1
0
mirror of https://gitlab.com/scemama/qp_plugins_scemama.git synced 2024-12-23 04:43:38 +01:00
qp_plugins_scemama/devel/svdwf/Evar_TruncSVD.irp.f
Abdallah Ammar 2fd2fcac5d svd save
2021-07-28 17:19:18 +02:00

452 lines
14 KiB
Fortran

program Evar_TruncSVD
implicit none
BEGIN_DOC
! study energy variation with truncated SVD
END_DOC
read_wf = .True.
TOUCH read_wf
! !!!
call run()
! !!!
end
! !!!
subroutine run
! !!!
implicit none
include 'constants.include.F'
! !!!
integer :: m, n, i_state
double precision :: error_thr, error_RRRSVD, norm_psi, norm_SVD, err_verif, err_tmp
integer :: i, j, k, l, It, PowerIt
integer :: It_max, PowerIt_max, nb_oversamp
integer :: r_init, delta_r, low_rank
double precision, allocatable :: B_old(:,:), Q_old(:,:)
double precision, allocatable :: UB(:,:), D(:), Vt(:,:), U(:,:)
double precision, allocatable :: P(:,:), r1(:,:)
double precision, allocatable :: Q_new(:,:), Q_tmp(:,:), Q_mult(:,:)
double precision, allocatable :: B_new(:,:), B_tmp(:,:)
double precision, allocatable :: URSVD(:,:), DRSVD(:), VtRSVD(:,:)
double precision, allocatable :: Uverif(:,:), Dverif(:), Vtverif(:,:), Averif(:,:)
double precision, allocatable :: Uezfio(:,:,:), Dezfio(:,:), Vezfio(:,:,:)
double precision :: tmp
! !!!
i_state = 1
m = n_det_alpha_unique
n = n_det_beta_unique
! !!!
!open(111, file = 'data_to_python.txt', action = 'WRITE' )
! do k = 1, N_det
! write(111, '(I8, 5X, I8, 5X, E15.7)' ) psi_bilinear_matrix_rows(k), psi_bilinear_matrix_columns(k), psi_bilinear_matrix_values(k,i_state)
! end do
!close(111)
! !!!
! !!!
print *, 'matrix:', m,'x',n
print *, 'N det:', N_det
! !!!
r_init = 78
delta_r = 5
! !!!
PowerIt_max = 10
nb_oversamp = 10
! !!!
It_max = 10
error_thr = 1.d-3 !! don't touche it but rather increase r_init
! !!!
! !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! !
! !!! ~ Rank Revealing Randomized SVD ~ !!! !
! !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! !
! !!!
norm_psi = 0.d0
do k = 1, N_det
norm_psi = norm_psi + psi_bilinear_matrix_values(k,i_state) * psi_bilinear_matrix_values(k,i_state)
enddo
! !!!
! !!! !!! !!! !!! !!! !!! !!! !!! !!! !!! !
! !!! build initial QB decomposition !!! !
! !!! !!! !!! !!! !!! !!! !!! !!! !!! !!! !
! !!!
allocate( Q_old(m, r_init) )
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,k,l,r1)
allocate( r1(N_det,2) )
!$OMP DO
do l = 1, r_init
Q_old(:,l) = 0.d0
call random_number(r1)
r1(:,1) = dsqrt(-2.d0*dlog(r1(:,1)))
r1(:,1) = r1(:,1) * dcos(dtwo_pi*r1(:,2))
do k = 1, N_det
i = psi_bilinear_matrix_rows(k)
Q_old(i,l) = Q_old(i,l) + psi_bilinear_matrix_values(k,i_state) * r1(k,1)
enddo
enddo
!$OMP END DO
deallocate(r1)
!$OMP END PARALLEL
! !!!
! power scheme
! !!!
allocate( P(n, r_init) )
do PowerIt = 1, PowerIt_max
! !!!
call my_ortho_qr(Q_old, size(Q_old,1), m, r_init)
! !!!
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l)
!$OMP DO
do l = 1, r_init
P(:,l) = 0.d0
do k = 1, N_det
i = psi_bilinear_matrix_rows(k)
j = psi_bilinear_matrix_columns(k)
P(j,l) = P(j,l) + psi_bilinear_matrix_values(k,i_state) * Q_old(i,l)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! !!!
call my_ortho_qr(P, size(P,1), n, r_init)
! !!!
