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ref-dependent amplitudes

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This commit is contained in:
Yann Garniron 2016-07-06 11:28:52 +02:00
parent df83a33cac
commit e319cb7f1d
2 changed files with 54 additions and 15 deletions
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53
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -687,10 +687,11 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
integer, external :: searchDet, unsortedSearchDet
integer(bit_kind) :: myDet(N_int, 2), myMask(N_int, 2)
integer :: N, INFO, AtA_size, r1, r2
double precision , allocatable:: AtB(:), AtA_val(:), A_val(:,:), x(:), x_new(:), A_val_mwen(:)
double precision , allocatable:: B(:), AtB(:), AtA_val(:), A_val(:,:), x(:), x_new(:), A_val_mwen(:)
double precision :: t, norm, cx
integer, allocatable :: A_ind(:,:), lref(:), AtA_ind(:), A_ind_mwen(:), col_shortcut(:), N_col(:)
if(n_states /= 1) stop "n_states /= 1"
nex = hh_shortcut(hh_shortcut(0)+1)-1
print *, "TI", nex, N_det_non_ref
@ -698,7 +699,7 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
allocate(AtA_ind(N_det_ref * nex), AtA_val(N_det_ref * nex)) !!!!! MAY BE TOO SMALL !!!!!!!!
allocate(x(nex), AtB(nex))
allocate(A_val_mwen(nex), A_ind_mwen(nex))
allocate(N_col(nex), col_shortcut(nex))
allocate(N_col(nex), col_shortcut(nex), B(N_det_non_ref))
A_val = 0d0
A_ind = 0
!$OMP PARALLEL DO schedule(static,10) default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int, A_val, A_ind) &
@ -746,7 +747,7 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
!$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind)
do at_row = 1, nex
wk = 0
if(mod(at_row, 1000) == 0) print *, "AtA", at_row, "/", nex
if(mod(at_row, 10000) == 0) print *, "AtA", at_row, "/", nex
do i=1,N_det_ref
if(A_ind(i, at_row) == 0) exit
AtB(at_row) = AtB(at_row) + psi_non_ref_coef(A_ind(i, at_row), 1) * A_val(i, at_row)
@ -803,12 +804,12 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
enddo
do k=0,100000
! df $ fg OMP PARALLEL DO default(shared)
!$OMP PARALLEL DO default(shared)
do i=1,nex
x_new(i) = AtB(i)
enddo
! sdf $OMP PARALLEL DO default(shared) private(cx, i)
!$OMP PARALLEL DO default(shared) private(cx, i)
do a_col = 1, nex
cx = 0d0
do i=col_shortcut(a_col), col_shortcut(a_col) + N_col(a_col) - 1
@ -816,7 +817,7 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
end do
x_new(a_col) += cx
end do
! sdf $OMP END PARALLEL DO
!$OMP END PARALLEL DO
double precision :: norm_cas
norm_cas = 0d0
do i = 1, N_det_ref
@ -830,15 +831,37 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
t = t + X_new(j) * X_new(j)
end do
x_new = x_new / sqrt(norm_cas + t)
!t = (1d0 - norm_cas) / t
!x_new = x_new * sqrt(t)
!!!!!!!!!!!!!!
!B = 0d0
!do i=1, nex
! do j=1, N_det_ref
! if(A_ind(j, i) == 0) exit
! B(A_ind(j, i)) += A_val(j, i) * x(i)
! end do
!end do
!t = 0d0
!do i=1, size(B)
! t += B(i)**2
!end do
!print *, "NORMT", sqrt(t + norm_cas)
!x_new = x_new / sqrt(t + norm_cas)
!!!!!!!!!!
t = (1d0 / norm_cas - 1d0) / t
x_new = x_new * sqrt(t)
do j=1, size(X)
norm += (X_new(j) - X(j))**2
x(j) = x_new(j)
end do
!print *, "NORM X_new", t
if(mod(k, 1000) == 0) print *, "residu ", k, norm
if(mod(k, 50) == 0) then
print *, "residu ", k, norm, "norm t", sqrt(t)
end if
if(norm < 1d-16) exit
end do
print *, "CONVERGENCE : ", norm
@ -898,6 +921,18 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
END_PROVIDER
double precision function get_dij_index(II, i, Nint)
integer, intent(in) :: II, i, Nint
double precision, external :: get_dij
if(dabs(psi_ref_coef(II, 1)) > 1d-1) then
get_dij_index = psi_non_ref_coef(i, 1) / psi_ref_coef(II, 1)
else
get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint)
end if
end function
double precision function get_dij(det1, det2, Nint)
use bitmasks
implicit none

10
plugins/mrcepa0/dressing.irp.f
View File

@ -86,7 +86,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:)
integer :: mobiles(2), smallerlist
logical, external :: detEq, is_generable
double precision, external :: get_dij
double precision, external :: get_dij, get_dij_index
leng = max(N_det_generators, N_det_non_ref)
allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref))
@ -225,7 +225,9 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
do i_state=1,N_states
dIk(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(k_sd)), N_int) !!hIk * lambda_mrcc(i_state,idx_alpha(k_sd))
dIK(i_state) = get_dij_index(i_I, idx_alpha(k_sd), Nint)
!dIk(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(k_sd)), N_int) !!hIk * lambda_mrcc(i_state,idx_alpha(k_sd))
!dIk(i_state) = psi_non_ref_coef(idx_alpha(k_sd), i_state) / psi_ref_coef(i_I, i_state)
enddo
@ -264,7 +266,9 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
hIl = hij_mrcc(idx_alpha(l_sd),i_I)
! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl)
do i_state=1,N_states
dka(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(l_sd)), N_int) * phase * phase2 !hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2
dka(i_state) = get_dij_index(i_I, idx_alpha(l_sd), N_int) * phase * phase2
!dka(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(l_sd)), N_int) * phase * phase2 !hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2
!dka(i_state) = psi_non_ref_coef(idx_alpha(l_sd), i_state) / psi_ref_coef(i_I, i_state) * phase * phase2
enddo
endif