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Fixed bugs in p q excitations.

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v1j4y 2022-12-02 11:30:05 +01:00
parent 6b1c85bec0
commit f79ee5faa8
1 changed files with 234 additions and 150 deletions
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384
src/csf/configuration_CI_sigma_helpers.irp.f
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@ -671,11 +671,21 @@ use bitmasks
Jdomo(jint) = IBSET(Jdomo(jint),jpos)
endif
do ii=1, N_int
Jcfg(i,1) = Jsomo(i)
Jcfg(i,2) = Jdomo(i)
enddo
call bitstring_to_list(Jcfg,listall,nelall,N_int)
Nsomo_J = nelall
! Check for Minimal alpha electrons (MS)
if(Nsomo_J.lt.MS)then
if(vmotype(j) == 1)then
Jsomo(jint) = IBCLR(Jsomo(jint),jpos)
else if(vmotype(j) == 2)then
Jdomo(jint) = IBCLR(Jdomo(jint),jpos)
endif
cycle
endif
@ -715,12 +725,19 @@ use bitmasks
endif
end do
if(pqAlreadyGenQ) cycle
if(pqAlreadyGenQ) then
if(vmotype(j) == 1)then
Jsomo(jint) = IBCLR(Jsomo(jint),jpos)
else if(vmotype(j) == 2)then
Jdomo(jint) = IBCLR(Jdomo(jint),jpos)
endif
cycle
endif
pqExistsQ = .FALSE.
if(.NOT. pqExistsQ) then
tableUniqueAlphas(p,q) = .TRUE.
tableUniqueAlphas(pp,qq) = .TRUE.
endif
@ -740,10 +757,13 @@ use bitmasks
!print *,tableUniqueAlphas(:,:)
! prune list of alphas
Isomo = Icfg(1,1)
Idomo = Icfg(1,2)
Jsomo = Icfg(1,1)
Jdomo = Icfg(1,2)
do i=1, N_int
Isomo(i) = iand(act_bitmask(i,1),psi_configuration(i,1,idxI))
Idomo(i) = iand(act_bitmask(i,1),psi_configuration(i,2,idxI))
Jsomo(i) = Isomo(i)
Jdomo(i) = Idomo(i)
enddo
NalphaIcfg = 0
do i = 1, nholes
pp = listholes(i)
@ -753,6 +773,7 @@ use bitmasks
Jsomo(iint) = IBCLR(Jsomo(iint),ipos)
else if(holetype(i) == 2)then
Jdomo(iint) = IBCLR(Jdomo(iint),ipos)
Jsomo(iint) = IBSET(Jsomo(iint),ipos)
endif
do j = 1, nvmos
@ -763,14 +784,28 @@ use bitmasks
Jsomo(jint) = IBSET(Jsomo(jint),jpos)
else if(vmotype(j) == 2)then
Jdomo(jint) = IBSET(Jdomo(jint),jpos)
Jsomo(jint) = IBCLR(Jsomo(jint),jpos)
endif
if(pp .EQ. qq) then
if(vmotype(j) == 1)then
Jsomo(jint) = IBCLR(Jsomo(jint),jpos)
else if(vmotype(j) == 2)then
Jdomo(jint) = IBCLR(Jdomo(jint),jpos)
endif
cycle
endif
if(pp .EQ. qq) cycle
if(tableUniqueAlphas(pp,qq)) then
do ii=1, N_int
Jcfg(i,1) = Jsomo(i)
Jcfg(i,2) = Jdomo(i)
enddo
call bitstring_to_list(Jcfg,listall,nelall,N_int)
Nsomo_J = nelall
if(Nsomo_J .ge. NSOMOMin) then
!print *," Idx = ",idxI, "p = ",pp, " q = ",qq," Jsomo=",Jsomo(1), " Jdomo=",IOR(Jdomo(1),ISHFT(1_8,n_core_orb)-1)
NalphaIcfg += 1
alphasIcfg_list(:,1,idxI,NalphaIcfg) = Jcfg(:,1)
if(n_core_orb .le. 63)then
@ -794,12 +829,14 @@ use bitmasks
Jsomo(jint) = IBCLR(Jsomo(jint),jpos)
else if(vmotype(j) == 2)then
Jdomo(jint) = IBCLR(Jdomo(jint),jpos)
Jsomo(jint) = IBSET(Jsomo(jint),jpos)
endif
end do
if(holetype(i) == 1)then
Jsomo(iint) = IBSET(Jsomo(iint),ipos)
else if(holetype(i) == 2)then
Jdomo(iint) = IBSET(Jdomo(iint),ipos)
Jsomo(iint) = IBCLR(Jsomo(iint),ipos)
endif
end do
@ -863,6 +900,7 @@ END_PROVIDER
integer,intent(in) :: idxI ! The id of the Ith CFG
integer(bit_kind),intent(in) :: Icfg(N_int,2)
integer(bit_kind) :: Jcfg(N_int,2)
