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Working on fixing n_int.

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v1j4y 2022-11-03 15:29:57 +01:00
parent 7618a9202b
commit 347f716294
5 changed files with 917 additions and 202 deletions
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376
src/csf/configuration_CI_sigma_helpers.irp.f
View File

@ -12,6 +12,7 @@ use bitmasks
integer :: idxI ! The id of the Ith CFG
integer(bit_kind) :: Icfg(N_int,2)
integer(bit_kind) :: Jcfg(N_int,2)
integer :: NalphaIcfg
logical,dimension(:,:),allocatable :: tableUniqueAlphas
integer :: listholes(mo_num)
@ -20,10 +21,10 @@ use bitmasks
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 :: Idomo, Idomop, Idomoq
integer*8 :: Isomo, Isomop, Isomoq
integer*8 :: Jdomo, Jdomop, Jdomoq
integer*8 :: Jsomo, Jsomop, Jsomoq
integer*8 :: diffSOMO
integer*8 :: diffDOMO
integer*8 :: xordiffSOMODOMO
@ -31,20 +32,21 @@ use bitmasks
integer :: ndiffDOMO
integer :: nxordiffSOMODOMO
integer :: ndiffAll
integer :: i,ii
integer :: j,jj
integer :: i,ii,iii
integer :: j,jj, 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
integer*8 :: MS
integer :: listall(N_int*bit_kind_size), nelall
double precision :: t0, t1
call wall_time(t0)
@ -57,6 +59,9 @@ use bitmasks
do idxI = 1, N_configuration
Icfg = psi_configuration(:,:,idxI)
Jcfg = psi_configuration(:,:,idxI)
!print *," Jcfg somo=",Jcfg(1,1), " ", Jcfg(2,1)
!print *," Jcfg domo=",Jcfg(1,2), " ", Jcfg(2,2)
Isomo = iand(act_bitmask(1,1),Icfg(1,1))
Idomo = iand(act_bitmask(1,1),Icfg(1,2))
@ -64,20 +69,47 @@ use bitmasks
! 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
!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
call bitstring_to_list(psi_configuration(1,1,idxI),listall,nelall,N_int)
!print *,'list somo'
do iii=1,nelall
nholes += 1
listholes(nholes) = i
listholes(nholes) = listall(iii)
!print *,listall(iii)
holetype(nholes) = 1
endif
end do
Nsomo_I = nelall
! 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
!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
!do iii=1,N_int
! print *,' iii=',iii, psi_configuration(iii,2,idxI), ' idxI=',idxI
!end do
call bitstring_to_list(psi_configuration(1,2,idxI),listall,nelall,N_int)
!print *,'list domo ncore=',n_core_orb, ' nelall=',nelall
do iii=1,nelall
if(listall(iii) .gt. n_core_orb)then
nholes += 1
listholes(nholes) = i
listholes(nholes) = listall(iii)
!print *,listall(iii)
holetype(nholes) = 2
endif
end do
@ -86,16 +118,40 @@ use bitmasks
listvmos = -1
vmotype = -1
nvmos = 0
!do ii = 1,n_act_orb
! i = list_act(ii)
! if(IAND(Idomo,(IBSET(0_8,i-1))) .EQ. 0) then
! if(IAND(Isomo,(IBSET(0_8,i-1))) .EQ. 0) then
! nvmos += 1
! listvmos(nvmos) = i
! print *,'1 i=',i
! vmotype(nvmos) = 1
! else if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 1) then
! nvmos += 1
! listvmos(nvmos) = i
! print *,'2 i=',i
! vmotype(nvmos) = 2
! end if
! end if
!end do
!print *,'-----------'
! Take into account N_int
do ii = 1, n_act_orb
i = list_act(ii)
iii = list_act(ii)
i_s = (1+((iii-1)/63))
i = iii - ( i_s -1 )*63
Isomo = iand(act_bitmask(i_s,1),Icfg(i_s,1))
Idomo = iand(act_bitmask(i_s,1),Icfg(i_s,2))
if(IAND(Idomo,(IBSET(0_8,i-1))) .EQ. 0) then
if(IAND(Isomo,(IBSET(0_8,i-1))) .EQ. 0) then
nvmos += 1
listvmos(nvmos) = i
listvmos(nvmos) = iii
vmotype(nvmos) = 1
else if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 1) then
nvmos += 1
listvmos(nvmos) = i
listvmos(nvmos) = iii
vmotype(nvmos) = 2
end if
end if
@ -106,7 +162,7 @@ use bitmasks
! 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)
!Nsomo_I = POPCNT(Isomo)
if(Nsomo_I .EQ. 0) then
kstart = 1
else
@ -115,24 +171,54 @@ use bitmasks
kend = idxI-1
do i = 1,nholes
p = listholes(i)
pp = listholes(i)
