LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 12:23:48 +01:00
Code Issues Releases Wiki Activity

pt2_stoch

Browse Source
This commit is contained in:
Anthony Scemama 2017-04-12 15:08:41 +02:00
parent d89cbacca5
commit 174144f357
2 changed files with 2 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
plugins/Full_CI_ZMQ/pt2_stoch.irp.f
View File

@ -23,7 +23,7 @@ subroutine run
threshold_selectors = 1.d0
threshold_generators = 1d0
relative_error = 1.d-4
relative_error = 1.d-3
call ZMQ_pt2(pt2, relative_error)
print *, 'Final step'
print *, 'N_det = ', N_det

4
plugins/Full_CI_ZMQ/selection.irp.f
View File

@ -543,9 +543,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
delta_E = E0(istate) - Hii
val = mat(istate, p1, p2) + mat(istate, p1, p2)
tmp = dsqrt(delta_E * delta_E + val * val)
if (delta_E < 0.d0) then
tmp = -tmp
endif
delta_E = dabs(delta_E)
e_pert = 0.5d0 * ( tmp - delta_E)
pt2(istate) = pt2(istate) + e_pert
max_e_pert = min(e_pert,max_e_pert)