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l)
!$OMP DO
do l = 1, r_init
Q_old(:,l) = 0.d0
do k = 1 , N_det
i = psi_bilinear_matrix_rows(k)
j = psi_bilinear_matrix_columns(k)
Q_old(i,l) = Q_old(i,l) + psi_bilinear_matrix_values(k,i_state) * P(j,l)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! !!!
enddo
deallocate( P )
! !!!
call my_ortho_qr(Q_old, size(Q_old,1), m, r_init)
! !!!
allocate( B_old(r_init,n) )
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l)
!$OMP DO
do l = 1, r_init
B_old(l,:) = 0.d0
do k = 1, N_det
i = psi_bilinear_matrix_rows(k)
j = psi_bilinear_matrix_columns(k)
B_old(l,j) = B_old(l,j) + Q_old(i,l) * psi_bilinear_matrix_values(k,i_state)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
norm_SVD = 0.d0
do j = 1, n
do l = 1, r_init
norm_SVD = norm_SVD + B_old(l,j) * B_old(l,j)
enddo
enddo
error_RRRSVD = dabs( norm_psi - norm_SVD ) / norm_psi
It = 1
low_rank = r_init
print *, It, low_rank, error_RRRSVD
! !!!
! !!! !!! !!! !!! !!! !!! !!! !!! !!! !!! !!! !!! !
! !!! incrementally build up QB decomposition !!! !
! !!! !!! !!! !!! !!! !!! !!! !!! !!! !!! !!! !!! !
! !!!
do while( ( error_RRRSVD.gt.error_thr ).and.( It.lt.It_max ).and.( low_rank.lt.(min(m,n)-delta_r) ) )
! !!!
allocate( Q_new(m,delta_r) )
allocate( r1(N_det, 2) )
do l = 1, delta_r
Q_new(:,l) = 0.d0
call random_number(r1)
r1(:,1) = dsqrt(-2.d0*dlog(r1(:,1)))
r1(:,1) = r1(:,1) * dcos(dtwo_pi*r1(:,2))
do k = 1, N_det
i = psi_bilinear_matrix_rows(k)
Q_new(i,l) = Q_new(i,l) + psi_bilinear_matrix_values(k,i_state) * r1(k,1)
enddo
enddo
deallocate(r1)
! !!!
! orthogonalization with Q_old: Q_new = Q_new - Q_old @ Q_old.T @ Q_new
! !!!
!allocate( Q_mult(m,m) )
!call dgemm( 'N', 'T', m, m, low_rank, +1.d0, Q_old, size(Q_old,1), Q_old, size(Q_old,1), 0.d0, Q_mult, size(Q_mult,1) )
!!do i = 1, m
!! do j = 1, m
!! Q_mult(j,i) = 0.d0
!! do l = 1, low_rank
!! Q_mult(j,i) = Q_mult(j,i) + Q_old(i,l) * Q_old(j,l)
!! enddo
!! enddo
!!enddo
!!call dgemm( 'N', 'N', m, delta_r, m, -1.d0, Q_mult, size(Q_mult,1), Q_new, size(Q_new,1), 1.d0, Q_new, size(Q_new,1) )
!do l = 1, delta_r
! do i = 1, m
! tmp = 0.d0
! do j = 1, m
! tmp = tmp + Q_mult(i,j) * Q_new(j,l)
! enddo
! Q_new(i,l) = Q_new(i,l) - tmp
! enddo
!enddo
!deallocate( Q_mult )
! !!!
! power scheme
! !!!
allocate( P(n, delta_r) )
do PowerIt = 1, PowerIt_max
! !!!
call my_ortho_qr(Q_new, size(Q_new,1), m, delta_r)
! !!!
do l = 1, delta_r
P(:,l) = 0.d0
do k = 1, N_det
i = psi_bilinear_matrix_rows(k)
j = psi_bilinear_matrix_columns(k)
P(j,l) = P(j,l) + psi_bilinear_matrix_values(k,i_state) * Q_new(i,l)
enddo
enddo
! !!!
call my_ortho_qr(P, size(P,1), n, delta_r)
! !!!
do l = 1, delta_r
Q_new(:,l) = 0.d0
do k = 1, N_det
i = psi_bilinear_matrix_rows(k)
j = psi_bilinear_matrix_columns(k)
Q_new(i,l) = Q_new(i,l) + psi_bilinear_matrix_values(k,i_state) * P(j,l)
enddo
enddo
! !!!
enddo
deallocate( P )
! !!!
