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MRCC convergence

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This commit is contained in:
Anthony Scemama 2016-09-13 09:37:58 +02:00
parent 3ef5c490ef
commit df72e480ca
1 changed files with 22 additions and 10 deletions
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32
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -783,6 +783,9 @@ END_PROVIDER
x(i) = AtB(i)
enddo
double precision :: factor, resold
factor = 1.d0
resold = huge(1.d0)
do k=0,100000
!$OMP PARALLEL default(shared) private(cx, i, j, a_col)
@ -798,7 +801,7 @@ END_PROVIDER
do i=col_shortcut(a_col), col_shortcut(a_col) + N_col(a_col) - 1
cx = cx + x(AtA_ind(i)) * AtA_val(i)
end do
x_new(a_col) = AtB(a_col) + cx
x_new(a_col) = AtB(a_col) + cx * factor
end do
!$OMP END DO
@ -806,15 +809,24 @@ END_PROVIDER
res = 0.d0
do a_col=1,nex
do j=1,N_det_non_ref
i = A_ind(j,a_col)
if (i==0) exit
rho_mrcc(i,s) = rho_mrcc(i,s) + A_val(j,a_col) * X_new(a_col)
enddo
res = res + (X_new(a_col) - X(a_col))**2
X(a_col) = X_new(a_col)
res = res + (X_new(a_col) - X(a_col))*(X_new(a_col) - X(a_col))
end do
if (res < resold) then
do a_col=1,nex
do j=1,N_det_non_ref
i = A_ind(j,a_col)
if (i==0) exit
rho_mrcc(i,s) = rho_mrcc(i,s) + A_val(j,a_col) * X_new(a_col)
enddo
X(a_col) = X_new(a_col)
end do
! factor = 1.d0
else
factor = -factor * 0.5d0
endif
resold = res
if(mod(k, 100) == 0) then
print *, "res", k, res
end if
@ -842,8 +854,8 @@ END_PROVIDER
endif
f = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
! Avoid numerical instabilities
f = min(f,10.d0)
f = max(f,-10.d0)
f = min(f,2.d0)
f = max(f,-2.d0)
norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
rho_mrcc(i,s) = f
enddo