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Cleaning.

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v1j4y 2022-06-17 22:44:34 +02:00
parent 651b99b431
commit bb901fcada
2 changed files with 0 additions and 12 deletions
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8
src/csf/configuration_CI_sigma_helpers.irp.f
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@ -61,7 +61,6 @@ use bitmasks
! find out all pq holes possible ! find out all pq holes possible
nholes = 0 nholes = 0
! holes in SOMO ! holes in SOMO
!do i = 1,mo_num
do ii = 1,n_act_orb do ii = 1,n_act_orb
i = list_act(ii) i = list_act(ii)
if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
@ -71,7 +70,6 @@ use bitmasks
endif endif
end do end do
! holes in DOMO ! holes in DOMO
!do i = 1,mo_num
do ii = 1,n_act_orb do ii = 1,n_act_orb
i = list_act(ii) i = list_act(ii)
if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
@ -85,7 +83,6 @@ use bitmasks
listvmos = -1 listvmos = -1
vmotype = -1 vmotype = -1
nvmos = 0 nvmos = 0
!do i = 1,mo_num
do ii = 1,n_act_orb do ii = 1,n_act_orb
i = list_act(ii) i = list_act(ii)
if(IAND(Idomo,(IBSET(0_8,i-1))) .EQ. 0) then if(IAND(Idomo,(IBSET(0_8,i-1))) .EQ. 0) then
@ -323,12 +320,9 @@ END_PROVIDER
!call debug_spindet(Isomo,1) !call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1) !call debug_spindet(Idomo,1)
!print*,n_act_orb, "monum=",mo_num," n_core=",n_core_orb
! find out all pq holes possible ! find out all pq holes possible
nholes = 0 nholes = 0
! holes in SOMO ! holes in SOMO
!do i = 1,mo_num
do ii = 1,n_act_orb do ii = 1,n_act_orb
i = list_act(ii) i = list_act(ii)
if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
@ -338,7 +332,6 @@ END_PROVIDER
endif endif
end do end do
! holes in DOMO ! holes in DOMO
!do i = 1,mo_num
do ii = 1,n_act_orb do ii = 1,n_act_orb
i = list_act(ii) i = list_act(ii)
if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
@ -352,7 +345,6 @@ END_PROVIDER
listvmos = -1 listvmos = -1
vmotype = -1 vmotype = -1
nvmos = 0 nvmos = 0
!do i = 1,mo_num
do ii = 1,n_act_orb do ii = 1,n_act_orb
i = list_act(ii) i = list_act(ii)
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) !print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))

4
src/csf/obtain_I_foralpha.irp.f
View File

@ -146,7 +146,6 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
! holes in SOMO ! holes in SOMO
Isomo = psi_configuration(1,1,i) Isomo = psi_configuration(1,1,i)
Idomo = psi_configuration(1,2,i) Idomo = psi_configuration(1,2,i)
!do ii = 1,mo_num
do iii = 1,n_act_orb do iii = 1,n_act_orb
ii = list_act(iii) ii = list_act(iii)
if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
@ -156,7 +155,6 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
endif endif
end do end do
! holes in DOMO ! holes in DOMO
!do ii = 1,mo_num
do iii = 1,n_act_orb do iii = 1,n_act_orb
ii = list_act(iii) ii = list_act(iii)
if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
@ -339,7 +337,6 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
! holes in SOMO ! holes in SOMO
Isomo = psi_configuration(1,1,i) Isomo = psi_configuration(1,1,i)
Idomo = psi_configuration(1,2,i) Idomo = psi_configuration(1,2,i)
!do ii = 1,mo_num
do iii = 1,n_act_orb do iii = 1,n_act_orb
ii = list_act(iii) ii = list_act(iii)
if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
@ -349,7 +346,6 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
endif endif
end do end do
! holes in DOMO ! holes in DOMO
!do ii = 1,mo_num
do iii = 1,n_act_orb do iii = 1,n_act_orb
ii = list_act(iii) ii = list_act(iii)
if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then