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Anthony Scemama 2021-02-01 17:30:56 +01:00
parent 9a5458cc3f
commit 081f8a67ab
2 changed files with 20 additions and 18 deletions
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36
src/determinants/configuration_CI_sigma_helpers.irp.f
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@ -48,7 +48,7 @@
nholes = 0
! holes in SOMO
do i = n_core_orb+1,n_core_orb + n_act_orb
if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
if(POPCNT(IAND(Isomo,IBSET(0,i-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = i
holetype(nholes) = 1
@ -56,7 +56,7 @@
end do
! holes in DOMO
do i = n_core_orb+1,n_core_orb + n_act_orb
if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
if(POPCNT(IAND(Idomo,IBSET(0,i-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = i
holetype(nholes) = 2
@ -69,11 +69,11 @@
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_8,i-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0) then
if(POPCNT(IAND(Isomo,(IBSET(0,i-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0,i-1)))) .EQ. 0) then
nvmos += 1
listvmos(nvmos) = i
vmotype(nvmos) = 1
else if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0 ) then
else if(POPCNT(IAND(Isomo,(IBSET(0,i-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0,i-1)))) .EQ. 0 ) then
nvmos += 1
listvmos(nvmos) = i
vmotype(nvmos) = 2
@ -127,11 +127,11 @@
pqAlreadyGenQ = .FALSE.
! First check if it can be generated before
do k = 1, idxI-1
diffSOMO = XOR(Jsomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
diffDOMO = XOR(Jdomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
diffSOMO = IEOR(Jsomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
diffDOMO = IEOR(Jdomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
ndiffSOMO = POPCNT(diffSOMO)
ndiffDOMO = POPCNT(diffDOMO)
if(POPCNT(XOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
pqAlreadyGenQ = .TRUE.
!print *,i,k,ndiffSOMO,ndiffDOMO
!call debug_spindet(Jsomo,1)
@ -147,8 +147,8 @@
pqExistsQ = .FALSE.
! now check if this exists in the selected list
do k = idxI, N_configuration
diffSOMO = XOR(OR(reunion_of_act_virt_bitmask(1,1),Jsomo),psi_configuration(1,1,k))
diffDOMO = XOR(OR(reunion_of_act_virt_bitmask(1,1),Jdomo),psi_configuration(1,2,k))
diffSOMO = IEOR(OR(reunion_of_act_virt_bitmask(1,1),Jsomo),psi_configuration(1,1,k))
diffDOMO = IEOR(OR(reunion_of_act_virt_bitmask(1,1),Jdomo),psi_configuration(1,2,k))
ndiffSOMO = POPCNT(diffSOMO)
ndiffDOMO = POPCNT(diffDOMO)
if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
@ -254,18 +254,18 @@ subroutine obtain_connected_I_foralpha(Ialpha, connectedI, nconnectedI, excitati
Isomo = Ialpha(1,1)
Idomo = Ialpha(1,2)
do i=1,N_configuration
diffSOMO = XOR(Isomo,psi_configuration(1,1,i))
diffDOMO = XOR(Idomo,psi_configuration(1,2,i))
diffSOMO = IEOR(Isomo,psi_configuration(1,1,i))
diffDOMO = IEOR(Idomo,psi_configuration(1,2,i))
ndiffSOMO = POPCNT(diffSOMO)
ndiffDOMO = POPCNT(diffDOMO)
if(POPCNT(XOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
select case(ndiffDOMO)
case (0)
! SOMO -> VMO
excitationTypes(nconnectedI) = 3
Jsomo = XOR(Isomo, psi_configuration(1,1,i))
Jsomo = IEOR(Isomo, psi_configuration(1,1,i))
p = TRAILZ(iand(Jsomo,Isomo))
q = TRAILZ(iand(Jsomo,psi_configuration(1,1,i)))
case (1)
@ -277,22 +277,22 @@ subroutine obtain_connected_I_foralpha(Ialpha, connectedI, nconnectedI, excitati
if(nsomoI .GT. nsomoalpha) then
! DOMO -> VMO
excitationTypes(nconnectedI) = 2
Jdomo = XOR(Idomo, psi_configuration(1,2,i))
Jsomo = XOR(Jdomo,XOR(Isomo, psi_configuration(1,1,i)))
Jdomo = IEOR(Idomo, psi_configuration(1,2,i))
Jsomo = IEOR(Jdomo,IEOR(Isomo, psi_configuration(1,1,i)))
p = TRAILZ(Jdomo)
q = TRAILZ(Jsomo)
else
! SOMO -> SOMO
excitationTypes(nconnectedI) = 1
Jdomo = XOR(Idomo, psi_configuration(1,2,i))
Jsomo = XOR(Jdomo,XOR(Isomo, psi_configuration(1,1,i)))
Jdomo = IEOR(Idomo, psi_configuration(1,2,i))
Jsomo = IEOR(Jdomo,IEOR(Isomo, psi_configuration(1,1,i)))
q = TRAILZ(Jdomo)
p = TRAILZ(Jsomo)
end if
case (2)
! DOMO -> SOMO
excitationTypes(nconnectedI) = 4
Jdomo = XOR(Idomo, psi_configuration(1,2,i))
Jdomo = IEOR(Idomo, psi_configuration(1,2,i))
p = TRAILZ(iand(Jdomo,Idomo))
q = TRAILZ(iand(Jdomo,psi_configuration(1,2,i)))
case default

2
src/determinants/configuration_CI_sigma_helpers.org
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@ -111,6 +111,8 @@ the input determinant \(|D_I\rangle\).
!print *,"Isomo"
!call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1)
! TODO cfg_seniority_index
do i = 1,nholes
p = listholes(i)
do j = 1,nvmos