p_s = (1+((pp-1)/63))
p = pp - (p_s - 1)*63
!print *,' pp=',pp, ' p_s=',p_s, ' p=',p
do j = 1,nvmos
q = listvmos(j)
qq = listvmos(j)
q_s = (1+((qq-1)/63))
q = qq - (q_s - 1)*63
!print *,' qq=',qq, ' q_s=',q_s, ' q=',q
Isomop = iand(act_bitmask(i_s,1),Icfg(p_s,1))
Idomop = iand(act_bitmask(i_s,1),Icfg(p_s,2))
Isomop = iand(act_bitmask(i_s,1),Icfg(q_s,1))
Idomop = iand(act_bitmask(i_s,1),Icfg(q_s,2))
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
!print *,'SOMO -> VMO'
if (p_s .eq. q_s) then
Jsomop = IBCLR(Isomop,p-1)
Jsomop = IBSET(Jsomop,q-1)
Jsomoq = Jsomop
else
Jsomop = IBCLR(Isomop,p-1)
Jsomoq = IBSET(Isomoq,q-1)
endif
! Domo remains the same
Jdomop = Idomop
Jdomoq = Idomoq
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)
!print *,'SOMO -> SOMO'
if(p_s .eq. q_s) then
Jsomop = IBCLR(Isomop,p-1)
Jsomop = IBCLR(Jsomop,q-1)
Jsomoq = Jsomop
else
Jsomop = IBCLR(Isomop,p-1)
Jsomoq = IBCLR(Isomoq,q-1)
endif
Jdomoq = IBSET(Idomoq,q-1)
! Check for Minimal alpha electrons (MS)
if(POPCNT(Jsomo).ge.MS)then
if(POPCNT(Jsomoq).ge.MS)then
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
kend = idxI-1
else
@ -140,24 +226,60 @@ use bitmasks
endif
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)
!print *,'DOMO -> VMO', Isomop, p, q, Jsomop
if(p_s .eq. q_s) then
Jsomop = IBSET(Isomop,p-1)
Jsomop = IBSET(Jsomop,q-1)
Jsomoq = Jsomop
else
Jsomop = IBSET(Isomop,p-1)
Jsomoq = IBSET(Jsomoq,q-1)
endif
!print *, 'Jsomop=', Jsomop
Jdomop = IBCLR(Idomop,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)
!print *,'DOMO -> SOMO'
if(p_s .eq. q_s) then
Jsomop = IBSET(Isomop,p-1)
Jsomop = IBCLR(Jsomop,q-1)
Jsomoq = Jsomop
Jdomop = IBCLR(Idomop,p-1)
Jdomop = IBSET(Jdomop,q-1)
Jdomoq = Jdomop
else
Jsomop = IBSET(Isomop,p-1)
Jsomoq = IBCLR(Jsomoq,q-1)
Jdomop = IBCLR(Idomop,p-1)
Jdomoq = IBSET(Jdomoq,q-1)
endif
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
kend = idxI-1
else
print*,"Something went wrong in obtain_associated_alphaI"
endif
! Save it to Jcfg
!print *,i,j,"0| nalpha=",NalphaIcfg, " somo=",Jcfg(1,1),Jcfg(2,1)
Jcfg(p_s,1) = Jsomop
Jcfg(q_s,1) = Jsomoq
Jcfg(p_s,2) = Jdomop
Jcfg(q_s,2) = Jdomoq
!print *,'p_s=',p_s,' q_s=', q_s
!print *,'Jsomop=',Jsomop, ' Jsomoq=', Jsomoq, ' Jdomop=', Jdomop, ' Jdomoq=', Jdomo
!print *,i,j,"1| nalpha=",NalphaIcfg, " somo=",Jcfg(1,1),Jcfg(2,1)
call bitstring_to_list(Jcfg(1,1),listall,nelall,N_int)
Nsomo_J = nelall
! Check for Minimal alpha electrons (MS)
if(POPCNT(Jsomo).lt.MS)then
if(Nsomo_J.lt.MS)then
cycle
endif
@ -169,15 +291,32 @@ use bitmasks
pqAlreadyGenQ = .FALSE.
! First check if it can be generated before
do k = kstart, kend
diffSOMO = IEOR(Jsomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
ndiffSOMO = POPCNT(diffSOMO)
if((ndiffSOMO .NE. 0) .AND. (ndiffSOMO .NE. 2)) cycle
diffDOMO = IEOR(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)))
!ndiffSOMO = POPCNT(diffSOMO)
!if((ndiffSOMO .NE. 0) .AND. (ndiffSOMO .NE. 2)) cycle
!diffDOMO = IEOR(Jdomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
!xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
!ndiffDOMO = POPCNT(diffDOMO)
!nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
!nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
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)
diffDOMO = IEOR(Jdomo,iand(reunion_of_act_virt_bitmask(ii,2),psi_configuration(ii,2,k)))
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
ndiffDOMO += POPCNT(diffDOMO)
nxordiffSOMODOMO += POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
!if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
end do
if((ndiffSOMO .ne. 0) .and. (ndiffSOMO .ne. 2)) cycle
if((ndiffSOMO+ndiffDOMO) .EQ. 0) then
pqAlreadyGenQ = .TRUE.
ppExistsQ = .TRUE.
