From 23e3f5c5e88f79e05554a0867b860ed31efb5a56 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 21 May 2015 10:58:55 +0200 Subject: [PATCH] Forgot file --- src/MRCC/davidson.irp.f | 414 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 414 insertions(+) create mode 100644 src/MRCC/davidson.irp.f diff --git a/src/MRCC/davidson.irp.f b/src/MRCC/davidson.irp.f new file mode 100644 index 00000000..52f03ff3 --- /dev/null +++ b/src/MRCC/davidson.irp.f @@ -0,0 +1,414 @@ +subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,istate) + use bitmasks + implicit none + BEGIN_DOC + ! Davidson diagonalization. + ! + ! dets_in : bitmasks corresponding to determinants + ! + ! u_in : guess coefficients on the various states. Overwritten + ! on exit + ! + ! dim_in : leftmost dimension of u_in + ! + ! sze : Number of determinants + ! + ! N_st : Number of eigenstates + ! + ! iunit : Unit number for the I/O + ! + ! Initial guess vectors are not necessarily orthonormal + END_DOC + integer, intent(in) :: dim_in, sze, N_st, Nint, iunit, istate + integer(bit_kind), intent(in) :: dets_in(Nint,2,sze) + double precision, intent(inout) :: u_in(dim_in,N_st) + double precision, intent(out) :: energies(N_st) + double precision, allocatable :: H_jj(:) + + double precision :: diag_h_mat_elem + integer :: i + ASSERT (N_st > 0) + ASSERT (sze > 0) + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + PROVIDE mo_bielec_integrals_in_map + allocate(H_jj(sze)) + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(sze,H_jj,dets_in,Nint,istate,delta_ij) & + !$OMP PRIVATE(i) + !$OMP DO SCHEDULE(guided) + do i=1,sze + H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) + delta_ij(i,i,istate) + enddo + !$OMP END DO + !$OMP END PARALLEL + + call davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit,istate) + deallocate (H_jj) +end + +subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit,istate) + use bitmasks + implicit none + BEGIN_DOC + ! Davidson diagonalization with specific diagonal elements of the H matrix + ! + ! H_jj : specific diagonal H matrix elements to diagonalize de Davidson + ! + ! dets_in : bitmasks corresponding to determinants + ! + ! u_in : guess coefficients on the various states. Overwritten + ! on exit + ! + ! dim_in : leftmost dimension of u_in + ! + ! sze : Number of determinants + ! + ! N_st : Number of eigenstates + ! + ! iunit : Unit for the I/O + ! + ! Initial guess vectors are not necessarily orthonormal + END_DOC + integer, intent(in) :: dim_in, sze, N_st, Nint, istate + integer(bit_kind), intent(in) :: dets_in(Nint,2,sze) + double precision, intent(in) :: H_jj(sze) + integer, intent(in) :: iunit + double precision, intent(inout) :: u_in(dim_in,N_st) + double precision, intent(out) :: energies(N_st) + + integer :: iter + integer :: i,j,k,l,m + logical :: converged + + double precision :: overlap(N_st,N_st) + double precision :: u_dot_v, u_dot_u + + integer, allocatable :: kl_pairs(:,:) + integer :: k_pairs, kl + + integer :: iter2 + double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:) + double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:) + double precision :: diag_h_mat_elem + double precision :: residual_norm(N_st) + character*(16384) :: write_buffer + double precision :: to_print(2,N_st) + double precision :: cpu, wall + + PROVIDE det_connections + + call write_time(iunit) + call wall_time(wall) + call cpu_time(cpu) + write(iunit,'(A)') '' + write(iunit,'(A)') 'Davidson Diagonalization' + write(iunit,'(A)') '------------------------' + write(iunit,'(A)') '' + call write_int(iunit,N_st,'Number of states') + call write_int(iunit,sze,'Number of determinants') + write(iunit,'(A)') '' + write_buffer = '===== ' + do i=1,N_st + write_buffer = trim(write_buffer)//' ================ ================' + enddo + write(iunit,'(A)') trim(write_buffer) + write_buffer = ' Iter' + do i=1,N_st + write_buffer = trim(write_buffer)//' Energy Residual' + enddo + write(iunit,'(A)') trim(write_buffer) + write_buffer = '===== ' + do i=1,N_st + write_buffer = trim(write_buffer)//' ================ ================' + enddo + write(iunit,'(A)') trim(write_buffer) + + allocate( & + kl_pairs(2,N_st*(N_st+1)/2), & + W(sze,N_st,davidson_sze_max), & + U(sze,N_st,davidson_sze_max), & + R(sze,N_st), & + h(N_st,davidson_sze_max,N_st,davidson_sze_max), & + y(N_st,davidson_sze_max,N_st,davidson_sze_max), & + lambda(N_st*davidson_sze_max)) + + ASSERT (N_st > 0) + ASSERT (sze > 0) + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + + ! Initialization + ! ============== + + k_pairs=0 + do l=1,N_st + do k=1,l + k_pairs+=1 + kl_pairs(1,k_pairs) = k + kl_pairs(2,k_pairs) = l + enddo + enddo + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(U,sze,N_st,overlap,kl_pairs,k_pairs, & + !$OMP Nint,dets_in,u_in) & + !$OMP PRIVATE(k,l,kl,i) + + + ! Orthonormalize initial guess + ! ============================ + + !