mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 03:53:29 +01:00
Merge branch 'dev' of https://github.com/AbdAmmar/qp2 into dev
This commit is contained in:
Abdallah Ammar
commit
445ad0221f
@ -1 +1,2 @@
|
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davidson_undressed
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determinants
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davidson_keywords
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@ -34,7 +34,7 @@ subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N
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|
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character*(16384) :: write_buffer
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character*(16384) :: write_buffer
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integer :: iter, N_st_diag
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integer :: iter, N_st_diag
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integer :: i, j, k, m
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integer :: i, j, k, l, m
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integer :: iter2, itertot
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integer :: iter2, itertot
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logical :: disk_based
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logical :: disk_based
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integer :: shift, shift2, itermax
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integer :: shift, shift2, itermax
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@ -49,8 +49,8 @@ subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N
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double precision, allocatable :: y(:,:), h(:,:), lambda(:)
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double precision, allocatable :: y(:,:), h(:,:), lambda(:)
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double precision, allocatable :: residual_norm(:)
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double precision, allocatable :: residual_norm(:)
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integer :: i_omax
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double precision :: lambda_tmp
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double precision :: lambda_tmp
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integer, allocatable :: i_omax(:)
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double precision, allocatable :: U_tmp(:), overlap(:)
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double precision, allocatable :: U_tmp(:), overlap(:)
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double precision, allocatable :: W(:,:)
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double precision, allocatable :: W(:,:)
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@ -171,7 +171,8 @@ subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N
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h(N_st_diag*itermax,N_st_diag*itermax), &
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h(N_st_diag*itermax,N_st_diag*itermax), &
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y(N_st_diag*itermax,N_st_diag*itermax), &
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y(N_st_diag*itermax,N_st_diag*itermax), &
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lambda(N_st_diag*itermax), &
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lambda(N_st_diag*itermax), &
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residual_norm(N_st_diag) &
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residual_norm(N_st_diag), &
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i_omax(N_st) &
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)
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)
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U = 0.d0
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U = 0.d0
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@ -304,12 +305,16 @@ subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N
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!
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!
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|
! TODO
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! state_following is more efficient
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|
do l = 1, N_st
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|
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allocate( overlap(N_st_diag) )
|
allocate( overlap(N_st_diag) )
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|
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do k = 1, N_st_diag
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do k = 1, N_st_diag
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overlap(k) = 0.d0
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overlap(k) = 0.d0
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do i = 1, sze
|
do i = 1, sze
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overlap(k) = overlap(k) + U(i,shift2+k) * u_in(i,1)
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overlap(k) = overlap(k) + U(i,shift2+k) * u_in(i,l)
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enddo
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enddo
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overlap(k) = dabs(overlap(k))
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overlap(k) = dabs(overlap(k))
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!print *, ' overlap =', k, overlap(k)
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!print *, ' overlap =', k, overlap(k)
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@ -318,17 +323,25 @@ subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N
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lambda_tmp = 0.d0
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lambda_tmp = 0.d0
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do k = 1, N_st_diag
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do k = 1, N_st_diag
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if(overlap(k) .gt. lambda_tmp) then
|
if(overlap(k) .gt. lambda_tmp) then
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i_omax = k
|
i_omax(l) = k
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lambda_tmp = overlap(k)
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lambda_tmp = overlap(k)
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endif
|
endif
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enddo
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enddo
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deallocate(overlap)
|
deallocate(overlap)
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if( lambda_tmp .lt. 0.8d0) then
|
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print *, ' very small overlap..'
|
if(lambda_tmp .lt. 0.7d0) then
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print*, ' max overlap = ', lambda_tmp, i_omax
|
print *, ' very small overlap ...', l, i_omax(l)
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|
print *, ' max overlap = ', lambda_tmp
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stop
|
stop
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endif
|
endif
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|
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|
if(i_omax(l) .ne. l) then
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|
print *, ' !!! WARNONG !!!'
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|
print *, ' index of state', l, i_omax(l)
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|
endif
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|
enddo
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! lambda_tmp = lambda(1)
|
! lambda_tmp = lambda(1)
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! lambda(1) = lambda(i_omax)
|
! lambda(1) = lambda(i_omax)
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! lambda(i_omax) = lambda_tmp
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! lambda(i_omax) = lambda_tmp
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@ -375,16 +388,17 @@ subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N
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do i = 1, sze
|
do i = 1, sze
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U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k)) / max(H_jj(i)-lambda(k), 1.d-2)
|
U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k)) / max(H_jj(i)-lambda(k), 1.d-2)
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enddo
|
enddo
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!if(k <= N_st) then
|
if(k <= N_st) then