integer,intent(out) :: NalphaIcfg
integer(bit_kind),intent(out) :: alphasIcfg(N_int,2,*)
logical,dimension(:,:),allocatable :: tableUniqueAlphas
@ -872,74 +910,84 @@ END_PROVIDER
integer :: nvmos
integer :: listvmos(mo_num)
integer :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
integer*8 :: Idomo
integer*8 :: Isomo
integer*8 :: Jdomo
integer*8 :: Jsomo
integer*8 :: diffSOMO
integer*8 :: diffDOMO
integer*8 :: xordiffSOMODOMO
integer(bit_kind) :: Idomo(N_int), Idomop(N_int), Idomoq(N_int)
integer(bit_kind) :: Isomo(N_int), Isomop(N_int), Isomoq(N_int)
integer(bit_kind) :: Jdomo(N_int), Jdomop(N_int), Jdomoq(N_int)
integer(bit_kind) :: Jsomo(N_int), Jsomop(N_int), Jsomoq(N_int)
integer(bit_kind) :: diffDOMO(N_int), xordiffSOMODOMO(N_int), diffSOMO(N_int)
integer :: ndiffSOMO
integer :: ndiffDOMO
integer :: nxordiffSOMODOMO
integer :: ndiffAll
integer :: i, ii
integer :: j, jj
integer :: iii, iint, jint, ipos, jpos
integer :: i_s, i_d
integer :: k, kk
integer :: kstart
integer :: kend
integer :: Nsomo_I
integer :: hole
integer :: p
integer :: q
integer :: Nsomo_I, Nsomo_J
integer :: hole, n_core_orb_64
integer :: p, pp, p_s
integer :: q, qq, q_s
integer :: countalphas
logical :: pqAlreadyGenQ
logical :: pqExistsQ
logical :: ppExistsQ
Isomo = iand(act_bitmask(1,1),Icfg(1,1))
Idomo = iand(act_bitmask(1,1),Icfg(1,2))
integer :: listall(N_int*bit_kind_size), nelall
do i=1, N_int
Isomo(i) = iand(act_bitmask(i,1),Icfg(i,1))
Idomo(i) = iand(act_bitmask(i,1),Icfg(i,2))
enddo
!print*,"Input cfg"
!call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1)
! find out all pq holes possible
nholes = 0
! holes in SOMO
do ii = 1,n_act_orb
i = list_act(ii)
if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = i
holetype(nholes) = 1
endif
end do
! holes in DOMO
do ii = 1,n_act_orb
i = list_act(ii)
if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = i
holetype(nholes) = 2
endif
end do
nholes = 0
call bitstring_to_list(Isomo,listall,nelall,N_int)
do iii=1,nelall
nholes += 1
listholes(nholes) = listall(iii)
holetype(nholes) = 1
end do
Nsomo_I = nelall
call bitstring_to_list(Idomo,listall,nelall,N_int)
do iii=1,nelall
if(listall(iii) .gt. n_core_orb)then
nholes += 1
listholes(nholes) = listall(iii)
holetype(nholes) = 2
endif
end do
! find vmos
listvmos = -1
vmotype = -1
nvmos = 0
do ii = 1,n_act_orb
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))))
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_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
end if
end do
! Take into account N_int
do ii = 1, n_act_orb
iii = list_act(ii)
iint = shiftr(iii-1,bit_kind_shift) + 1
ipos = iii-shiftl((iint-1),bit_kind_shift)-1
if(IAND(Idomo(iint),(IBSET(0_8,ipos))) .EQ. 0) then
if(IAND(Isomo(iint),(IBSET(0_8,ipos))) .EQ. 0) then
nvmos += 1
listvmos(nvmos) = iii
vmotype(nvmos) = 1
else if(POPCNT(IAND(Isomo(iint),(IBSET(0_8,ipos)))) .EQ. 1) then
nvmos += 1
listvmos(nvmos) = iii
vmotype(nvmos) = 2
end if
end if
end do
!print *,"Nvmo=",nvmos
!print *,listvmos
@ -948,10 +996,15 @@ END_PROVIDER
allocate(tableUniqueAlphas(mo_num,mo_num))
tableUniqueAlphas = .FALSE.
