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IBSET integer 8 in org file

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Anthony Scemama 2021-02-01 20:50:46 +01:00
parent 0e50ff9149
commit 347889d2fb
1 changed files with 5 additions and 5 deletions
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10
src/determinants/configuration_CI_sigma_helpers.org
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@ -66,7 +66,7 @@ the input determinant \(|D_I\rangle\).
nholes = 0 nholes = 0
! holes in SOMO ! holes in SOMO
do i = n_core_orb+1,n_core_orb + n_act_orb do i = n_core_orb+1,n_core_orb + n_act_orb
if(POPCNT(IAND(Isomo,IBSET(0,i-1))) .EQ. 1) then if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
nholes += 1 nholes += 1
listholes(nholes) = i listholes(nholes) = i
holetype(nholes) = 1 holetype(nholes) = 1
@ -74,7 +74,7 @@ the input determinant \(|D_I\rangle\).
end do end do
! holes in DOMO ! holes in DOMO
do i = n_core_orb+1,n_core_orb + n_act_orb do i = n_core_orb+1,n_core_orb + n_act_orb
if(POPCNT(IAND(Idomo,IBSET(0,i-1))) .EQ. 1) then if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
nholes += 1 nholes += 1
listholes(nholes) = i listholes(nholes) = i
holetype(nholes) = 2 holetype(nholes) = 2
@ -86,12 +86,12 @@ the input determinant \(|D_I\rangle\).
vmotype = -1 vmotype = -1
nvmos = 0 nvmos = 0
do i = n_core_orb+1,n_core_orb + n_act_orb do i = n_core_orb+1,n_core_orb + n_act_orb
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0,i-1)))), POPCNT(IAND(Idomo,(IBSET(0,i-1)))) !print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
if(POPCNT(IAND(Isomo,(IBSET(0,i-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0,i-1)))) .EQ. 0) then if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0) then
nvmos += 1 nvmos += 1
listvmos(nvmos) = i listvmos(nvmos) = i
vmotype(nvmos) = 1 vmotype(nvmos) = 1
else if(POPCNT(IAND(Isomo,(IBSET(0,i-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0,i-1)))) .EQ. 0 ) then else if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0 ) then
nvmos += 1 nvmos += 1
listvmos(nvmos) = i listvmos(nvmos) = i
vmotype(nvmos) = 2 vmotype(nvmos) = 2