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! residual_norm(k) = u_dot_u(U(1,shift2+k), sze)
|
l = k
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! to_print(1,k) = lambda(k)
|
residual_norm(k) = u_dot_u(U(1,shift2+l), sze)
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! to_print(2,k) = residual_norm(k)
|
to_print(1,k) = lambda(l)
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!endif
|
to_print(2,k) = residual_norm(l)
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|
endif
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enddo
|
enddo
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!$OMP END PARALLEL DO
|
!$OMP END PARALLEL DO
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residual_norm(1) = u_dot_u(U(1,shift2+i_omax), sze)
|
!residual_norm(1) = u_dot_u(U(1,shift2+1), sze)
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to_print(1,1) = lambda(i_omax)
|
!to_print(1,1) = lambda(1)
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to_print(2,1) = residual_norm(1)
|
!to_print(2,1) = residual_norm(1)
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|
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|
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if( (itertot > 1) .and. (iter == 1) ) then
|
if( (itertot > 1) .and. (iter == 1) ) then
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@ -469,7 +483,7 @@ subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N
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call write_time(6)
|
call write_time(6)
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|
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deallocate(W)
|
deallocate(W)
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deallocate(U, h, y, lambda, residual_norm)
|
deallocate(U, h, y, lambda, residual_norm, i_omax)
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|
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FREE nthreads_davidson
|
FREE nthreads_davidson
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@ -477,132 +491,3 @@ end subroutine davidson_general_ext_rout_nonsym_b1space
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|
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! ---
|
! ---
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subroutine diag_nonsym_right(n, A, A_ldim, V, V_ldim, energy, E_ldim)
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implicit none
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integer, intent(in) :: n, A_ldim, V_ldim, E_ldim
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double precision, intent(in) :: A(A_ldim,n)
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double precision, intent(out) :: energy(E_ldim), V(V_ldim,n)
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character*1 :: JOBVL, JOBVR, BALANC, SENSE
|
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integer :: i, j
|
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integer :: ILO, IHI, lda, ldvl, ldvr, LWORK, INFO
|
|
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double precision :: ABNRM
|
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integer, allocatable :: iorder(:), IWORK(:)
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double precision, allocatable :: WORK(:), SCALE_array(:), RCONDE(:), RCONDV(:)
|
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double precision, allocatable :: Atmp(:,:), WR(:), WI(:), VL(:,:), VR(:,:), Vtmp(:)
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double precision, allocatable :: energy_loc(:), V_loc(:,:)
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|
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allocate( Atmp(n,n), WR(n), WI(n), VL(1,1), VR(n,n) )
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do i = 1, n
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do j = 1, n
|
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Atmp(j,i) = A(j,i)
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enddo
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enddo
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|
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JOBVL = "N" ! computes the left eigenvectors
|
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JOBVR = "V" ! computes the right eigenvectors
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BALANC = "B" ! Diagonal scaling and Permutation for optimization
|
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SENSE = "V" ! Determines which reciprocal condition numbers are computed
|
|
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lda = n
|
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ldvr = n
|
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ldvl = 1
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|
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allocate( WORK(1), SCALE_array(n), RCONDE(n), RCONDV(n), IWORK(2*n-2) )
|
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|
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LWORK = -1 ! to ask for the optimal size of WORK
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call dgeevx( BALANC, JOBVL, JOBVR, SENSE & ! CHARACTERS
|
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, n, Atmp, lda & ! MATRIX TO DIAGONALIZE
|
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, WR, WI & ! REAL AND IMAGINARY PART OF EIGENVALUES
|
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, VL, ldvl, VR, ldvr & ! LEFT AND RIGHT EIGENVECTORS
|
|
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, ILO, IHI, SCALE_array, ABNRM, RCONDE, RCONDV & ! OUTPUTS OF OPTIMIZATION
|
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, WORK, LWORK, IWORK, INFO )
|
|
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|
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if(INFO .ne. 0) then
|
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print*, 'dgeevx failed !!', INFO
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stop
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endif
|
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|
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LWORK = max(int(work(1)), 1) ! this is the optimal size of WORK
|
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deallocate(WORK)
|
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allocate(WORK(LWORK))
|
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call dgeevx( BALANC, JOBVL, JOBVR, SENSE &
|
|
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, n, Atmp, lda &
|
|
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, WR, WI &
|
|
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, VL, ldvl, VR, ldvr &
|
|
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, ILO, IHI, SCALE_array, ABNRM, RCONDE, RCONDV &
|
|
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, WORK, LWORK, IWORK, INFO )
|
|
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if(INFO .ne. 0) then
|
|
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print*, 'dgeevx failed !!', INFO
|
|
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stop
|
|
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endif
|
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|
|
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deallocate( WORK, SCALE_array, RCONDE, RCONDV, IWORK )
|
|
||||||
deallocate( VL, Atmp )
|
|
||||||
|
|
||||||
|
|
||||||
allocate( energy_loc(n), V_loc(n,n) )
|
|
||||||
energy_loc = 0.d0
|
|
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V_loc = 0.d0
|
|
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|
|
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i = 1
|
|
||||||
do while(i .le. n)
|
|
||||||
|
|
||||||
! print*, i, WR(i), WI(i)
|
|
||||||
|
|
||||||
if( dabs(WI(i)) .gt. 1e-7 ) then
|
|
||||||
|
|
||||||
print*, ' Found an imaginary component to eigenvalue'
|
|
||||||
print*, ' Re(i) + Im(i)', i, WR(i), WI(i)
|
|
||||||
|
|
||||||
energy_loc(i) = WR(i)
|
|
||||||
do j = 1, n
|
|
||||||
V_loc(j,i) = WR(i) * VR(j,i) - WI(i) * VR(j,i+1)
|
|
||||||
enddo
|
|
||||||
energy_loc(i+1) = WI(i)
|
|
||||||
do j = 1, n
|
|
||||||
V_loc(j,i+1) = WR(i) * VR(j,i+1) + WI(i) * VR(j,i)
|
|
||||||
enddo
|
|
||||||
i = i + 2
|
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
energy_loc(i) = WR(i)
|
|
||||||
do j = 1, n
|
|
||||||
V_loc(j,i) = VR(j,i)
|
|
||||||
enddo
|
|
||||||
i = i + 1
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
enddo
|
|
||||||
|
|
||||||
deallocate(WR, WI, VR)
|
|
||||||
|
|
||||||
|
|
||||||
! ordering
|
|
||||||
! do j = 1, n
|
|
||||||
! write(444, '(100(1X, F16.10))') (V_loc(j,i), i=1,5)
|
|
||||||
! enddo
|
|
||||||
allocate( iorder(n) )
|
|
||||||
do i = 1, n
|
|
||||||
iorder(i) = i
|
|
||||||
enddo
|
|
||||||
call dsort(energy_loc, iorder, n)
|
|
||||||
do i = 1, n
|
|
||||||
