LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-03 10:05:57 +01:00
Code Issues Releases Wiki Activity

fixed Davidson

Browse Source
This commit is contained in:
Anthony Scemama 2017-04-18 16:25:37 +02:00
parent 6b49eb5906
commit dc5e5f024d
1 changed files with 4 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
src/Determinants/spindeterminants.irp.f
View File

@ -1043,17 +1043,15 @@ subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_
integer(bit_kind), intent(in) :: spindet integer(bit_kind), intent(in) :: spindet
integer, intent(out) :: singles(size_buffer) integer, intent(out) :: singles(size_buffer)
integer, intent(out) :: n_singles integer, intent(out) :: n_singles
integer :: i integer :: i
integer(bit_kind) :: xorvec
integer :: degree integer :: degree
!DIR$ ATTRIBUTES ALIGN : 64 :: xorvec
include 'Utils/constants.include.F' include 'Utils/constants.include.F'
n_singles = 1 n_singles = 1
do i=1,size_buffer do i=1,size_buffer
degree = popcnt(xor( spindet, buffer(i) )) degree = popcnt(xor( spindet, buffer(i) ))
if ( degree == 2 ) then singles(n_singles) = idx(i)
singles(n_singles) = idx(i) if (degree == 2) then
n_singles = n_singles+1 n_singles = n_singles+1
endif endif
enddo enddo