! orthogonalization with Q_old: Q_new = Q_new - Q_old @ Q_old.T @ Q_new
! !!!
allocate( Q_mult(m,m) )
call dgemm( 'N', 'T', m, m, low_rank, +1.d0, Q_old, size(Q_old,1), Q_old, size(Q_old,1), 0.d0, Q_mult, size(Q_mult,1) )
!do i = 1, m
! do j = 1, m
! Q_mult(j,i) = 0.d0
! do l = 1, low_rank
! Q_mult(j,i) = Q_mult(j,i) + Q_old(i,l) * Q_old(j,l)
! enddo
! enddo
!enddo
!call dgemm( 'N', 'N', m, delta_r, m, -1.d0, Q_mult, size(Q_mult,1), Q_new, size(Q_new,1), 1.d0, Q_new, size(Q_new,1) )
do l = 1, delta_r
do i = 1, m
tmp = 0.d0
do j = 1, m
tmp = tmp + Q_mult(i,j) * Q_new(j,l)
enddo
Q_new(i,l) = Q_new(i,l) - tmp
enddo
enddo
deallocate( Q_mult )
! !!!
call my_ortho_qr(Q_new, size(Q_new,1), m, delta_r)
! !!!
allocate( B_new(delta_r,n) )
do l = 1 , delta_r
B_new(l,:) = 0.d0
do k = 1 , N_det
i = psi_bilinear_matrix_rows(k)
j = psi_bilinear_matrix_columns(k)
B_new(l,j) = B_new(l,j) + Q_new(i,l) * psi_bilinear_matrix_values(k,i_state)
enddo
enddo
! !!!
do j = 1, n
do l = 1, delta_r
norm_SVD = norm_SVD + B_new(l,j) * B_new(l,j)
enddo
enddo
! !!!
error_RRRSVD = dabs( norm_psi - norm_SVD ) / norm_psi
It = It + 1
low_rank = low_rank + delta_r
! !!!
! build up approximate basis:
! Q_old = np.append(Q_new, Q_old, axis=1)
! B = np.append(B_new, B, axis=0)
! !!!
allocate( Q_tmp(m,low_rank) , B_tmp(low_rank,n) )
! !!!
!do l = 1, delta_r
! do i = 1, m
! Q_tmp(i,l) = Q_new(i,l)
! enddo
!enddo
!do l = 1 , low_rank-delta_r
! do i = 1, m
! Q_tmp(i,l+delta_r) = Q_old(i,l)
! enddo
!enddo
!do i = 1, n
! do l = 1 , delta_r
! B_tmp(l,i) = B_new(l,i)
! enddo
!enddo
!do i = 1, n
! do l = 1 , low_rank-delta_r
! B_tmp(l+delta_r,i) = B_old(l,i)
! enddo
!enddo
! !!!
do i = 1, m
do l = 1, low_rank-delta_r
Q_tmp(i,l) = Q_old(i,l)
enddo
do l = 1, delta_r
Q_tmp(i,l+low_rank-delta_r) = Q_new(i,l)
enddo
enddo
do i = 1, n
do l = 1 , low_rank-delta_r
B_tmp(l,i) = B_old(l,i)
enddo
do l = 1 , delta_r
B_tmp(l+low_rank-delta_r,i) = B_new(l,i)
enddo
enddo
! !!!
deallocate( Q_old, B_old, Q_new, B_new )
allocate( Q_old(m,low_rank) , B_old(low_rank,n) )
! !!!
do l = 1, low_rank
do i = 1, m
Q_old(i,l) = Q_tmp(i,l)
enddo
enddo
do l = 1, n
do i = 1, low_rank
B_old(i,l) = B_tmp(i,l)
enddo
enddo
deallocate( Q_tmp , B_tmp )
! !!!
print *, It, low_rank, error_RRRSVD
! !!!
enddo
! !!!
! !!! !!! !!! !!! !!! !!! !!! !!! !!! !!! !!! !!! !
! !!! !!! !!! !!! !!! !!! !!! !!! !!! !!! !!! !!! !
! !!!
allocate( UB(low_rank,low_rank), D(low_rank), Vt(low_rank,n) )
call svd_s(B_old, size(B_old,1), UB, size(UB,1), D, Vt, size(Vt,1), low_rank, n)
deallocate(B_old)
print*, 'ok 1'
! !!!
allocate( U(m,low_rank) )
call dgemm('N', 'N', m, low_rank, low_rank, 1.d0, Q_old, size(Q_old,1), UB, size(UB,1), 0.d0, U, size(U,1))
deallocate( Q_old,UB )
print*, 'ok 2'
! !!!