@ -208,22 +347,57 @@ use bitmasks
Jdomo = Icfg(1,2)
NalphaIcfg = 0
do i = 1, nholes
p = listholes(i)
!p = listholes(i)
pp = listholes(i)
p_s = (1+((pp-1)/63))
p = pp - (p_s - 1)*63
do j = 1, nvmos
q = listvmos(j)
!q = listvmos(j)
qq = listvmos(j)
q_s = (1+((qq-1)/63))
q = qq - (q_s - 1)*63
Isomop = iand(act_bitmask(i_s,1),Icfg(p_s,1))
Idomop = iand(act_bitmask(i_s,1),Icfg(p_s,2))
Isomoq = iand(act_bitmask(i_s,1),Icfg(q_s,1))
Idomoq = iand(act_bitmask(i_s,1),Icfg(q_s,2))
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
!Jsomo = IBCLR(Isomo,p-1)
!Jsomo = IBSET(Jsomo,q-1)
!Jdomo = Idomo
if (p_s .eq. q_s) then
Jsomop = IBCLR(Isomop,p-1)
Jsomop = IBSET(Jsomop,q-1)
Jsomoq = Jsomop
else
Jsomop = IBCLR(Isomop,p-1)
Jsomoq = IBSET(Isomoq,q-1)
endif
! Domo remains the same
Jdomop = Idomop
Jdomoq = Idomoq
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)
if(POPCNT(Jsomo).ge.MS)then
!Jsomo = IBCLR(Isomo,p-1)
!Jsomo = IBCLR(Jsomo,q-1)
!Jdomo = IBSET(Idomo,q-1)
if(p_s .eq. q_s) then
Jsomop = IBCLR(Isomop,p-1)
Jsomop = IBCLR(Jsomop,q-1)
Jsomoq = Jsomop
else
Jsomop = IBCLR(Isomop,p-1)
Jsomoq = IBCLR(Isomoq,q-1)
endif
Jdomoq = IBSET(Idomoq,q-1)
if(POPCNT(Jsomoq).ge.MS)then
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
kend = idxI-1
else
@ -231,26 +405,74 @@ use bitmasks
endif
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)
!Jsomo = IBSET(Isomo,p-1)
!Jsomo = IBSET(Jsomo,q-1)
!Jdomo = IBCLR(Idomo,p-1)
if(p_s .eq. q_s) then
Jsomop = IBSET(Isomop,p-1)
Jsomop = IBSET(Jsomop,q-1)
Jsomoq = Jsomop
else
Jsomop = IBSET(Isomop,p-1)
Jsomoq = IBSET(Jsomoq,q-1)
endif
Jdomop = IBCLR(Idomop,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)
!Jsomo = IBSET(Isomo,p-1)
!Jsomo = IBCLR(Jsomo,q-1)
!Jdomo = IBCLR(Idomo,p-1)
!Jdomo = IBSET(Jdomo,q-1)
if(p_s .eq. q_s) then
Jsomop = IBSET(Isomop,p-1)
Jsomop = IBCLR(Jsomop,q-1)
Jsomoq = Jsomop
Jdomop = IBCLR(Idomop,p-1)
Jdomop = IBSET(Jdomop,q-1)
Jdomoq = Jdomop
else
Jsomop = IBSET(Isomop,p-1)
Jsomoq = IBCLR(Jsomoq,q-1)
Jdomop = IBCLR(Idomop,p-1)
Jdomoq = IBSET(Jdomoq,q-1)
endif
else
print*,"Something went wrong in obtain_associated_alphaI"
endif
! Save it to Jcfg
Jcfg(p_s,1) = Jsomop
Jcfg(q_s,1) = Jsomoq
Jcfg(p_s,2) = Jdomop
Jcfg(q_s,2) = Jdomoq
! SOMO
!print *,i,j,"|",NalphaIcfg, Jsomo, IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
if(POPCNT(Jsomo) .ge. NSOMOMin) then
NalphaIcfg += 1
alphasIcfg_list(1,1,idxI,NalphaIcfg) = Jsomo
alphasIcfg_list(1,2,idxI,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
alphasIcfg_list(:,1,idxI,NalphaIcfg) = Jcfg(:,1)
!alphasIcfg_list(:,2,idxI,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-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
NalphaIcfg_list(idxI) = NalphaIcfg
!print *,i,j,"2| nalpha=",NalphaIcfg, " somo=",Jcfg(1,1),Jcfg(2,1)
endif
endif
end do
@ -261,14 +483,24 @@ use bitmasks
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
ndiffDOMO = 0
do k = kstart, idxI-1
diffSOMO = IEOR(Isomo,iand(act_bitmask(1,1),psi_configuration(1,1,k)))
ndiffSOMO = POPCNT(diffSOMO)
do ii=1,N_int
diffSOMO = IEOR(Icfg(ii,1),iand(act_bitmask(ii,1),psi_configuration(ii,1,k)))
ndiffSOMO += POPCNT(diffSOMO)
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
diffDOMO = IEOR(Idomo,iand(act_bitmask(1,1),psi_configuration(1,2,k)))
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)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
ndiffDOMO += POPCNT(diffDOMO)
nxordiffSOMODOMO += POPCNT(xordiffSOMODOMO)
end do
if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4)) then
ppExistsQ = .TRUE.
EXIT
@ -279,8 +511,8 @@ use bitmasks
! SOMO
if(POPCNT(Jsomo) .ge. NSOMOMin) then
NalphaIcfg += 1
alphasIcfg_list(1,1,idxI,NalphaIcfg) = Icfg(1,1)
alphasIcfg_list(1,2,idxI,NalphaIcfg) = Icfg(1,2)
alphasIcfg_list(:,1,idxI,NalphaIcfg) = Icfg(:,1)
alphasIcfg_list(:,2,idxI,NalphaIcfg) = Icfg(:,2)
NalphaIcfg_list(idxI) = NalphaIcfg
endif
endif

5
src/csf/configurations.irp.f
View File

@ -352,6 +352,11 @@ end
psi_configuration(k,1,i) = ieor(psi_det(k,1,i),psi_det(k,2,i))
psi_configuration(k,2,i) = iand(psi_det(k,1,i),psi_det(k,2,i))
enddo
if(i.eq.1)then
print *,'Preparing PSI_CONFIGURATION i=',i
print *," Icfg somo=",psi_configuration(1,1,1), " ", psi_configuration(2,1,1)
print *," Icfg domo=",psi_configuration(1,2,1), " ", psi_configuration(2,2,1)
endif
enddo
! Sort

471
src/csf/obtain_I_foralpha.irp.f
View File

@ -38,6 +38,7 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
integer :: holetype(mo_num)
integer :: end_index
integer :: Nsomo_I
integer :: listall(N_int*bit_kind_size), nelall
!
