abort_here
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if (converged) then
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exit
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endif
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e_corr_double_before = e_corr_double
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enddo
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call write_time(output_determinants)
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deallocate (doubles,e_corr_array,H_jj_ref,H_jj_dressed, &
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index_double, degree_exc, hij_double)
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end
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