From 347889d2fbd4b7080e292dad779cd4e45f516bb4 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 1 Feb 2021 20:50:46 +0100 Subject: [PATCH] IBSET integer 8 in org file --- src/determinants/configuration_CI_sigma_helpers.org | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/determinants/configuration_CI_sigma_helpers.org b/src/determinants/configuration_CI_sigma_helpers.org index fc489337..9ad80bb0 100644 --- a/src/determinants/configuration_CI_sigma_helpers.org +++ b/src/determinants/configuration_CI_sigma_helpers.org @@ -66,7 +66,7 @@ the input determinant \(|D_I\rangle\). nholes = 0 ! holes in SOMO 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 listholes(nholes) = i holetype(nholes) = 1 @@ -74,7 +74,7 @@ the input determinant \(|D_I\rangle\). end do ! holes in DOMO 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 listholes(nholes) = i holetype(nholes) = 2 @@ -86,12 +86,12 @@ the input determinant \(|D_I\rangle\). vmotype = -1 nvmos = 0 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)))) - if(POPCNT(IAND(Isomo,(IBSET(0,i-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0,i-1)))) .EQ. 0) then + !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_8,i-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0) then nvmos += 1 listvmos(nvmos) = i 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 listvmos(nvmos) = i vmotype(nvmos) = 2