! 2 2 1 1 0 0 : 1 1 0 0 0 0
@ -65,9 +66,12 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
! Since CFGs are sorted wrt to seniority
! we don't have to search the full CFG list
Isomo = givenI(1,1)
Idomo = givenI(1,2)
Nsomo_I = POPCNT(Isomo)
Nsomo_I = 0
do i=1,N_int
Isomo = givenI(i,1)
Idomo = givenI(i,2)
Nsomo_I += POPCNT(Isomo)
end do
end_index = min(N_configuration,cfg_seniority_index(min(Nsomo_I+6,elec_num))-1)
if(end_index .LT. 0) end_index= N_configuration
!end_index = N_configuration
@ -83,17 +87,24 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
! idxs_connectedI(nconnectedI)=i
! cycle
!endif
Isomo = givenI(1,1)
Idomo = givenI(1,2)
Jsomo = psi_configuration(1,1,i)
Jdomo = psi_configuration(1,2,i)
ndiffSOMO = 0
ndiffDOMO = 0
nxordiffSOMODOMO = 0
do ii=1,N_int
Isomo = givenI(ii,1)
Idomo = givenI(ii,2)
Jsomo = psi_configuration(ii,1,i)
Jdomo = psi_configuration(ii,2,i)
diffSOMO = IEOR(Isomo,Jsomo)
ndiffSOMO = POPCNT(diffSOMO)
ndiffSOMO += POPCNT(diffSOMO)
diffDOMO = IEOR(Idomo,Jdomo)
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
ndiffDOMO += POPCNT(diffDOMO)
nxordiffSOMODOMO += POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
end do
if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
!-------
! MONO |
@ -144,25 +155,45 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
! find out all pq holes possible
nholes = 0
! holes in SOMO
Isomo = psi_configuration(1,1,i)
Idomo = psi_configuration(1,2,i)
do iii = 1,n_act_orb
ii = list_act(iii)
if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
!Isomo = psi_configuration(1,1,i)
!Idomo = psi_configuration(1,2,i)
!do iii = 1,n_act_orb
! ii = list_act(iii)
! if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
! nholes += 1
! listholes(nholes) = ii
! holetype(nholes) = 1
! endif
!end do
call bitstring_to_list(psi_configuration(1,1,i),listall,nelall,N_int)
do iii=1,nelall
nholes += 1
listholes(nholes) = ii
listholes(nholes) = listall(iii)
holetype(nholes) = 1
endif
end do
! holes in DOMO
do iii = 1,n_act_orb
ii = list_act(iii)
if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
!do iii = 1,n_act_orb
! ii = list_act(iii)
! if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
! nholes += 1
! listholes(nholes) = ii
! holetype(nholes) = 2
! endif
!end do
call bitstring_to_list(psi_configuration(1,2,i),listall,nelall,N_int)
do iii=1,nelall
if(listall(iii) .gt. n_core_orb)then
nholes += 1
listholes(nholes) = ii
listholes(nholes) = listall(iii)
holetype(nholes) = 2
endif
end do
ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1)*nholes)
endif
end do
@ -199,6 +230,8 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
integer*8 :: Isomo
integer*8 :: Jdomo
integer*8 :: Jsomo
integer(bit_kind) :: Jcfg(N_int,2)
integer(bit_kind) :: Icfg(N_int,2)
integer*8 :: IJsomo
integer*8 :: diffSOMO
integer*8 :: diffDOMO
@ -209,9 +242,12 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
integer :: iii,ii,i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
integer :: listholes(mo_num)
integer :: holetype(mo_num)
integer :: end_index
integer :: Nsomo_alpha
integer :: end_index, ishift
integer :: Nsomo_alpha, pp,qq, nperm
integer*8 :: MS
integer :: exc(0:2,2,2), tz, m, n, high, low
integer :: listall(N_int*bit_kind_size), nelall
integer(bit_kind) :: hole, particle, tmp
MS = elec_alpha_num-elec_beta_num
nconnectedI = 0
@ -219,42 +255,66 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
! Since CFGs are sorted wrt to seniority
! we don't have to search the full CFG list
Isomo = Ialpha(1,1)
Idomo = Ialpha(1,2)
Nsomo_alpha = POPCNT(Isomo)
!Isomo = Ialpha(1,1)
!Idomo = Ialpha(1,2)
!Nsomo_alpha = POPCNT(Isomo)
Icfg = Ialpha
Nsomo_alpha = 0
do i=1,N_int
Isomo = Ialpha(i,1)
Idomo = Ialpha(i,2)
Nsomo_alpha += POPCNT(Isomo)
end do
end_index = min(N_configuration,cfg_seniority_index(min(Nsomo_alpha+4,elec_num))-1)
if(end_index .LT. 0) end_index= N_configuration