energy(i) = energy_loc(i)
|
|
||||||
do j = 1, n
|
|
||||||
V(j,i) = V_loc(j,iorder(i))
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
deallocate(iorder)
|
|
||||||
! do j = 1, n
|
|
||||||
! write(445, '(100(1X, F16.10))') (V_loc(j,i), i=1,5)
|
|
||||||
! enddo
|
|
||||||
deallocate(V_loc, energy_loc)
|
|
||||||
|
|
||||||
end subroutine diag_nonsym_right
|
|
||||||
|
|
||||||
! ---
|
|
||||||
|
|
||||||
|
|||||||
@ -1,69 +1,15 @@
|
|||||||
[threshold_davidson]
|
|
||||||
type: Threshold
|
|
||||||
doc: Thresholds of Davidson's algorithm if threshold_davidson_from_pt2 is false.
|
|
||||||
interface: ezfio,provider,ocaml
|
|
||||||
default: 1.e-10
|
|
||||||
|
|
||||||
[threshold_nonsym_davidson]
|
|
||||||
type: Threshold
|
|
||||||
doc: Thresholds of non-symetric Davidson's algorithm
|
|
||||||
interface: ezfio,provider,ocaml
|
|
||||||
default: 1.e-5
|
|
||||||
|
|
||||||
[threshold_davidson_from_pt2]
|
|
||||||
type: logical
|
|
||||||
doc: Thresholds of Davidson's algorithm is set to E(rPT2)*threshold_davidson_from_pt2
|
|
||||||
interface: ezfio,provider,ocaml
|
|
||||||
default: false
|
|
||||||
|
|
||||||
[n_states_diag]
|
|
||||||
type: States_number
|
|
||||||
doc: Controls the number of states to consider during the Davdison diagonalization. The number of states is n_states * n_states_diag
|
|
||||||
default: 4
|
|
||||||
interface: ezfio,ocaml
|
|
||||||
|
|
||||||
[davidson_sze_max]
|
|
||||||
type: Strictly_positive_int
|
|
||||||
doc: Number of micro-iterations before re-contracting
|
|
||||||
default: 15
|
|
||||||
interface: ezfio,provider,ocaml
|
|
||||||
|
|
||||||
[state_following]
|
|
||||||
type: logical
|
|
||||||
doc: If |true|, the states are re-ordered to match the input states
|
|
||||||
default: False
|
|
||||||
interface: ezfio,provider,ocaml
|
|
||||||
|
|
||||||
[disk_based_davidson]
|
|
||||||
type: logical
|
|
||||||
doc: If |true|, a memory-mapped file may be used to store the W and S2 vectors if not enough RAM is available
|
|
||||||
default: True
|
|
||||||
interface: ezfio,provider,ocaml
|
|
||||||
|
|
||||||
[csf_based]
|
[csf_based]
|
||||||
type: logical
|
type: logical
|
||||||
doc: If |true|, use the CSF-based algorithm
|
doc: If |true|, use the CSF-based algorithm
|
||||||
default: False
|
default: False
|
||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
|
|
||||||
[distributed_davidson]
|
|
||||||
type: logical
|
|
||||||
doc: If |true|, use the distributed algorithm
|
|
||||||
default: True
|
|
||||||
interface: ezfio,provider,ocaml
|
|
||||||
|
|
||||||
[only_expected_s2]
|
[only_expected_s2]
|
||||||
type: logical
|
type: logical
|
||||||
doc: If |true|, use filter out all vectors with bad |S^2| values
|
doc: If |true|, use filter out all vectors with bad |S^2| values
|
||||||
default: True
|
default: True
|
||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
|
|
||||||
[n_det_max_full]
|
|
||||||
type: Det_number_max
|
|
||||||
doc: Maximum number of determinants where |H| is fully diagonalized
|
|
||||||
interface: ezfio,provider,ocaml
|
|
||||||
default: 1000
|
|
||||||
|
|
||||||
[without_diagonal]
|
[without_diagonal]
|
||||||
type: logical
|
type: logical
|
||||||
doc: If |true|, don't use denominator
|
doc: If |true|, don't use denominator
|
||||||
|
|||||||
@ -1 +1,2 @@
|
|||||||
csf
|
csf
|
||||||
|
davidson_keywords
|
||||||
|
|||||||
@ -546,19 +546,19 @@ end
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, nthreads_davidson ]
|
!BEGIN_PROVIDER [ integer, nthreads_davidson ]
|
||||||
implicit none
|
! implicit none
|
||||||
BEGIN_DOC
|
! BEGIN_DOC
|
||||||
! Number of threads for Davidson
|
! ! Number of threads for Davidson
|
||||||
END_DOC
|
! END_DOC
|
||||||
nthreads_davidson = nproc
|
! nthreads_davidson = nproc
|
||||||
character*(32) :: env
|
! character*(32) :: env
|
||||||
call getenv('QP_NTHREADS_DAVIDSON',env)
|
! call getenv('QP_NTHREADS_DAVIDSON',env)
|
||||||
if (trim(env) /= '') then
|
! if (trim(env) /= '') then
|
||||||
read(env,*) nthreads_davidson
|
! read(env,*) nthreads_davidson
|
||||||
call write_int(6,nthreads_davidson,'Target number of threads for <Psi|H|Psi>')
|
! call write_int(6,nthreads_davidson,'Target number of threads for <Psi|H|Psi>')
|
||||||
endif
|
! endif
|
||||||
END_PROVIDER
|
!END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
|
integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
|
||||||
|
|||||||
@ -14,14 +14,14 @@ BEGIN_PROVIDER [ character*(64), diag_algorithm ]
|
|||||||
endif
|
endif
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, threshold_davidson_pt2 ]
|
!BEGIN_PROVIDER [ double precision, threshold_davidson_pt2 ]
|
||||||
implicit none
|
! implicit none
|
||||||
BEGIN_DOC
|
! BEGIN_DOC
|
||||||
! Threshold of Davidson's algorithm, using PT2 as a guide
|
! ! Threshold of Davidson's algorithm, using PT2 as a guide
|
||||||
END_DOC
|
! END_DOC
|
||||||
threshold_davidson_pt2 = threshold_davidson
|
! threshold_davidson_pt2 = threshold_davidson
|
||||||
|
!
|
||||||
END_PROVIDER
|
!END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -66,7 +66,7 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
|
|||||||
double precision, allocatable :: H_jj(:)
|
double precision, allocatable :: H_jj(:)
|
||||||
|
|
||||||
double precision, external :: diag_H_mat_elem, diag_S_mat_elem
|
double precision, external :: diag_H_mat_elem, diag_S_mat_elem
|
||||||
integer :: i,k
|
integer :: i,k,l
|
||||||
ASSERT (N_st > 0)
|
ASSERT (N_st > 0)
|
||||||
ASSERT (sze > 0)
|
ASSERT (sze > 0)
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
@ -87,9 +87,14 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
|
|||||||
|
|
||||||
if (dressing_state > 0) then
|
if (dressing_state > 0) then
|
||||||
do k = 1, N_st
|
do k = 1, N_st
|
||||||
|
|
||||||
do i = 1, sze
|
do i = 1, sze
|
||||||
H_jj(i) += u_in(i,k) * dressing_column_h(i,k)
|
H_jj(i) += u_in(i,k) * dressing_column_h(i,k)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
!l = dressed_column_idx(k)
|
||||||
|
!H_jj(l) += u_in(l,k) * dressing_column_h(l,k)
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
|||||||
541
src/davidson/diagonalization_nonsym_h_dressed.irp.f
Normal file
541
src/davidson/diagonalization_nonsym_h_dressed.irp.f
Normal file
@ -0,0 +1,541 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine davidson_diag_nonsym_h(dets_in, u_in, dim_in, energies, sze, N_st, N_st_diag, Nint, dressing_state, converged)
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! non-sym 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
|
||||||
|
!
|
||||||
|
! Initial guess vectors are not necessarily orthonormal
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
use bitmasks
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint
|
||||||
|
integer, intent(in) :: dressing_state
|
||||||
|
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
||||||
|
logical, intent(out) :: converged
|
||||||
|
double precision, intent(out) :: energies(N_st_diag)
|
||||||
|
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
|
||||||
|
|
||||||
|
integer :: i, k, l
|
||||||
|
double precision :: f
|
||||||
|
double precision, allocatable :: H_jj(:)
|
||||||
|
|
||||||
|
double precision, external :: diag_H_mat_elem
|
||||||
|
|
||||||
|
ASSERT (N_st > 0)
|
||||||
|
ASSERT (sze > 0)
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
ASSERT (Nint == N_int)
|
||||||
|
PROVIDE mo_two_e_integrals_in_map
|
||||||
|
|
||||||
|
allocate(H_jj(sze))
|
||||||
|
|
||||||
|
H_jj(1) = diag_H_mat_elem(dets_in(1,1,1), Nint)
|
||||||
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
|
!$OMP SHARED(sze, H_jj, dets_in, Nint) &
|
||||||
|
!$OMP PRIVATE(i)
|
||||||
|
!$OMP DO SCHEDULE(static)
|
||||||
|
do i = 2, sze
|
||||||
|
H_jj(i) = diag_H_mat_elem(dets_in(1,1,i), Nint)
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
if(dressing_state > 0) then
|
||||||
|
do k = 1, N_st
|
||||||
|
do l = 1, N_st
|
||||||
|
f = overlap_states_inv(k,l)
|
||||||
|
|
||||||
|
!do i = 1, N_det
|
||||||
|
! H_jj(i) += f * dressing_delta(i,k) * psi_coef(i,l)
|
||||||
|
do i = 1, dim_in
|
||||||
|
H_jj(i) += f * dressing_delta(i,k) * u_in(i,l)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
|
||||||
|
call davidson_diag_nonsym_hjj(dets_in, u_in, H_jj, energies, dim_in, sze, N_st, N_st_diag, Nint, dressing_state, converged)
|
||||||
|
|
||||||
|
deallocate(H_jj)
|
||||||
|
|
||||||
|
end subroutine davidson_diag_nonsym_h
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine davidson_diag_nonsym_hjj(dets_in, u_in, H_jj, energies, dim_in, sze, N_st, N_st_diag_in, Nint, dressing_state, converged)
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! non-sym 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
|
||||||
|
!
|
||||||
|
! N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze
|
||||||
|
!
