LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-17 10:05:18 +02:00
Code Releases Activity

minor modifs in print_wf.irp.f

Browse Source
This commit is contained in:
Emmanuel Giner 2022-02-15 11:02:39 +01:00
parent a65902aa33
commit 173ea9eab1
1 changed files with 5 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/tools/print_wf.irp.f
View File

@ -32,8 +32,9 @@ subroutine routine
double precision :: norm_mono_a,norm_mono_b
double precision :: norm_mono_a_2,norm_mono_b_2
double precision :: norm_mono_a_pert_2,norm_mono_b_pert_2
double precision :: norm_mono_a_pert,norm_mono_b_pert
double precision :: norm_mono_a_pert,norm_mono_b_pert,norm_double_1
double precision :: delta_e,coef_2_2
norm_mono_a = 0.d0
norm_mono_b = 0.d0
norm_mono_a_2 = 0.d0
@ -42,6 +43,7 @@ subroutine routine
norm_mono_b_pert = 0.d0
norm_mono_a_pert_2 = 0.d0
norm_mono_b_pert_2 = 0.d0
norm_double_1 = 0.d0
do i = 1, min(N_det_print_wf,N_det)
print*,''
print*,'i = ',i
@ -93,6 +95,7 @@ subroutine routine
print*,'h1,p1 = ',h1,p1
print*,'s2',s2
print*,'h2,p2 = ',h2,p2
norm_double_1 += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1))
endif
print*,'<Ref| H |D_I> = ',hij
@ -109,6 +112,7 @@ subroutine routine
print*,''
print*,'L1 norm of mono alpha = ',norm_mono_a
print*,'L1 norm of mono beta = ',norm_mono_b
print*,'L1 norm of double exc = ',norm_double_1
print*, '---'
print*,'L2 norm of mono alpha = ',norm_mono_a_2
print*,'L2 norm of mono beta = ',norm_mono_b_2