end_index = N_configuration
!end_index = N_configuration
p = 0
q = 0
if (N_int > 1) stop 'obtain_connected_i_foralpha : N_int > 1'
!if (N_int > 1) stop 'obtain_connected_i_foralpha : N_int > 1'
do i=idxI,end_index
Isomo = Ialpha(1,1)
Idomo = Ialpha(1,2)
Jsomo = psi_configuration(1,1,i)
Jdomo = psi_configuration(1,2,i)
! Check for Minimal alpha electrons (MS)
if(POPCNT(Isomo).lt.MS)then
if(Nsomo_alpha .lt. MS)then
cycle
endif
!Isomo = Ialpha(1,1)
!Idomo = Ialpha(1,2)
!Jsomo = psi_configuration(1,1,i)
!Jdomo = psi_configuration(1,2,i)
!diffSOMO = IEOR(Isomo,Jsomo)
!ndiffSOMO = POPCNT(diffSOMO)
!diffDOMO = IEOR(Idomo,Jdomo)
!xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
!ndiffDOMO = POPCNT(diffDOMO)
!nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
!nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
ndiffSOMO = 0
ndiffDOMO = 0
nxordiffSOMODOMO = 0
do ii=1,N_int
Isomo = Ialpha(ii,1)
Idomo = Ialpha(ii,2)
Jsomo = psi_configuration(ii,1,i)
Jdomo = psi_configuration(ii,2,i)
diffSOMO = IEOR(Isomo,Jsomo)
ndiffSOMO = POPCNT(diffSOMO)
!if(idxI.eq.1)then
! print *," \t idxI=",i," diffS=",ndiffSOMO," popJs=", POPCNT(Jsomo)," popIs=",POPCNT(Isomo)
!endif
ndiffSOMO += POPCNT(diffSOMO)
diffDOMO = IEOR(Idomo,Jdomo)
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
ndiffDOMO += POPCNT(diffDOMO)
nxordiffSOMODOMO += POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
end do
Jcfg = psi_configuration(:,:,i)
if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
select case(ndiffDOMO)
case (0)
! SOMO -> VMO
!print *,"obt SOMO -> VMO"
extyp = 3
if(N_int .eq. 1) then
IJsomo = IEOR(Isomo, Jsomo)
!IRP_IF WITHOUT_TRAILZ
! p = (popcnt(ieor( IAND(Isomo,IJsomo) , IAND(Isomo,IJsomo) -1))-1) + 1
@ -267,6 +327,77 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
!IRP_ELSE
q = TRAILZ(IJsomo) + 1
!IRP_ENDIF
!print *," p=",p," q=",q
!call get_single_excitation_cfg(Jcfg, Icfg, p, q, N_int)
else
exc = 0
do ii = 1,2
ishift = 1-bit_kind_size
do l=1,N_int
ishift = ishift + bit_kind_size
if (Jcfg(l,ii) == Icfg(l,ii)) then
cycle
endif
tmp = xor( Jcfg(l,ii), Icfg(l,ii) )
particle = iand(tmp, Icfg(l,ii))
hole = iand(tmp, Jcfg(l,ii))
if (particle /= 0_bit_kind) then
tz = trailz(particle)
exc(0,2,ii) = 1
exc(1,2,ii) = tz+ishift
!print *,"part ",tz+ishift, " ii=",ii, exc(1,2,2)
endif
if (hole /= 0_bit_kind) then
tz = trailz(hole)
exc(0,1,ii) = 1
exc(1,1,ii) = tz+ishift
!print *,"hole ",tz+ishift, " ii=",ii, exc(1,1,2)
endif
if ( iand(exc(0,1,ii),exc(0,2,ii)) /= 1) then ! exc(0,1,ii)/=1 and exc(0,2,ii) /= 1
cycle
endif
high = max(exc(1,1,ii), exc(1,2,ii))-1
low = min(exc(1,1,ii), exc(1,2,ii))
ASSERT (low >= 0)
ASSERT (high > 0)
k = shiftr(high,bit_kind_shift)+1
j = shiftr(low,bit_kind_shift)+1
m = iand(high,bit_kind_size-1)
n = iand(low,bit_kind_size-1)
if (j==k) then
nperm = nperm + popcnt(iand(Jcfg(j,ii), &
iand( shiftl(1_bit_kind,m)-1_bit_kind, &
not(shiftl(1_bit_kind,n))+1_bit_kind)) )
else
nperm = nperm + popcnt( &
iand(Jcfg(j,ii), &
iand(not(0_bit_kind), &
(not(shiftl(1_bit_kind,n)) + 1_bit_kind) ))) &
+ popcnt(iand(Jcfg(k,ii), &
(shiftl(1_bit_kind,m) - 1_bit_kind ) ))
do iii=j+1,k-1
nperm = nperm + popcnt(Jcfg(iii,ii))
end do
endif
! Set p and q
q = max(exc(1,1,1),exc(1,1,2))
p = max(exc(1,2,1),exc(1,2,2))
exit
enddo
enddo
endif
!assert ( p == pp)
!assert ( q == qq)
!print *," --- p=",p," q=",q
case (1)
! DOMO -> VMO
! or
@ -277,6 +408,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
! DOMO -> VMO
!print *,"obt DOMO -> VMO"
extyp = 2
if(N_int.eq.1)then
!IRP_IF WITHOUT_TRAILZ
! p = (popcnt(ieor( IEOR(Idomo,Jdomo),IEOR(Idomo,Jdomo) -1))-1) + 1
!IRP_ELSE
@ -289,10 +421,83 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
!IRP_ELSE
q = TRAILZ(Isomo) + 1
!IRP_ENDIF
else
exc=0
exc(0,1,1) = 0
exc(0,2,1) = 0
exc(0,1,2) = 0
exc(0,2,2) = 0
do ii = 1,2
ishift = 1-bit_kind_size
do l=1,N_int
ishift = ishift + bit_kind_size