|
||||||
|
! Initial guess vectors are not necessarily orthonormal
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
include 'constants.include.F'
|
||||||
|
|
||||||
|
use bitmasks
|
||||||
|
use mmap_module
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer, intent(in) :: dim_in, sze, N_st, N_st_diag_in, Nint
|
||||||
|
integer, intent(in) :: dressing_state
|
||||||
|
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
||||||
|
double precision, intent(in) :: H_jj(sze)
|
||||||
|
double precision, intent(out) :: energies(N_st_diag_in)
|
||||||
|
logical, intent(inout) :: converged
|
||||||
|
double precision, intent(inout) :: u_in(dim_in,N_st_diag_in)
|
||||||
|
|
||||||
|
logical :: disk_based
|
||||||
|
character*(16384) :: write_buffer
|
||||||
|
integer :: i, j, k, l, m
|
||||||
|
integer :: iter, N_st_diag, itertot, shift, shift2, itermax, istate
|
||||||
|
integer :: nproc_target
|
||||||
|
integer :: order(N_st_diag_in)
|
||||||
|
integer :: maxab
|
||||||
|
double precision :: rss
|
||||||
|
double precision :: cmax
|
||||||
|
double precision :: to_print(2,N_st)
|
||||||
|
double precision :: r1, r2
|
||||||
|
double precision :: f
|
||||||
|
double precision, allocatable :: y(:,:), h(:,:), lambda(:)
|
||||||
|
double precision, allocatable :: s_tmp(:,:), u_tmp(:,:)
|
||||||
|
double precision, allocatable :: residual_norm(:)
|
||||||
|
double precision, allocatable :: U(:,:), overlap(:,:)
|
||||||
|
double precision, pointer :: W(:,:)
|
||||||
|
|
||||||
|
double precision, external :: u_dot_u
|
||||||
|
|
||||||
|
|
||||||
|
N_st_diag = N_st_diag_in
|
||||||
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda
|
||||||
|
if(N_st_diag*3 > sze) then
|
||||||
|
print *, 'error in Davidson :'
|
||||||
|
print *, 'Increase n_det_max_full to ', N_st_diag*3
|
||||||
|
stop -1
|
||||||
|
endif
|
||||||
|
|
||||||
|
itermax = max(2, min(davidson_sze_max, sze/N_st_diag)) + 1
|
||||||
|
itertot = 0
|
||||||
|
|
||||||
|
if(state_following) then
|
||||||
|
allocate(overlap(N_st_diag*itermax, N_st_diag*itermax))
|
||||||
|
else
|
||||||
|
allocate(overlap(1,1)) ! avoid 'if' for deallocate
|
||||||
|
endif
|
||||||
|
overlap = 0.d0
|
||||||
|
|
||||||
|
PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse threshold_davidson_pt2 threshold_davidson_from_pt2
|
||||||
|
PROVIDE threshold_nonsym_davidson
|
||||||
|
|
||||||
|
call write_time(6)
|
||||||
|
write(6,'(A)') ''
|
||||||
|
write(6,'(A)') 'Davidson Diagonalization'
|
||||||
|
write(6,'(A)') '------------------------'
|
||||||
|
write(6,'(A)') ''
|
||||||
|
|
||||||
|
! Find max number of cores to fit in memory
|
||||||
|
! -----------------------------------------
|
||||||
|
|
||||||
|
nproc_target = nproc
|
||||||
|
maxab = max(N_det_alpha_unique, N_det_beta_unique) + 1
|
||||||
|
|
||||||
|
m=1
|
||||||
|
disk_based = .False.
|
||||||
|
call resident_memory(rss)
|
||||||
|
do
|
||||||
|
r1 = 8.d0 * &! bytes
|
||||||
|
( dble(sze)*(N_st_diag*itermax) &! U
|
||||||
|
+ 1.0d0*dble(sze*m)*(N_st_diag*itermax) &! W
|
||||||
|
+ 3.0d0*(N_st_diag*itermax)**2 &! h,y,s_tmp
|
||||||
|
+ 1.d0*(N_st_diag*itermax) &! lambda
|
||||||
|
+ 1.d0*(N_st_diag) &! residual_norm
|
||||||
|
! In H_u_0_nstates_zmq
|
||||||
|
+ 2.d0*(N_st_diag*N_det) &! u_t, v_t, on collector
|
||||||
|
+ 2.d0*(N_st_diag*N_det) &! u_t, v_t, on slave
|
||||||
|
+ 0.5d0*maxab &! idx0 in H_u_0_nstates_openmp_work_*
|
||||||
|
+ nproc_target * &! In OMP section
|
||||||
|
( 1.d0*(N_int*maxab) &! buffer
|
||||||
|
+ 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx
|
||||||
|
) / 1024.d0**3
|
||||||
|
|
||||||
|
if(nproc_target == 0) then
|
||||||
|
call check_mem(r1, irp_here)
|
||||||
|
nproc_target = 1
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
|
||||||
|
if(r1+rss < qp_max_mem) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
|
||||||
|
if(itermax > 4) then
|
||||||
|
itermax = itermax - 1
|
||||||
|
else if(m==1 .and. disk_based_davidson) then
|
||||||
|
m = 0
|
||||||
|
disk_based = .True.
|
||||||
|
itermax = 6
|
||||||
|
else
|
||||||
|
nproc_target = nproc_target - 1
|
||||||
|
endif
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
nthreads_davidson = nproc_target
|
||||||
|
TOUCH nthreads_davidson
|
||||||
|
|
||||||
|
call write_int(6, N_st, 'Number of states')
|
||||||
|
call write_int(6, N_st_diag, 'Number of states in diagonalization')
|
||||||
|
call write_int(6, sze, 'Number of determinants')
|
||||||
|
call write_int(6, nproc_target, 'Number of threads for diagonalization')
|
||||||
|
call write_double(6, r1, 'Memory(Gb)')
|
||||||
|
if(disk_based) then
|
||||||
|
print *, 'Using swap space to reduce RAM'
|
||||||
|
endif
|
||||||
|
|
||||||
|
!---------------
|
||||||
|
|
||||||
|
write(6,'(A)') ''
|
||||||
|
write_buffer = '====='
|
||||||
|
do i = 1, N_st
|
||||||
|
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||||
|
enddo
|
||||||
|
write(6, '(A)') write_buffer(1:6+41*N_st)
|
||||||
|
write_buffer = 'Iter'
|
||||||
|
do i = 1, N_st
|
||||||
|
write_buffer = trim(write_buffer)//' Energy Residual '
|
||||||
|
enddo
|
||||||
|
write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||||
|
write_buffer = '====='
|
||||||
|
do i = 1, N_st
|
||||||
|
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||||
|
enddo
|
||||||
|
write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||||
|
|
||||||
|
|
||||||
|
if(disk_based) then
|
||||||
|
! Create memory-mapped files for W and S
|
||||||
|
type(c_ptr) :: ptr_w, ptr_s
|
||||||
|
integer :: fd_s, fd_w
|
||||||
|
call mmap(trim(ezfio_work_dir)//'davidson_w', (/int(sze,8),int(N_st_diag*itermax,8)/),&
|
||||||
|
8, fd_w, .False., ptr_w)
|
||||||
|
call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/))
|
||||||
|
else
|
||||||
|
allocate(W(sze,N_st_diag*itermax))
|
||||||
|
endif
|
||||||
|
|
||||||
|
allocate( &
|
||||||
|
! Large
|
||||||
|
U(sze,N_st_diag*itermax), &
|
||||||
|
! Small
|
||||||
|
h(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
|
y(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
|
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
|
residual_norm(N_st_diag), &
|
||||||
|
lambda(N_st_diag*itermax), &
|
||||||
|
u_tmp(N_st,N_st_diag))
|
||||||
|
|
||||||
|
h = 0.d0
|
||||||
|
U = 0.d0
|
||||||
|
y = 0.d0
|
||||||
|
s_tmp = 0.d0
|
||||||
|
|
||||||
|
|
||||||
|
ASSERT (N_st > 0)
|
||||||
|
ASSERT (N_st_diag >= N_st)
|
||||||
|
ASSERT (sze > 0)
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
ASSERT (Nint == N_int)
|
||||||
|
|
||||||
|
! Davidson iterations
|
||||||
|
! ===================
|
||||||
|
|
||||||
|
converged = .False.
