LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Code Issues Releases Wiki Activity

Corrected print norm in mrcc

Browse Source
This commit is contained in:
Anthony Scemama 2017-03-06 13:20:02 +01:00
parent 9ae8a25ab0
commit 2edaf7acd2
1 changed files with 4 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

12
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -856,24 +856,20 @@ END_PROVIDER
f = 1.d0/norm
! f now contains 1/ <T.Psi_0|T.Psi_0>
norm = 1.d0
do i=1,N_det_ref
norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
norm = 0.d0
do i=1,N_det_non_ref
norm = norm + psi_non_ref_coef(i,s)*psi_non_ref_coef(i,s)
enddo
! norm now contains <Psi_SD|Psi_SD>
f = dsqrt(f*norm)
! f normalises T.Psi_0 such that (1+T)|Psi> is normalized
norm = norm*f
print *, 'norm of |T Psi_0> = ', dsqrt(norm)
norm = norm*f
if (dsqrt(norm) > 1.d0) then
stop 'Error : Norm of the SD larger than the norm of the reference.'
endif
do i=1,N_det_ref
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
enddo
do i=1,N_det_non_ref
rho_mrcc(i,s) = rho_mrcc(i,s) * f
enddo