if (Jcfg(l,ii) == Icfg(l,ii)) then
cycle
endif
tmp = xor( Jcfg(l,ii), Icfg(l,ii) )
particle = iand(tmp, Icfg(l,ii))
hole = iand(tmp, Jcfg(l,ii))
if (particle /= 0_bit_kind) then
tz = trailz(particle)
exc(0,2,ii) = 1
exc(1,2,ii) = tz+ishift
!print *,"part ",tz+ishift, " ii=",ii
endif
if (hole /= 0_bit_kind) then
tz = trailz(hole)
exc(0,1,ii) = 1
exc(1,1,ii) = tz+ishift
!print *,"hole ",tz+ishift, " ii=",ii
endif
if ( iand(exc(0,1,ii),exc(0,2,ii)) /= 1) then ! exc(0,1,ii)/=1 and exc(0,2,ii) /= 1
cycle
endif
high = max(exc(1,1,ii), exc(1,2,ii))-1
low = min(exc(1,1,ii), exc(1,2,ii))
ASSERT (low >= 0)
ASSERT (high > 0)
k = shiftr(high,bit_kind_shift)+1
j = shiftr(low,bit_kind_shift)+1
m = iand(high,bit_kind_size-1)
n = iand(low,bit_kind_size-1)
if (j==k) then
nperm = nperm + popcnt(iand(Jcfg(j,ii), &
iand( shiftl(1_bit_kind,m)-1_bit_kind, &
not(shiftl(1_bit_kind,n))+1_bit_kind)) )
else
nperm = nperm + popcnt( &
iand(Jcfg(j,ii), &
iand(not(0_bit_kind), &
(not(shiftl(1_bit_kind,n)) + 1_bit_kind) ))) &
+ popcnt(iand(Jcfg(k,ii), &
(shiftl(1_bit_kind,m) - 1_bit_kind ) ))
do iii=j+1,k-1
nperm = nperm + popcnt(Jcfg(iii,ii))
end do
endif
! Set p and q
q = max(exc(1,1,1),exc(1,1,2))
p = max(exc(1,2,1),exc(1,2,2))
exit
enddo
enddo
endif
!assert ( p == pp)
!assert ( q == qq)
else
! SOMO -> SOMO
!print *,"obt SOMO -> SOMO"
extyp = 1
if(N_int.eq.1)then
!IRP_IF WITHOUT_TRAILZ
! q = (popcnt(ieor( IEOR(Idomo,Jdomo), IEOR(Idomo,Jdomo)-1))-1) + 1
!IRP_ELSE
@ -309,11 +514,84 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
!if(POPCNT(Isomo).lt.MS)then
! cycle
!endif
else
exc=0
exc(0,1,1) = 0
exc(0,2,1) = 0
exc(0,1,2) = 0
exc(0,2,2) = 0
do ii = 1,2
ishift = 1-bit_kind_size
do l=1,N_int
ishift = ishift + bit_kind_size
if (Jcfg(l,ii) == Icfg(l,ii)) then
cycle
endif
tmp = xor( Jcfg(l,ii), Icfg(l,ii) )
particle = iand(tmp, Icfg(l,ii))
hole = iand(tmp, Jcfg(l,ii))
if (particle /= 0_bit_kind) then
tz = trailz(particle)
exc(0,2,ii) = 1
exc(1,2,ii) = tz+ishift
!print *,"part ",tz+ishift, " ii=",ii
endif
if (hole /= 0_bit_kind) then
tz = trailz(hole)
exc(0,1,ii) = 1
exc(1,1,ii) = tz+ishift
!print *,"hole ",tz+ishift, " ii=",ii
endif
if ( iand(exc(0,1,ii),exc(0,2,ii)) /= 1) then ! exc(0,1,ii)/=1 and exc(0,2,ii) /= 1
cycle
endif
high = max(exc(1,1,ii), exc(1,2,ii))-1
low = min(exc(1,1,ii), exc(1,2,ii))
ASSERT (low >= 0)
ASSERT (high > 0)
k = shiftr(high,bit_kind_shift)+1
j = shiftr(low,bit_kind_shift)+1
m = iand(high,bit_kind_size-1)
n = iand(low,bit_kind_size-1)
if (j==k) then
nperm = nperm + popcnt(iand(Jcfg(j,ii), &
iand( shiftl(1_bit_kind,m)-1_bit_kind, &
not(shiftl(1_bit_kind,n))+1_bit_kind)) )
else
nperm = nperm + popcnt( &
iand(Jcfg(j,ii), &
iand(not(0_bit_kind), &
(not(shiftl(1_bit_kind,n)) + 1_bit_kind) ))) &
+ popcnt(iand(Jcfg(k,ii), &
(shiftl(1_bit_kind,m) - 1_bit_kind ) ))
do iii=j+1,k-1
nperm = nperm + popcnt(Jcfg(iii,ii))
end do
endif
! Set p and q
q = max(exc(1,1,1),exc(1,1,2))
p = max(exc(1,2,1),exc(1,2,2))
exit
enddo
enddo
endif
!assert ( p == pp)
!assert ( q == qq)
end if
case (2)
! DOMO -> SOMO
!print *,"obt DOMO -> SOMO"
extyp = 4
if(N_int.eq.1)then
IJsomo = IEOR(Isomo, Jsomo)
!IRP_IF WITHOUT_TRAILZ
! p = (popcnt(ieor( IAND(Jsomo,IJsomo), IAND(Jsomo,IJsomo)-1))-1) + 1
@ -326,6 +604,79 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
!IRP_ELSE
q = TRAILZ(IJsomo) + 1
!IRP_ENDIF
else
exc=0
exc(0,1,1) = 0
exc(0,2,1) = 0
exc(0,1,2) = 0
exc(0,2,2) = 0
do ii = 1,2
ishift = 1-bit_kind_size
do l=1,N_int
ishift = ishift + bit_kind_size
if (Jcfg(l,ii) == Icfg(l,ii)) then
cycle
endif
tmp = xor( Jcfg(l,ii), Icfg(l,ii) )
particle = iand(tmp, Icfg(l,ii))
hole = iand(tmp, Jcfg(l,ii))
if (particle /= 0_bit_kind) then
tz = trailz(particle)
exc(0,2,ii) = 1
exc(1,2,ii) = tz+ishift
!print *,"part ",tz+ishift, " ii=",ii
endif
if (hole /= 0_bit_kind) then
tz = trailz(hole)
exc(0,1,ii) = 1
exc(1,1,ii) = tz+ishift
!print *,"hole ",tz+ishift, " ii=",ii
endif