|
||||||
|
|
||||||
|
do k = N_st+1, N_st_diag
|
||||||
|
do i = 1, sze
|
||||||
|
call random_number(r1)
|
||||||
|
call random_number(r2)
|
||||||
|
r1 = dsqrt(-2.d0*dlog(r1))
|
||||||
|
r2 = dtwo_pi*r2
|
||||||
|
u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
|
||||||
|
enddo
|
||||||
|
u_in(k,k) = u_in(k,k) + 10.d0
|
||||||
|
enddo
|
||||||
|
do k = 1, N_st_diag
|
||||||
|
call normalize(u_in(1,k), sze)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do k = 1, N_st_diag
|
||||||
|
do i = 1, sze
|
||||||
|
U(i,k) = u_in(i,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
do while (.not.converged)
|
||||||
|
itertot = itertot + 1
|
||||||
|
if(itertot == 8) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
|
||||||
|
do iter = 1, itermax-1
|
||||||
|
|
||||||
|
shift = N_st_diag*(iter-1)
|
||||||
|
shift2 = N_st_diag*iter
|
||||||
|
|
||||||
|
if( (iter > 1) .or. (itertot == 1) ) then
|
||||||
|
|
||||||
|
! Gram-Schmidt to orthogonalize all new guess with the previous vectors
|
||||||
|
call ortho_qr(U, size(U, 1), sze, shift2)
|
||||||
|
call ortho_qr(U, size(U, 1), sze, shift2)
|
||||||
|
|
||||||
|
! Compute |W_k> = \sum_i |i><i|H|u_k>
|
||||||
|
! -----------------------------------
|
||||||
|
|
||||||
|
if( (sze > 100000) .and. distributed_davidson ) then
|
||||||
|
call H_u_0_nstates_zmq (W(1,shift+1), U(1,shift+1), N_st_diag, sze)
|
||||||
|
else
|
||||||
|
call H_u_0_nstates_openmp(W(1,shift+1), U(1,shift+1), N_st_diag, sze)
|
||||||
|
endif
|
||||||
|
else
|
||||||
|
! Already computed in update below
|
||||||
|
continue
|
||||||
|
endif
|
||||||
|
|
||||||
|
if(dressing_state > 0) then
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', N_st, N_st_diag, sze, 1.d0 &
|
||||||
|
, psi_coef, size(psi_coef, 1), U(1, shift+1), size(U, 1) &
|
||||||
|
, 0.d0, u_tmp, size(u_tmp, 1))
|
||||||
|
|
||||||
|
do istate = 1, N_st_diag
|
||||||
|
do k = 1, N_st
|
||||||
|
do l = 1, N_st
|
||||||
|
f = overlap_states_inv(k,l)
|
||||||
|
do i = 1, sze
|
||||||
|
W(i,shift+istate) += f * dressing_delta(i,k) * u_tmp(l,istate)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||||
|
! -------------------------------------------
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', shift2, shift2, sze, 1.d0 &
|
||||||
|
, U, size(U, 1), W, size(W, 1) &
|
||||||
|
, 0.d0, h, size(h, 1))
|
||||||
|
|
||||||
|
! Diagonalize h
|
||||||
|
! ---------------
|
||||||
|
call diag_nonsym_right(shift2, h(1,1), size(h, 1), y(1,1), size(y, 1), lambda(1), size(lambda, 1))
|
||||||
|
|
||||||
|
|
||||||
|
if (state_following) then
|
||||||
|
|
||||||
|
overlap = -1.d0
|
||||||
|
do k = 1, shift2
|
||||||
|
do i = 1, shift2
|
||||||
|
overlap(k,i) = dabs(y(k,i))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do k = 1, N_st
|
||||||
|
cmax = -1.d0
|
||||||
|
do i = 1, N_st
|
||||||
|
if(overlap(i,k) > cmax) then
|
||||||
|
cmax = overlap(i,k)
|
||||||
|
order(k) = i
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
do i = 1, N_st_diag
|
||||||
|
overlap(order(k),i) = -1.d0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
overlap = y
|
||||||
|
do k = 1, N_st
|
||||||
|
l = order(k)
|
||||||
|
if (k /= l) then
|
||||||
|
y(1:shift2,k) = overlap(1:shift2,l)
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
do k = 1, N_st
|
||||||
|
overlap(k,1) = lambda(k)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
! Express eigenvectors of h in the determinant basis
|
||||||
|
! --------------------------------------------------
|
||||||
|
|
||||||
|
call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
|
||||||
|
, U, size(U, 1), y, size(y, 1) &
|
||||||
|
, 0.d0, U(1,shift2+1), size(U, 1))
|
||||||
|
|
||||||
|
do k = 1, N_st_diag
|
||||||
|
call normalize(U(1,shift2+k), sze)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
|
||||||
|
, W, size(W, 1), y, size(y, 1) &
|
||||||
|
, 0.d0, W(1,shift2+1), size(W,1))
|
||||||
|
|
||||||
|
! Compute residual vector and davidson step
|
||||||
|
! -----------------------------------------
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
|
||||||
|
do k = 1, N_st_diag
|
||||||
|
do i = 1, sze
|
||||||
|
U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k)) / max(H_jj(i)-lambda(k), 1.d-2)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
if(k <= N_st) then
|
||||||
|
residual_norm(k) = u_dot_u(U(1,shift2+k), sze)
|
||||||
|
to_print(1,k) = lambda(k) + nuclear_repulsion
|
||||||
|
to_print(2,k) = residual_norm(k)
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
if((itertot>1).and.(iter == 1)) then
|
||||||
|
!don't print
|
||||||
|
continue
|
||||||
|
else
|
||||||
|
write(*, '(1X, I3, 1X, 100(1X, F16.10, 1X, E11.3))') iter-1, to_print(1:2,1:N_st)
|
||||||
|
endif
|
||||||
|
|
||||||
|
! Check convergence
|
||||||
|
if(iter > 1) then
|
||||||
|
if(threshold_davidson_from_pt2) then
|
||||||
|
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson_pt2
|
||||||
|
else
|
||||||
|
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_nonsym_davidson
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
|
||||||
|
do k = 1, N_st
|
||||||
|
if(residual_norm(k) > 1.d8) then
|
||||||
|
print *, 'Davidson failed'
|
||||||
|
stop -1
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
if(converged) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
|
||||||
|
logical, external :: qp_stop
|
||||||
|
if(qp_stop()) then
|
||||||
|
converged = .True.
