LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-03 18:16:12 +01:00
Code Issues Releases Wiki Activity

Fixed Travis

Browse Source
This commit is contained in:
Anthony Scemama 2017-02-01 21:52:37 +01:00
parent ca6672c250
commit 245a2a90ed
1 changed files with 2 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
View File

@ -263,9 +263,8 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
time = omp_get_wtime()
print "(A, 4(E15.7), 4(I9))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
if (dabs(eqt/avg) < relative_error) then
relative_error = 0.d0
pt2(1) = avg
exit
exit pullLoop
endif
end if
end do pullLoop
@ -398,16 +397,13 @@ subroutine get_filling_teeth(computed, tbc)
call get_last_full_tooth(computed, last_full)
if(last_full /= 0) then
if (tbc(0) > size(tbc) - first_det_of_teeth(last_full+1) -2) then
return
endif
k = tbc(0)+1
do j=1,first_det_of_teeth(last_full+1)-1
if(.not.(computed(j))) then
tbc(k) = j
k=k+1
computed(j) = .true.
! print *, "filled ", j, "to reach tooth", last_full, "ending at", first_det_of_teeth(last_full+1)
if (k>size_tbc) exit
end if
end do
tbc(0) = k-1