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Corrected bug in Slater rules (64th MO)

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This commit is contained in:
Anthony Scemama 2016-01-25 22:17:55 +01:00
parent 4696e3d5a9
commit a78852b96a
1 changed files with 8 additions and 7 deletions
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15
src/Determinants/slater_rules.irp.f
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@ -211,10 +211,10 @@ subroutine get_double_excitation(det1,det2,exc,phase,Nint)
ASSERT (low > 0)
j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
n = iand(low,bit_kind_size-1) ! mod(low,bit_kind_size)
n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size)
ASSERT (high > 0)
k = ishft(high-1,-bit_kind_shift)+1
m = iand(high,bit_kind_size-1)
m = iand(high-1,bit_kind_size-1)+1
if (j==k) then
nperm = nperm + popcnt(iand(det1(j,ispin), &
@ -237,10 +237,10 @@ subroutine get_double_excitation(det1,det2,exc,phase,Nint)
ASSERT (low > 0)
j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
n = iand(low,bit_kind_size-1) ! mod(low,bit_kind_size)
n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size)
ASSERT (high > 0)
k = ishft(high-1,-bit_kind_shift)+1
m = iand(high,bit_kind_size-1)
m = iand(high-1,bit_kind_size-1)+1
if (j==k) then
nperm = nperm + popcnt(iand(det1(j,ispin), &
@ -328,15 +328,16 @@ subroutine get_mono_excitation(det1,det2,exc,phase,Nint)
ASSERT (low > 0)
j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
n = iand(low,bit_kind_size-1) ! mod(low,bit_kind_size)
n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size)
ASSERT (high > 0)
k = ishft(high-1,-bit_kind_shift)+1
m = iand(high,bit_kind_size-1)
m = iand(high-1,bit_kind_size-1)+1
if (j==k) then
nperm = popcnt(iand(det1(j,ispin), &
iand(ibset(0_bit_kind,m-1)-1_bit_kind,ibclr(-1_bit_kind,n)+1_bit_kind)))
else
nperm = nperm + popcnt(iand(det1(k,ispin),ibset(0_bit_kind,m-1)-1_bit_kind)) +&
nperm = nperm + &
popcnt(iand(det1(k,ispin),ibset(0_bit_kind,m-1)-1_bit_kind)) +&
popcnt(iand(det1(j,ispin),ibclr(-1_bit_kind,n)+1_bit_kind))
do i=j+1,k-1
nperm = nperm + popcnt(det1(i,ispin))