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Re-contract U and update W
|
||||||
|
! --------------------------------
|
||||||
|
|
||||||
|
call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
|
||||||
|
, W, size(W, 1), y, size(y, 1) &
|
||||||
|
, 0.d0, u_in, size(u_in, 1))
|
||||||
|
do k = 1, N_st_diag
|
||||||
|
do i = 1, sze
|
||||||
|
W(i,k) = u_in(i,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 &
|
||||||
|
, U, size(U, 1), y, size(y, 1), 0.d0 &
|
||||||
|
, u_in, size(u_in, 1))
|
||||||
|
|
||||||
|
do k = 1, N_st_diag
|
||||||
|
do i = 1, sze
|
||||||
|
U(i,k) = u_in(i,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
call nullify_small_elements(sze, N_st_diag, U, size(U, 1), threshold_davidson_pt2)
|
||||||
|
do k = 1, N_st_diag
|
||||||
|
do i = 1, sze
|
||||||
|
u_in(i,k) = U(i,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do k = 1, N_st_diag
|
||||||
|
energies(k) = lambda(k)
|
||||||
|
enddo
|
||||||
|
write_buffer = '======'
|
||||||
|
do i = 1, N_st
|
||||||
|
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||||
|
enddo
|
||||||
|
write(6,'(A)') trim(write_buffer)
|
||||||
|
write(6,'(A)') ''
|
||||||
|
call write_time(6)
|
||||||
|
|
||||||
|
if(disk_based) then
|
||||||
|
! Remove temp files
|
||||||
|
integer, external :: getUnitAndOpen
|
||||||
|
call munmap( (/int(sze,8),int(N_st_diag*itermax,8)/), 8, fd_w, ptr_w )
|
||||||
|
fd_w = getUnitAndOpen(trim(ezfio_work_dir)//'davidson_w','r')
|
||||||
|
close(fd_w,status='delete')
|
||||||
|
else
|
||||||
|
deallocate(W)
|
||||||
|
endif
|
||||||
|
|
||||||
|
deallocate ( &
|
||||||
|
residual_norm, &
|
||||||
|
U, overlap, &
|
||||||
|
h, y, s_tmp, &
|
||||||
|
lambda, &
|
||||||
|
u_tmp &
|
||||||
|
)
|
||||||
|
FREE nthreads_davidson
|
||||||
|
|
||||||
|
end subroutine davidson_diag_nonsym_hjj
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -1,39 +1,39 @@
|
|||||||
BEGIN_PROVIDER [ integer, n_states_diag ]
|
!BEGIN_PROVIDER [ integer, n_states_diag ]
|
||||||
implicit none
|
! implicit none
|
||||||
BEGIN_DOC
|
! BEGIN_DOC
|
||||||
! Number of states to consider during the Davdison diagonalization
|
!! Number of states to consider during the Davdison diagonalization
|
||||||
END_DOC
|
! END_DOC
|
||||||
|
!
|
||||||
logical :: has
|
! logical :: has
|
||||||
PROVIDE ezfio_filename
|
! PROVIDE ezfio_filename
|
||||||
if (mpi_master) then
|
! if (mpi_master) then
|
||||||
|
!
|
||||||
call ezfio_has_davidson_n_states_diag(has)
|
! call ezfio_has_davidson_n_states_diag(has)
|
||||||
if (has) then
|
! if (has) then
|
||||||
call ezfio_get_davidson_n_states_diag(n_states_diag)
|
! call ezfio_get_davidson_n_states_diag(n_states_diag)
|
||||||
else
|
! else
|
||||||
print *, 'davidson/n_states_diag not found in EZFIO file'
|
! print *, 'davidson/n_states_diag not found in EZFIO file'
|
||||||
stop 1
|
! stop 1
|
||||||
endif
|
! endif
|
||||||
n_states_diag = max(2,N_states * N_states_diag)
|
! n_states_diag = max(2,N_states * N_states_diag)
|
||||||
endif
|
! endif
|
||||||
IRP_IF MPI_DEBUG
|
! IRP_IF MPI_DEBUG
|
||||||
print *, irp_here, mpi_rank
|
! print *, irp_here, mpi_rank
|
||||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
! call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||||
IRP_ENDIF
|
! IRP_ENDIF
|
||||||
IRP_IF MPI
|
! IRP_IF MPI
|
||||||
include 'mpif.h'
|
! include 'mpif.h'
|
||||||
integer :: ierr
|
! integer :: ierr
|
||||||
call MPI_BCAST( n_states_diag, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
! call MPI_BCAST( n_states_diag, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||||
if (ierr /= MPI_SUCCESS) then
|
! if (ierr /= MPI_SUCCESS) then
|
||||||
stop 'Unable to read n_states_diag with MPI'
|
! stop 'Unable to read n_states_diag with MPI'
|
||||||
endif
|
! endif
|
||||||
IRP_ENDIF
|
! IRP_ENDIF
|
||||||
|
!
|
||||||
call write_time(6)
|
! call write_time(6)
|
||||||
if (mpi_master) then
|
! if (mpi_master) then
|
||||||
write(6, *) 'Read n_states_diag'
|
! write(6, *) 'Read n_states_diag'
|
||||||
endif
|
! endif
|
||||||
|
!
|
||||||
END_PROVIDER
|
!END_PROVIDER
|
||||||
|
!
|
||||||
|
|||||||
40
src/davidson/overlap_states.irp.f
Normal file
40
src/davidson/overlap_states.irp.f
Normal file
@ -0,0 +1,40 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, overlap_states, (N_states,N_states) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, overlap_states_inv, (N_states,N_states) ]
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! S_kl = ck.T x cl
|
||||||
|
! = psi_coef(:,k).T x psi_coef(:,l)
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i
|
||||||
|
double precision :: o_tmp
|
||||||
|
|
||||||
|
if(N_states == 1) then
|
||||||
|
|
||||||
|
o_tmp = 0.d0
|
||||||
|
do i = 1, N_det
|
||||||
|
o_tmp = o_tmp + psi_coef(i,1) * psi_coef(i,1)
|
||||||
|
enddo
|
||||||
|
overlap_states (1,1) = o_tmp
|
||||||
|
overlap_states_inv(1,1) = 1.d0 / o_tmp
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', N_states, N_states, N_det, 1.d0 &
|
||||||
|
, psi_coef, size(psi_coef, 1), psi_coef, size(psi_coef, 1) &
|
||||||
|
, 0.d0, overlap_states, size(overlap_states, 1) )
|
||||||
|
|
||||||
|
call get_inverse(overlap_states, N_states, N_states, overlap_states_inv, N_states)
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
188
src/davidson_dressed/nonsym_diagonalize_ci.irp.f
Normal file
188
src/davidson_dressed/nonsym_diagonalize_ci.irp.f
Normal file
@ -0,0 +1,188 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, CI_energy_nonsym_dressed, (N_states_diag) ]
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! N_states lowest eigenvalues of the CI matrix
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: j
|
||||||
|
character*(8) :: st
|
||||||
|
|
||||||
|
call write_time(6)
|
||||||
|
do j = 1, min(N_det, N_states_diag)
|
||||||
|
CI_energy_nonsym_dressed(j) = CI_electronic_energy_nonsym_dressed(j) + nuclear_repulsion
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do j = 1, min(N_det, N_states)
|
||||||
|
write(st, '(I4)') j
|
||||||
|
call write_double(6, CI_energy_nonsym_dressed(j), 'Energy of state '//trim(st))
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, CI_electronic_energy_nonsym_dressed, (N_states_diag) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_nonsym_dressed, (N_det,N_states_diag) ]
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! Eigenvectors/values of the CI matrix
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
logical :: converged
|
||||||
|
integer :: i, j, k
|
||||||
|
integer :: i_other_state
|
||||||
|
integer :: i_state
|
||||||
|
logical, allocatable :: good_state_array(:)
|
||||||
|
integer, allocatable :: index_good_state_array(:)
|
||||||
|
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
|
||||||
|
|
||||||
|
PROVIDE threshold_nonsym_davidson nthreads_davidson
|
||||||
|
|
||||||
|
! Guess values for the "N_states" states of the CI_eigenvectors_nonsym_dressed
|
||||||
|
do j = 1, min(N_states, N_det)
|
||||||
|
do i = 1, N_det
|
||||||
|
CI_eigenvectors_nonsym_dressed(i,j) = psi_coef(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do j = min(N_states, N_det)+1, N_states_diag
|
||||||
|
do i = 1, N_det
|
||||||
|
CI_eigenvectors_nonsym_dressed(i,j) = 0.d0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
if(diag_algorithm == "Davidson") then
|
||||||
|
|
||||||
|
ASSERT(n_states_diag .lt. n_states)
|
||||||
|
|
||||||
|
do j = 1, min(N_states, N_det)
|
||||||
|
do i = 1, N_det
|
||||||
|
CI_eigenvectors_nonsym_dressed(i,j) = psi_coef(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
converged = .False.