! Now find the allowed (p,q) excitations
do i=1, N_int
Isomo(i) = iand(act_bitmask(i,1),Icfg(i,1))
Idomo(i) = iand(act_bitmask(i,1),Icfg(i,2))
Jsomo(i) = Isomo(i)
Jdomo(i) = Idomo(i)
enddo
! Now find the allowed (p,q) excitations
Isomo = iand(act_bitmask(1,1),Icfg(1,1))
Idomo = iand(act_bitmask(1,1),Icfg(1,2))
Nsomo_I = POPCNT(Isomo)
if(Nsomo_I .EQ. 0) then
kstart = 1
else
@ -971,41 +1024,40 @@ END_PROVIDER
!enddo
do i = 1,nholes
p = listholes(i)
pp = listholes(i)
iint = shiftr(pp-1,bit_kind_shift) + 1
ipos = pp-shiftl((iint-1),bit_kind_shift)-1
if(holetype(i) == 1)then
Jsomo(iint) = IBCLR(Jsomo(iint),ipos)
else if(holetype(i) == 2)then
Jdomo(iint) = IBCLR(Jdomo(iint),ipos)
endif
do j = 1,nvmos
q = listvmos(j)
if(p .EQ. q) cycle
if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
! SOMO -> VMO
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1)
Jdomo = Idomo
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
kend = idxI-1
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
! SOMO -> SOMO
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBSET(Idomo,q-1)
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
kend = idxI-1
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
! DOMO -> VMO
Jsomo = IBSET(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1)
kstart = cfg_seniority_index(Nsomo_I)
kend = idxI-1
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then
! DOMO -> SOMO
Jsomo = IBSET(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1)
Jdomo = IBSET(Jdomo,q-1)
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
kend = idxI-1
else
print*,"Something went wrong in obtain_associated_alphaI"
qq = listvmos(j)
jint = shiftr(qq-1,bit_kind_shift) + 1
jpos = qq-shiftl((iint-1),bit_kind_shift)-1
if(vmotype(j) == 1)then
Jsomo(jint) = IBSET(Jsomo(jint),jpos)
else if(vmotype(j) == 2)then
Jdomo(jint) = IBSET(Jdomo(jint),jpos)
endif
do ii=1, N_int
Jcfg(i,1) = Jsomo(i)
Jcfg(i,2) = Jdomo(i)
enddo
call bitstring_to_list(Jcfg,listall,nelall,N_int)
Nsomo_J = nelall
if(pp .EQ. qq) then
if(vmotype(j) == 1)then
Jsomo(jint) = IBCLR(Jsomo(jint),jpos)
else if(vmotype(j) == 2)then
Jdomo(jint) = IBCLR(Jdomo(jint),jpos)
endif
cycle
endif
! Again, we don't have to search from 1
@ -1016,14 +1068,21 @@ END_PROVIDER
pqAlreadyGenQ = .FALSE.
