LCPQ/quantum_package
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Patched apply_hole for temporary recompilation

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This commit is contained in:
Anthony Scemama 2016-09-11 22:42:05 +02:00
parent 2094dbaef4
commit fac640e39c
2 changed files with 6 additions and 6 deletions
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8
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -694,9 +694,9 @@ END_PROVIDER
allocate(lref(N_det_non_ref))
lref = 0
do II = 1, N_det_ref
call apply_hole(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
if(.not. ok) cycle
call apply_particle(myMask, pp_exists(1, pp), myDet, ok, N_int)
call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
if(.not. ok) cycle
ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
if(ind /= -1) then
@ -1054,7 +1054,7 @@ integer function excCmp(exc1, exc2)
end function
subroutine apply_hole(det, exc, res, ok, Nint)
subroutine apply_hole_local(det, exc, res, ok, Nint)
use bitmasks
implicit none
integer, intent(in) :: Nint
@ -1089,7 +1089,7 @@ subroutine apply_hole(det, exc, res, ok, Nint)
end subroutine
subroutine apply_particle(det, exc, res, ok, Nint)
subroutine apply_particle_local(det, exc, res, ok, Nint)
use bitmasks
implicit none
integer, intent(in) :: Nint

4
plugins/mrcepa0/dressing.irp.f
View File

@ -25,13 +25,13 @@ use bitmasks
iproc = omp_get_thread_num() + 1
if(mod(gen, 1000) == 0) print *, "mrcc ", gen, "/", N_det_generators
do h=1, hh_shortcut(0)
call apply_hole(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
call apply_hole_local(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
if(.not. ok) cycle
omask = 0_bit_kind
if(hh_exists(1, h) /= 0) omask = mask
n = 1
do p=hh_shortcut(h), hh_shortcut(h+1)-1
call apply_particle(mask, pp_exists(1, p), buf(1,1,n), ok, N_int)
call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int)
if(ok) n = n + 1
if(n > N_det_non_ref) stop "MRCC..."
end do