LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-29 08:24:51 +02:00
Code Issues Releases Wiki Activity

working

Browse Source
This commit is contained in:
Yann Garniron 2017-01-04 14:44:18 +01:00
parent d1e52144d3
commit 5f21ec66e2
1 changed files with 20 additions and 14 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

34
plugins/Full_CI_ZMQ/fci_zmq.irp.f
View File

@ -260,22 +260,27 @@ subroutine ZMQ_pt2(pt2)
integer :: tooth
!-8.091550677158776E-003
call get_first_tooth(computed, tooth)
print *, "TOOTH ", tooth
!print *, "TOOTH ", tooth
!!! ASSERT
do i=1,first_det_of_teeth(tooth)-1
if(not(computed(i))) stop "deter non calc"
end do
logical :: ok
ok = .false.
do i=first_det_of_teeth(tooth), first_det_of_teeth(tooth+1)-1
if(not(computed(i))) ok = .true.
end do
if(not(ok)) stop "not OK..."
!do i=1,first_det_of_teeth(tooth)
! if(not(computed(i))) stop "deter non calc"
!end do
!logical :: ok
!ok = .false.
!do i=first_det_of_teeth(tooth), first_det_of_teeth(tooth+1)
! if(not(computed(i))) ok = .true.
!end do
!if(not(ok)) stop "not OK..."
!!!!!
double precision :: prop
if(Nabove(tooth) >= 30) then
E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - cweight(first_det_of_teeth(tooth)-1))
!print *, "preprop ", prop, weight(first_det_of_teeth(tooth))
prop = prop / weight(first_det_of_teeth(tooth))
!print *, "prop", prop
E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop
avg = E0 + (sumabove(tooth) / Nabove(tooth))
eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
time = omp_get_wtime()
@ -535,7 +540,7 @@ subroutine get_first_tooth(computed, first_teeth)
end do
do i=comb_teeth, 1, -1
if(first_det_of_teeth(i) <= first_teeth) then
if(first_det_of_teeth(i) < first_teeth) then
first_teeth = i
exit
end if
@ -630,7 +635,7 @@ end subroutine
comb_step = 1d0/dfloat(comb_teeth)
do i=1,N_det_generators
if(weight(i)/norm_left < comb_step/1d1) then
if(weight(i)/norm_left < comb_step/2d0) then
first_det_of_comb = i
exit
end if
@ -639,12 +644,13 @@ end subroutine
comb_step = 1d0 / dfloat(comb_teeth) * (1d0 - cweight(first_det_of_comb-1))
stato = 1d0 - comb_step + 1d-5
stato = 1d0 - comb_step! + 1d-5
do i=comb_teeth, 1, -1
first_det_of_teeth(i) = pt2_find(stato, cweight)
stato -= comb_step
end do
first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
first_det_of_teeth(1) = first_det_of_comb
if(first_det_of_teeth(1) /= first_det_of_comb) stop "comb provider"
END_PROVIDER