! !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! !
! !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! !
! !!!
allocate( URSVD(m,low_rank), DRSVD(low_rank), VtRSVD(low_rank,n) )
call RSVD( i_state, low_rank, PowerIt_max, nb_oversamp, URSVD, DRSVD, VtRSVD )
print*, 'ok 3'
! !!!
! !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! !
! !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! !
! !!!
allocate( Averif(m,n), Uverif(m,m), Dverif(min(m,n)), Vtverif(n,n) )
do i = 1, n
Averif(:,i) = 1d-16
enddo
do k = 1, N_det
i = psi_bilinear_matrix_rows(k)
j = psi_bilinear_matrix_columns(k)
Averif(i,j) = psi_bilinear_matrix_values(k,i_state)
enddo
call svd_s( Averif, size(Averif,1), Uverif, size(Uverif,1), Dverif, Vtverif, size(Vtverif,1), m, n)
print*, 'ok 4'
! !!!
err_verif = 0.d0
do j = 1, n
do i = 1, m
err_tmp = 0.d0
do l = 1, low_rank
err_tmp = err_tmp + Dverif(l) * Uverif(i,l) * Vtverif(l,j)
enddo
err_verif = err_verif + ( Averif(i,j) - err_tmp )**2.d0
enddo
enddo
print*, 'err verif (%) = ', 100.d0 * dsqrt(err_verif/norm_psi)
! !!!
! !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! !
! !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! !
! !!!
open(111, file = 'singular_values.txt', action = 'WRITE' )
do i = 1, low_rank
write(111, '(I8, 5X, E15.7, 2(5X, E15.7, E15.7) )' ) i, Dverif(i), D(i), 100.d0*dabs(D(i)-Dverif(i))/Dverif(i), DRSVD(i), 100.d0*dabs(DRSVD(i)-Dverif(i))/Dverif(i)
end do
close(111)
! !!!
!deallocate( Averif, Uverif, Dverif, Vtverif )
! !!!
low_rank = 10
! !!!
err_verif = 0.d0
do j = 1, n
do i = 1, m
err_tmp = 0.d0
do l = 1, low_rank
err_tmp = err_tmp + Dverif(l) * Uverif(i,l) * Vtverif(l,j)
enddo
err_verif = err_verif + ( Averif(i,j) - err_tmp )**2.d0
enddo
enddo
print*, 'err verif (%) = ', 100.d0 * dsqrt(err_verif/norm_psi)
! !!!
print*, 'low_rank =', low_rank
allocate(Uezfio(m,low_rank,1), Dezfio(low_rank,1), Vezfio(n,low_rank,1))
do l = 1, low_rank
Dezfio(l,1) = Dverif(l)
do j = 1, m
Uezfio(j,l,1) = Uverif(j,l)
enddo
do j = 1, n
Vezfio(j,l,1) = Vtverif(l,j)
enddo
enddo
deallocate( U, D, Vt )
! !!!
call ezfio_set_spindeterminants_n_det(N_det)
call ezfio_set_spindeterminants_n_states(N_states)
call ezfio_set_spindeterminants_n_det_alpha(n_det_alpha_unique)
call ezfio_set_spindeterminants_n_det_beta(n_det_beta_unique)
call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows)
call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns)
call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values)
! !!!
call ezfio_set_spindeterminants_n_svd_coefs(low_rank)
call ezfio_set_spindeterminants_psi_svd_alpha(Uezfio)
call ezfio_set_spindeterminants_psi_svd_beta(Vezfio )
call ezfio_set_spindeterminants_psi_svd_coefs(Dezfio)
deallocate(Uezfio, Dezfio, Vezfio)
! !!!
!print*, PSI_energy(1) + nuclear_repulsion
!psi_bilinear_matrix(:,:,:) = 0.d0
!do low_rank = n, n
! call generate_all_alpha_beta_det_products
! do i = 1, N_det_beta_unique
! do j = 1, N_det_alpha_unique
! psi_bilinear_matrix(j,i,1) = 0.d0
! do l = 1, r
! psi_bilinear_matrix(j,i,1) = psi_bilinear_matrix(j,i,1) + D(l) * U(j,l) * V(i,l)
! enddo
! enddo
! enddo
! TOUCH psi_bilinear_matrix
! call update_wf_of_psi_bilinear_matrix(.False.)
! print*, low_rank, PSI_energy(1) + nuclear_repulsion !CI_energy(1)
!enddo
!deallocate(U,D,V)
! !!!
end