$OMP DO + do kl=1,k_pairs + k = kl_pairs(1,kl) + l = kl_pairs(2,kl) + if (k/=l) then + overlap(k,l) = u_dot_v(U_in(1,k),U_in(1,l),sze) + overlap(l,k) = overlap(k,l) + else + overlap(k,k) = u_dot_u(U_in(1,k),sze) + endif + enddo + !$OMP END DO + !$OMP END PARALLEL + + call ortho_lowdin(overlap,size(overlap,1),N_st,U_in,size(U_in,1),sze) + + ! Davidson iterations + ! =================== + + converged = .False. + + do while (.not.converged) + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(k,i) SHARED(U,u_in,sze,N_st) + do k=1,N_st + !$OMP DO + do i=1,sze + U(i,k,1) = u_in(i,k) + enddo + !$OMP END DO + enddo + !$OMP END PARALLEL + + do iter=1,davidson_sze_max-1 + + ! Compute W_k = H |u_k> + ! ---------------------- + + do k=1,N_st + call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint,istate) + enddo + + ! Compute h_kl = = + ! ------------------------------------------- + + do l=1,N_st + do k=1,N_st + do iter2=1,iter-1 + h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze) + h(k,iter,l,iter2) = h(k,iter2,l,iter) + enddo + enddo + do k=1,l + h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze) + h(l,iter,k,iter) = h(k,iter,l,iter) + enddo + enddo + + !DEBUG H MATRIX + !do i=1,iter + ! print '(10(x,F16.10))', h(1,i,1,1:i) + !enddo + !print *, '' + !END + + ! Diagonalize h + ! ------------- + call lapack_diag(lambda,y,h,N_st*davidson_sze_max,N_st*iter) + + ! Express eigenvectors of h in the determinant basis + ! -------------------------------------------------- + + do k=1,N_st + do i=1,sze + U(i,k,iter+1) = 0.d0 + W(i,k,iter+1) = 0.d0 + do l=1,N_st + do iter2=1,iter + U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1) + W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1) + enddo + enddo + enddo + enddo + + ! Compute residual vector + ! ----------------------- + + do k=1,N_st + do i=1,sze + R(i,k) = lambda(k) * U(i,k,iter+1) - W(i,k,iter+1) + enddo + residual_norm(k) = u_dot_u(R(1,k),sze) + to_print(1,k) = lambda(k) + nuclear_repulsion + to_print(2,k) = residual_norm(k) + enddo + + write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))'), iter, to_print(:,1:N_st) + call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged) + if (converged) then + exit + endif + + + ! Davidson step + ! ------------- + + do k=1,N_st + do i=1,sze + U(i,k,iter+1) = -1.d0/max(H_jj(i) - lambda(k),1.d-2) * R(i,k) + enddo + enddo + + ! Gram-Schmidt + ! ------------ + + double precision :: c + do k=1,N_st + do iter2=1,iter + do l=1,N_st + c = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze) + do i=1,sze + U(i,k,iter+1) -= c * U(i,l,iter2) + enddo + enddo + enddo + do l=1,k-1 + c = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze) + do i=1,sze + U(i,k,iter+1) -= c * U(i,l,iter+1) + enddo + enddo + call normalize( U(1,k,iter+1), sze ) + enddo + + !DEBUG : CHECK OVERLAP + !print *, '===' + !do k=1,iter+1 + ! do l=1,k + ! c = u_dot_v(U(1,1,k),U(1,1,l),sze) + ! print *, k,l, c + ! enddo + !enddo + !print *, '===' + !pause + !END DEBUG + + + enddo + + if (.not.converged) then + iter = davidson_sze_max-1 + endif + + ! Re-contract to u_in + ! ----------- + + do k=1,N_st + energies(k) = lambda(k) + do i=1,sze + u_in(i,k) = 0.d0 + do iter2=1,iter + do l=1,N_st + u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1) + enddo + enddo + enddo + enddo + + enddo + + write_buffer = '===== ' + do i=1,N_st + write_buffer = trim(write_buffer)//' ================ ================' + enddo + write(iunit,'(A)') trim(write_buffer) + write(iunit,'(A)') '' + call write_time(iunit) + + deallocate ( & + kl_pairs, & + W, & + U, & + R, & + h, & + y, & + lambda & + ) + abort_here = abort_all +end + +subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate) + 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,Nint,istate + double precision, intent(out) :: v_0(n) + 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(:) + double precision :: hij + double precision, allocatable :: vt(:) + integer :: i,j,k,l, jj + integer :: i0, j0 + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + ASSERT (n>0) + PROVIDE ref_bitmask_energy delta_ij + integer, parameter :: block_size = 157 + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(i,hij,j,k,idx,jj,vt) & + !$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij) + !$OMP DO SCHEDULE(static) + do i=1,n + v_0(i) = H_jj(i) * u_0(i) + enddo + !$OMP END DO + allocate(idx(0:n), vt(n)) + Vt = 0.d0 + !$OMP DO SCHEDULE(guided) + do i=1,n + idx(0) = i + call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx) + do jj=1,idx(0) + j = idx(jj) + if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then + call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij) + hij = hij + delta_ij(j,i,istate) + vt (i) = vt (i) + hij*u_0(j) + vt (j) = vt (j) + hij*u_0(i) + endif + enddo + enddo + !$OMP END DO + !$OMP CRITICAL + do i=1,n + v_0(i) = v_0(i) + vt(i) + enddo + !$OMP END CRITICAL + deallocate(idx,vt) + !$OMP END PARALLEL +end + +