! First check if it can be generated before
do k = kstart, kend
diffSOMO = IEOR(Jsomo,iand(act_bitmask(1,1),psi_configuration(1,1,k)))
ndiffSOMO = POPCNT(diffSOMO)
ndiffSOMO = 0
ndiffDOMO = 0
nxordiffSOMODOMO = 0
do ii = 1, N_int
Jsomo = Jcfg(ii,1)
Jdomo = Jcfg(ii,2)
diffSOMO = IEOR(Jsomo,iand(reunion_of_act_virt_bitmask(ii,1),psi_configuration(ii,1,k)))
ndiffSOMO += POPCNT(diffSOMO(ii))
diffDOMO = IEOR(Jdomo,iand(reunion_of_act_virt_bitmask(ii,2),psi_configuration(ii,2,k)))
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO += POPCNT(diffDOMO(ii))
nxordiffSOMODOMO += POPCNT(xordiffSOMODOMO(ii))
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
end do
if((ndiffSOMO .NE. 0) .AND. (ndiffSOMO .NE. 2)) cycle
diffDOMO = IEOR(Jdomo,iand(act_bitmask(1,1),psi_configuration(1,2,k)))
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
!if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
if((ndiffSOMO+ndiffDOMO) .EQ. 0) then
pqAlreadyGenQ = .TRUE.
@ -1033,19 +1092,20 @@ END_PROVIDER
if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
pqAlreadyGenQ = .TRUE.
!EXIT
!ppExistsQ = .TRUE.
!print *,i,k,ndiffSOMO,ndiffDOMO
!call debug_spindet(Jsomo,1)
!call debug_spindet(Jdomo,1)
!call debug_spindet(iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)),1)
!call debug_spindet(iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)),1)
EXIT
endif
end do
!print *,"(,",p,",",q,")",pqAlreadyGenQ
if(pqAlreadyGenQ) cycle
if(pqAlreadyGenQ) then
if(vmotype(j) == 1)then
Jsomo(jint) = IBCLR(Jsomo(jint),jpos)
else if(vmotype(j) == 2)then
Jdomo(jint) = IBCLR(Jdomo(jint),jpos)
endif
cycle
endif
pqExistsQ = .FALSE.
! now check if this exists in the selected list
@ -1066,53 +1126,67 @@ END_PROVIDER
!call debug_spindet(Jsomo,1)
!call debug_spindet(Jdomo,1)
endif
if(vmotype(j) == 1)then
Jsomo(jint) = IBCLR(Jsomo(jint),jpos)
else if(vmotype(j) == 2)then
Jdomo(jint) = IBCLR(Jdomo(jint),jpos)
endif
end do
if(holetype(i) == 1)then
Jsomo(iint) = IBSET(Jsomo(iint),ipos)
else if(holetype(i) == 2)then
Jdomo(iint) = IBSET(Jdomo(iint),ipos)
endif
end do
!print *,tableUniqueAlphas(:,:)
! prune list of alphas
Isomo = Icfg(1,1)
Idomo = Icfg(1,2)
Jsomo = Icfg(1,1)
Jdomo = Icfg(1,2)
do i=1, N_int
Isomo(i) = iand(act_bitmask(i,1),Icfg(i,1))
Idomo(i) = iand(act_bitmask(i,1),Icfg(i,2))
Jsomo(i) = Isomo(i)
Jdomo(i) = Idomo(i)
enddo
NalphaIcfg = 0
do i = 1, nholes
p = listholes(i)
do j = 1, nvmos
q = listvmos(j)
if(p .EQ. q) cycle
if(tableUniqueAlphas(p,q)) then
if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
! SOMO -> VMO
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1)
Jdomo = Idomo
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
! SOMO -> SOMO
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBSET(Idomo,q-1)
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
! DOMO -> VMO
Jsomo = IBSET(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1)