if ( iand(exc(0,1,ii),exc(0,2,ii)) /= 1) then ! exc(0,1,ii)/=1 and exc(0,2,ii) /= 1
cycle
endif
high = max(exc(1,1,ii), exc(1,2,ii))-1
low = min(exc(1,1,ii), exc(1,2,ii))
ASSERT (low >= 0)
ASSERT (high > 0)
k = shiftr(high,bit_kind_shift)+1
j = shiftr(low,bit_kind_shift)+1
m = iand(high,bit_kind_size-1)
n = iand(low,bit_kind_size-1)
if (j==k) then
nperm = nperm + popcnt(iand(Jcfg(j,ii), &
iand( shiftl(1_bit_kind,m)-1_bit_kind, &
not(shiftl(1_bit_kind,n))+1_bit_kind)) )
else
nperm = nperm + popcnt( &
iand(Jcfg(j,ii), &
iand(not(0_bit_kind), &
(not(shiftl(1_bit_kind,n)) + 1_bit_kind) ))) &
+ popcnt(iand(Jcfg(k,ii), &
(shiftl(1_bit_kind,m) - 1_bit_kind ) ))
do iii=j+1,k-1
nperm = nperm + popcnt(Jcfg(iii,ii))
end do
endif
! Set p and q
q = max(exc(1,1,1),exc(1,1,2))
p = max(exc(1,2,1),exc(1,2,2))
exit
enddo
enddo
endif
!assert ( p == pp)
!assert ( q == qq)
case default
print *,"something went wront in get connectedI"
end select
@ -345,26 +696,46 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
! find out all pq holes possible
nholes = 0
! holes in SOMO
Isomo = psi_configuration(1,1,i)
Idomo = psi_configuration(1,2,i)
do iii = 1,n_act_orb
ii = list_act(iii)
if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
!Isomo = psi_configuration(1,1,i)
!Idomo = psi_configuration(1,2,i)
!do iii = 1,n_act_orb
! ii = list_act(iii)
! if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
! nholes += 1
! listholes(nholes) = ii
! holetype(nholes) = 1
! endif
!end do
call bitstring_to_list(psi_configuration(1,1,i),listall,nelall,N_int)
do iii=1,nelall
nholes += 1
listholes(nholes) = ii
listholes(nholes) = listall(iii)
holetype(nholes) = 1
endif
end do
! holes in DOMO
do iii = 1,n_act_orb
ii = list_act(iii)
if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
!do iii = 1,n_act_orb
! ii = list_act(iii)
! if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
! nholes += 1
! listholes(nholes) = ii
! holetype(nholes) = 2
! endif
!end do
nelall=0
listall=0
call bitstring_to_list(psi_configuration(1,2,i),listall,nelall,N_int)
do iii=1,nelall
if(listall(iii) .gt. n_core_orb)then
nholes += 1
listholes(nholes) = ii
listholes(nholes) = listall(iii)
holetype(nholes) = 2
endif
end do
do k=1,nholes
p = listholes(k)
q = p

99
src/csf/sigma_vector.irp.f
View File

@ -835,7 +835,7 @@ subroutine calculate_preconditioner_cfg(diag_energies)
! the configurations in psi_configuration
! returns : diag_energies :
END_DOC
integer :: i,j,k,kk,l,p,q,noccp,noccq, ii, jj
integer :: i,j,k,kk,l,p,q,noccp,noccq, ii, jj, iii
real*8,intent(out) :: diag_energies(n_CSF)
integer :: nholes
integer :: nvmos
@ -863,6 +863,7 @@ subroutine calculate_preconditioner_cfg(diag_energies)
real*8 :: meCC
real*8 :: ecore
real*8 :: core_act_contrib
integer :: listall(N_int*bit_kind_size), nelall
!PROVIDE h_core_ri
PROVIDE core_fock_operator
@ -894,47 +895,61 @@ subroutine calculate_preconditioner_cfg(diag_energies)
! find out all pq holes possible
nholes = 0
! holes in SOMO
!do k = 1,mo_num
do kk = 1,n_act_orb
k = list_act(kk)
if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
!do kk = 1,n_act_orb
! k = list_act(kk)
! if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
! nholes += 1
! listholes(nholes) = k
! holetype(nholes) = 1
! endif
!enddo
call bitstring_to_list(psi_configuration(1,1,i),listall,nelall,N_int)
do iii=1,nelall
nholes += 1
listholes(nholes) = k
listholes(nholes) = listall(iii)
holetype(nholes) = 1
endif
end do
! holes in DOMO
!do k = n_core_orb+1,n_core_orb + n_act_orb
!do k = 1+n_core_inact_orb,n_core_orb+n_core_inact_act_orb
!do k = 1,mo_num
do kk = 1,n_act_orb
k = list_act(kk)
if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
!do kk = 1,n_act_orb
! k = list_act(kk)
! if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
! nholes += 1
! listholes(nholes) = k
! holetype(nholes) = 2
! endif
!enddo
call bitstring_to_list(psi_configuration(1,2,i),listall,nelall,N_int)