|
||||||
|
call davidson_diag_nonsym_h( psi_det, CI_eigenvectors_nonsym_dressed &
|
||||||
|
, size(CI_eigenvectors_nonsym_dressed, 1) &
|
||||||
|
, CI_electronic_energy_nonsym_dressed &
|
||||||
|
, N_det, min(N_det, N_states), min(N_det, N_states_diag), N_int, 1, converged )
|
||||||
|
|
||||||
|
else if(diag_algorithm == "Lapack") then
|
||||||
|
|
||||||
|
allocate(eigenvectors(size(H_matrix_nonsym_dressed, 1),N_det))
|
||||||
|
allocate(eigenvalues(N_det))
|
||||||
|
|
||||||
|
call diag_nonsym_right( N_det, H_matrix_nonsym_dressed, size(H_matrix_nonsym_dressed, 1) &
|
||||||
|
, eigenvectors, size(eigenvectors, 1), eigenvalues, size(eigenvalues, 1) )
|
||||||
|
|
||||||
|
CI_electronic_energy_nonsym_dressed(:) = 0.d0
|
||||||
|
|
||||||
|
! Select the "N_states_diag" states of lowest energy
|
||||||
|
do j = 1, min(N_det, N_states_diag)
|
||||||
|
do i = 1, N_det
|
||||||
|
CI_eigenvectors_nonsym_dressed(i,j) = eigenvectors(i,j)
|
||||||
|
enddo
|
||||||
|
CI_electronic_energy_nonsym_dressed(j) = eigenvalues(j)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate(eigenvectors, eigenvalues)
|
||||||
|
|
||||||
|
! --- ---
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine diagonalize_CI_nonsym_dressed()
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! Replace the coefficients of the CI states by the coefficients of the
|
||||||
|
! eigenstates of the CI matrix
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j
|
||||||
|
|
||||||
|
PROVIDE dressing_delta
|
||||||
|
|
||||||
|
do j = 1, N_states
|
||||||
|
do i = 1, N_det
|
||||||
|
psi_coef(i,j) = CI_eigenvectors_nonsym_dressed(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
SOFT_TOUCH psi_coef
|
||||||
|
|
||||||
|
end subroutine diagonalize_CI_nonsym_dressed
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, H_matrix_nonsym_dressed, (N_det,N_det) ]
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! Dressed H with Delta_ij
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, l, k
|
||||||
|
double precision :: f
|
||||||
|
|
||||||
|
H_matrix_nonsym_dressed(1:N_det,1:N_det) = h_matrix_all_dets(1:N_det,1:N_det)
|
||||||
|
|
||||||
|
if(N_states == 1) then
|
||||||
|
|
||||||
|
! !symmetric formula
|
||||||
|
! l = dressed_column_idx(1)
|
||||||
|
! f = 1.0d0/psi_coef(l,1)
|
||||||
|
! do i=1,N_det
|
||||||
|
! h_matrix_nonsym_dressed(i,l) += dressing_column_h(i,1) *f
|
||||||
|
! h_matrix_nonsym_dressed(l,i) += dressing_column_h(i,1) *f
|
||||||
|
! enddo
|
||||||
|
|
||||||
|
! l = dressed_column_idx(1)
|
||||||
|
! f = 1.0d0 / psi_coef(l,1)
|
||||||
|
! do j = 1, N_det
|
||||||
|
! H_matrix_nonsym_dressed(j,l) += f * dressing_delta(j,1)
|
||||||
|
! enddo
|
||||||
|
|
||||||
|
k = 1
|
||||||
|
l = 1
|
||||||
|
f = overlap_states_inv(k,l)
|
||||||
|
do j = 1, N_det
|
||||||
|
do i = 1, N_det
|
||||||
|
H_matrix_nonsym_dressed(i,j) = H_matrix_nonsym_dressed(i,j) + f * dressing_delta(i,k) * psi_coef(j,l)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
do k = 1, N_states
|
||||||
|
do l = 1, N_states
|
||||||
|
f = overlap_states_inv(k,l)
|
||||||
|
|
||||||
|
do j = 1, N_det
|
||||||
|
do i = 1, N_det
|
||||||
|
H_matrix_nonsym_dressed(i,j) = H_matrix_nonsym_dressed(i,j) + f * dressing_delta(i,k) * psi_coef(j,l)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
@ -1,10 +1,12 @@
|
|||||||
BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
|
BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
|
||||||
&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
|
&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, dressing_delta , (N_det,N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Null dressing vectors
|
! Null dressing vectors
|
||||||
END_DOC
|
END_DOC
|
||||||
dressing_column_h(:,:) = 0.d0
|
dressing_column_h(:,:) = 0.d0
|
||||||
dressing_column_s(:,:) = 0.d0
|
dressing_column_s(:,:) = 0.d0
|
||||||
|
dressing_delta (:,:) = 0.d0
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
@ -171,20 +171,22 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
|
BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file
|
! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file
|
||||||
! is empty.
|
! is empty.
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
integer :: i,k, N_int2
|
integer :: i,k, N_int2
|
||||||
logical :: exists
|
logical :: exists
|
||||||
character*(64) :: label
|
character*(64) :: label
|
||||||
|
|
||||||
PROVIDE read_wf N_det mo_label ezfio_filename
|
PROVIDE read_wf N_det mo_label ezfio_filename
|
||||||
|
|
||||||
psi_coef = 0.d0
|
psi_coef = 0.d0
|
||||||
do i = 1, min(N_states, psi_det_size)
|
do i = 1, min(N_states, psi_det_size)
|
||||||
psi_coef(i,i) = 1.d0
|
psi_coef(i,i) = 1.d0
|
||||||
@ -230,10 +232,10 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
|
|||||||
endif
|
endif
|
||||||
IRP_ENDIF
|
IRP_ENDIF
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
|
BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
|
|||||||
@ -10,6 +10,7 @@ spindeterminants
|
|||||||
psi_coef_matrix_rows integer (spindeterminants_n_det)
|
psi_coef_matrix_rows integer (spindeterminants_n_det)
|
||||||
psi_coef_matrix_columns integer (spindeterminants_n_det)
|
psi_coef_matrix_columns integer (spindeterminants_n_det)
|
||||||
psi_coef_matrix_values double precision (spindeterminants_n_det,spindeterminants_n_states)
|
psi_coef_matrix_values double precision (spindeterminants_n_det,spindeterminants_n_states)
|
||||||
|
psi_left_coef_matrix_values double precision (spindeterminants_n_det,spindeterminants_n_states)
|
||||||
n_svd_coefs integer
|
n_svd_coefs integer
|
||||||
n_svd_alpha integer
|
n_svd_alpha integer
|
||||||
n_svd_beta integer
|
n_svd_beta integer
|
||||||
|
|||||||
@ -73,6 +73,11 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
|
|||||||
liwork = -1
|
liwork = -1
|
||||||
|
|
||||||
F_save = F
|
F_save = F
|
||||||
|
!print *, ' Fock matrix'
|
||||||
|
!do i = 1, mo_num
|
||||||
|
! write(*, '(1000(F16.10,X))') F_save(:,i)
|
||||||
|
!enddo
|
||||||
|
|
||||||
call dsyevd( 'V', 'U', mo_num, F, &
|
call dsyevd( 'V', 'U', mo_num, F, &
|
||||||
size(F,1), diag, work, lwork, iwork, liwork, info)
|
size(F,1), diag, work, lwork, iwork, liwork, info)
|
||||||
|
|
||||||
@ -103,6 +108,16 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
|
|||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
!print *, ' eigenvalues'
|
||||||
|
!do i = 1, mo_num
|
||||||
|
! write(*, '(1000(F16.10,X))') diag(i)
|
||||||
|
!enddo
|
||||||
|
!print *, ' eigenvectors'
|
||||||
|
!do i = 1, mo_num
|
||||||
|
! write(*, '(1000(F16.10,X))') F(:,i)
|
||||||
|
!enddo
|
||||||
|
|
||||||
|
|
||||||
call dgemm('N','N',ao_num,mo_num,mo_num, 1.d0, &
|
call dgemm('N','N',ao_num,mo_num,mo_num, 1.d0, &
|
||||||
mo_coef, size(mo_coef,1), F, size(F,1), &
|
mo_coef, size(mo_coef,1), F, size(F,1), &
|
||||||
0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
|
0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
|
||||||
|
|||||||
@ -1,3 +1,6 @@
|
|||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
subroutine svd(A, LDA, U, LDU, D, Vt, LDVt, m, n)
|
subroutine svd(A, LDA, U, LDU, D, Vt, LDVt, m, n)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
@ -1749,3 +1752,134 @@ end
|
|||||||
!
