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renormalize x_new

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This commit is contained in:
Yann Garniron 2016-06-20 15:02:47 +02:00
parent c7f96406b3
commit df83a33cac
1 changed files with 19 additions and 3 deletions
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22
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -767,7 +767,10 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
end if
end do
if(a_col == at_row) t = (t + 1d0)! / 2d0
if(a_col == at_row) then
t = (t + 1d0)! / 2d0
!print *, a_col, t-1d0
end if
if(t /= 0d0) then
wk += 1
!AtA_ind(1, wk) = at_row
@ -814,16 +817,29 @@ BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
x_new(a_col) += cx
end do
! sdf $OMP END PARALLEL DO
double precision :: norm_cas
norm_cas = 0d0
do i = 1, N_det_ref
norm_cas += psi_ref_coef(i,1)**2
end do
norm = 0d0
t = 0d0
do j=1, size(X)
t = t + X_new(j) * X_new(j)
end do
x_new = x_new / sqrt(norm_cas + 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(norm < 1d-9) exit
if(norm < 1d-16) exit
end do
print *, "CONVERGENCE : ", norm