LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Code Issues Releases Wiki Activity

Print in QMC

Browse Source
This commit is contained in:
Anthony Scemama 2015-11-16 20:14:25 +01:00
parent 1e336aeca1
commit 1d2631f7df
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
plugins/QmcChem/target_pt2_qmc.irp.f
View File

@ -62,7 +62,7 @@ program e_curve
endif endif
enddo enddo
call compute_energy(psi_bilinear_matrix_values_save,E,m,norm) call compute_energy(psi_bilinear_matrix_values_save,E,m,norm)
print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F12.6)', norm_sort(n), m, & print '(E9.1,2X,I8,2X,F10.2,2X,F10.6,2X,F12.6)', norm_sort(n), m, &
dble( elec_alpha_num**3 + elec_alpha_num**2 * m ) / & dble( elec_alpha_num**3 + elec_alpha_num**2 * m ) / &
dble( elec_alpha_num**3 + elec_alpha_num**2 * n ), norm, E dble( elec_alpha_num**3 + elec_alpha_num**2 * n ), norm, E
if (E < target_energy) then if (E < target_energy) then