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then
! DOMO -> SOMO
Jsomo = IBSET(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1)
Jdomo = IBSET(Jdomo,q-1)
else
print*,"Something went wrong in obtain_associated_alphaI"
endif
pp = listholes(i)
iint = shiftr(pp-1,bit_kind_shift) + 1
ipos = pp-shiftl((iint-1),bit_kind_shift)-1
if(holetype(i) == 1)then
Jsomo(iint) = IBCLR(Jsomo(iint),ipos)
else if(holetype(i) == 2)then
Jdomo(iint) = IBCLR(Jdomo(iint),ipos)
endif
do j = 1, nvmos
qq = listvmos(j)
jint = shiftr(qq-1,bit_kind_shift) + 1
jpos = qq-shiftl((iint-1),bit_kind_shift)-1
if(vmotype(j) == 1)then
Jsomo(jint) = IBSET(Jsomo(jint),jpos)
else if(vmotype(j) == 2)then
Jdomo(jint) = IBSET(Jdomo(jint),jpos)
endif
if(pp .EQ. qq) cycle
if(tableUniqueAlphas(pp,qq)) then
! SOMO
NalphaIcfg += 1
!print *,i,j,"|",NalphaIcfg
alphasIcfg(1,1,NalphaIcfg) = Jsomo
alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
alphasIcfg_list(:,1,idxI,NalphaIcfg) = Jcfg(:,1)
if(n_core_orb .le. 63)then
alphasIcfg_list(1,2,idxI,NalphaIcfg) = IOR(Jcfg(1,2),ISHFT(1_8,n_core_orb)-1)
else
n_core_orb_64 = n_core_orb
do ii=1,N_int
if(n_core_orb_64 .gt. 0)then
alphasIcfg_list(ii,2,idxI,NalphaIcfg) = IOR(Jcfg(ii,2),ISHFT(1_8,n_core_orb_64)-1)
else
alphasIcfg_list(ii,2,idxI,NalphaIcfg) = Jcfg(ii,2)
endif
n_core_orb_64 = ISHFT(n_core_orb_64,-6)
end do
endif
!print *,"I = ",idxI, " Na=",NalphaIcfg," - ",Jsomo, IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
endif
end do
@ -1123,12 +1197,22 @@ END_PROVIDER
Isomo = iand(act_bitmask(1,1),Icfg(1,1))
Idomo = iand(act_bitmask(1,1),Icfg(1,2))
do k = 1, idxI-1
diffSOMO = IEOR(Isomo,iand(act_bitmask(1,1),psi_configuration(1,1,k)))
diffDOMO = IEOR(Idomo,iand(act_bitmask(1,1),psi_configuration(1,2,k)))
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffSOMO = POPCNT(diffSOMO)
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
do ii=1,N_int
diffSOMO = IEOR(Icfg(ii,1),iand(act_bitmask(ii,1),psi_configuration(ii,1,k)))
ndiffSOMO += POPCNT(diffSOMO(ii))
end do
! ndiffSOMO cannot be 0 (I /= k)
! if ndiffSOMO /= 2 then it has to be greater than 2 and hense
! this Icfg could not have been generated before.
if (ndiffSOMO /= 2) cycle
ndiffDOMO = 0
nxordiffSOMODOMO = 0
do ii=1,N_int
diffDOMO = IEOR(Icfg(ii,2),iand(act_bitmask(ii,1),psi_configuration(ii,2,k)))
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO += POPCNT(diffDOMO(ii))
nxordiffSOMODOMO += POPCNT(xordiffSOMODOMO(ii))
end do
if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
ppExistsQ = .TRUE.
EXIT
@ -1141,8 +1225,8 @@ END_PROVIDER
!print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg
!call debug_spindet(Idomo,1)
!call debug_spindet(Jdomo,1)
alphasIcfg(1,1,NalphaIcfg) = Icfg(1,1)
alphasIcfg(1,2,NalphaIcfg) = Icfg(1,2)
alphasIcfg_list(:,1,idxI,NalphaIcfg) = Icfg(:,1)
alphasIcfg_list(:,2,idxI,NalphaIcfg) = Icfg(:,2)
endif
end subroutine