|
!
|
||||||
!end
|
!end
|
||||||
!
|
!
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine diag_nonsym_right(n, A, A_ldim, V, V_ldim, energy, E_ldim)
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer, intent(in) :: n, A_ldim, V_ldim, E_ldim
|
||||||
|
double precision, intent(in) :: A(A_ldim,n)
|
||||||
|
double precision, intent(out) :: energy(E_ldim), V(V_ldim,n)
|
||||||
|
|
||||||
|
character*1 :: JOBVL, JOBVR, BALANC, SENSE
|
||||||
|
integer :: i, j
|
||||||
|
integer :: ILO, IHI, lda, ldvl, ldvr, LWORK, INFO
|
||||||
|
double precision :: ABNRM
|
||||||
|
integer, allocatable :: iorder(:), IWORK(:)
|
||||||
|
double precision, allocatable :: WORK(:), SCALE_array(:), RCONDE(:), RCONDV(:)
|
||||||
|
double precision, allocatable :: Atmp(:,:), WR(:), WI(:), VL(:,:), VR(:,:), Vtmp(:)
|
||||||
|
double precision, allocatable :: energy_loc(:), V_loc(:,:)
|
||||||
|
|
||||||
|
allocate( Atmp(n,n), WR(n), WI(n), VL(1,1), VR(n,n) )
|
||||||
|
do i = 1, n
|
||||||
|
do j = 1, n
|
||||||
|
Atmp(j,i) = A(j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
JOBVL = "N" ! computes the left eigenvectors
|
||||||
|
JOBVR = "V" ! computes the right eigenvectors
|
||||||
|
BALANC = "B" ! Diagonal scaling and Permutation for optimization
|
||||||
|
SENSE = "V" ! Determines which reciprocal condition numbers are computed
|
||||||
|
lda = n
|
||||||
|
ldvr = n
|
||||||
|
ldvl = 1
|
||||||
|
|
||||||
|
allocate( WORK(1), SCALE_array(n), RCONDE(n), RCONDV(n), IWORK(2*n-2) )
|
||||||
|
|
||||||
|
LWORK = -1 ! to ask for the optimal size of WORK
|
||||||
|
call dgeevx( BALANC, JOBVL, JOBVR, SENSE & ! CHARACTERS
|
||||||
|
, n, Atmp, lda & ! MATRIX TO DIAGONALIZE
|
||||||
|
, WR, WI & ! REAL AND IMAGINARY PART OF EIGENVALUES
|
||||||
|
, VL, ldvl, VR, ldvr & ! LEFT AND RIGHT EIGENVECTORS
|
||||||
|
, ILO, IHI, SCALE_array, ABNRM, RCONDE, RCONDV & ! OUTPUTS OF OPTIMIZATION
|
||||||
|
, WORK, LWORK, IWORK, INFO )
|
||||||
|
|
||||||
|
if(INFO .ne. 0) then
|
||||||
|
print*, 'dgeevx failed !!', INFO
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
|
||||||
|
LWORK = max(int(work(1)), 1) ! this is the optimal size of WORK
|
||||||
|
deallocate(WORK)
|
||||||
|
allocate(WORK(LWORK))
|
||||||
|
call dgeevx( BALANC, JOBVL, JOBVR, SENSE &
|
||||||
|
, n, Atmp, lda &
|
||||||
|
, WR, WI &
|
||||||
|
, VL, ldvl, VR, ldvr &
|
||||||
|
, ILO, IHI, SCALE_array, ABNRM, RCONDE, RCONDV &
|
||||||
|
, WORK, LWORK, IWORK, INFO )
|
||||||
|
if(INFO .ne. 0) then
|
||||||
|
print*, 'dgeevx failed !!', INFO
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
|
||||||
|
deallocate( WORK, SCALE_array, RCONDE, RCONDV, IWORK )
|
||||||
|
deallocate( VL, Atmp )
|
||||||
|
|
||||||
|
|
||||||
|
allocate( energy_loc(n), V_loc(n,n) )
|
||||||
|
energy_loc = 0.d0
|
||||||
|
V_loc = 0.d0
|
||||||
|
|
||||||
|
i = 1
|
||||||
|
do while(i .le. n)
|
||||||
|
|
||||||
|
! print*, i, WR(i), WI(i)
|
||||||
|
|
||||||
|
if( dabs(WI(i)) .gt. 1e-7 ) then
|
||||||
|
|
||||||
|
print*, ' Found an imaginary component to eigenvalue'
|
||||||
|
print*, ' Re(i) + Im(i)', i, WR(i), WI(i)
|
||||||
|
|
||||||
|
energy_loc(i) = WR(i)
|
||||||
|
do j = 1, n
|
||||||
|
V_loc(j,i) = WR(i) * VR(j,i) - WI(i) * VR(j,i+1)
|
||||||
|
enddo
|
||||||
|
energy_loc(i+1) = WI(i)
|
||||||
|
do j = 1, n
|
||||||
|
V_loc(j,i+1) = WR(i) * VR(j,i+1) + WI(i) * VR(j,i)
|
||||||
|
enddo
|
||||||
|
i = i + 2
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
energy_loc(i) = WR(i)
|
||||||
|
do j = 1, n
|
||||||
|
V_loc(j,i) = VR(j,i)
|
||||||
|
enddo
|
||||||
|
i = i + 1
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate(WR, WI, VR)
|
||||||
|
|
||||||
|
|
||||||
|
! ordering
|
||||||
|
! do j = 1, n
|
||||||
|
! write(444, '(100(1X, F16.10))') (V_loc(j,i), i=1,5)
|
||||||
|
! enddo
|
||||||
|
allocate( iorder(n) )
|
||||||
|
do i = 1, n
|
||||||
|
iorder(i) = i
|
||||||
|
enddo
|
||||||
|
call dsort(energy_loc, iorder, n)
|
||||||
|
do i = 1, n
|
||||||
|
energy(i) = energy_loc(i)
|
||||||
|
do j = 1, n
|
||||||
|
V(j,i) = V_loc(j,iorder(i))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
deallocate(iorder)
|
||||||
|
! do j = 1, n
|
||||||
|
! write(445, '(100(1X, F16.10))') (V_loc(j,i), i=1,5)
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! enddo
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deallocate(V_loc, energy_loc)
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|
end subroutine diag_nonsym_right
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||||||
|
|
||||||
|
! ---
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user