do iii=1,nelall
if(listall(iii) .gt. n_core_orb)then
nholes += 1
listholes(nholes) = k
listholes(nholes) = listall(iii)
holetype(nholes) = 2
endif
end do
! find vmos
listvmos = -1
vmotype = -1
nvmos = 0
!do k = n_core_orb+1,n_core_orb + n_act_orb
!do k = 1,mo_num
do kk = 1,n_act_orb
k = list_act(kk)
!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,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
nvmos += 1
listvmos(nvmos) = k
vmotype(nvmos) = 0
else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
nvmos += 1
listvmos(nvmos) = k
vmotype(nvmos) = 1
end if
enddo
!!! find vmos
!!listvmos = -1
!!vmotype = -1
!!nvmos = 0
!!!do k = n_core_orb+1,n_core_orb + n_act_orb
!!!do k = 1,mo_num
!!do kk = 1,n_act_orb
!! k = list_act(kk)
!! !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,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
!! nvmos += 1
!! listvmos(nvmos) = k
!! vmotype(nvmos) = 0
!! else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
!! nvmos += 1
!! listvmos(nvmos) = k
!! vmotype(nvmos) = 1
!! end if
!!enddo
!print *,"I=",i
!call debug_spindet(psi_configuration(1,1,i),N_int)
!call debug_spindet(psi_configuration(1,2,i),N_int)
@ -1413,8 +1428,8 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
!nconnectedtotalmax = 1000
!nconnectedmaxJ = 1000
maxnalphas = elec_num*mo_num
Icfg(1,1) = psi_configuration(1,1,1)
Icfg(1,2) = psi_configuration(1,2,1)
Icfg(:,1) = psi_configuration(:,1,1)
Icfg(:,2) = psi_configuration(:,2,1)
allocate(listconnectedJ(N_INT,2,max(sze,10000)))
allocate(idslistconnectedJ(max(sze,10000)))
call obtain_connected_J_givenI(1, Icfg, listconnectedJ, idslistconnectedJ, nconnectedmaxJ, nconnectedtotalmax)
@ -1632,9 +1647,9 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
Nalphas_Icfg = NalphaIcfg_list(i)
alphas_Icfg(1:n_int,1:2,1:Nalphas_Icfg) = alphasIcfg_list(1:n_int,1:2,i,1:Nalphas_Icfg)
if(Nalphas_Icfg .GT. maxnalphas) then
print *,"Nalpha > maxnalpha"
endif
!if(Nalphas_Icfg .GT. maxnalphas) then
! print *,"Nalpha > maxnalpha"
!endif
call obtain_connected_J_givenI(i, Icfg, listconnectedJ, idslistconnectedJ, nconnectedJ, ntotJ)
@ -1650,15 +1665,15 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
call obtain_connected_I_foralpha(i, alphas_Icfg(1,1,k), connectedI_alpha, idxs_connectedI_alpha, &
nconnectedI, excitationIds, excitationTypes, diagfactors)
!if(i .EQ. 1) then
! print *,'k=',k,' kcfgSOMO=',alphas_Icfg(1,1,k),' ',POPCNT(alphas_Icfg(1,1,k)),' kcfgDOMO=',alphas_Icfg(1,2,k),' ',POPCNT(alphas_Icfg(1,2,k))
!endif
if(nconnectedI .EQ. 0) then
cycle
endif
!if(i .EQ. 1) then
! print *,'k=',k,' kcfgSOMO=',alphas_Icfg(1,1,k),' ',POPCNT(alphas_Icfg(1,1,k)),' kcfgDOMO=',alphas_Icfg(1,2,k),' ',POPCNT(alphas_Icfg(1,2,k))
!endif
! Here we do 2x the loop. One to count for the size of the matrix, then we compute.
totcolsTKI = 0
rowsTKI = -1

94
src/determinants/slater_rules.irp.f
View File

@ -83,7 +83,7 @@ subroutine get_excitation(det1,det2,exc,degree,phase,Nint)
! exc(1,1,1) = q
! exc(1,2,1) = p
! T^alpha_pq : exc(0,1,2) = 1
! T^beta_pq : exc(0,1,2) = 1
! exc(0,2,2) = 1
! exc(1,1,2) = q
! exc(1,2,2) = p
@ -434,6 +434,98 @@ subroutine get_single_excitation(det1,det2,exc,phase,Nint)
end
subroutine get_single_excitation_cfg(cfg1,cfg2,p,q,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Returns the excitation operator between two singly excited configurations.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: cfg1(Nint,2)
integer(bit_kind), intent(in) :: cfg2(Nint,2)
integer, intent(out) :: p, q
integer :: tz
integer :: l, ispin, idx_hole, idx_particle, ishift
integer :: nperm
integer :: i,j,k,m,n
integer :: high, low
integer :: a,b,c,d
integer(bit_kind) :: hole, particle, tmp
integer :: exc(0:2,2,2)
ASSERT (Nint > 0)
nperm = 0
p = 0
q = 0
exc(0,1,1) = 0
exc(0,2,1) = 0
exc(0,1,2) = 0
exc(0,2,2) = 0
do ispin = 1,2
ishift = 1-bit_kind_size
do l=1,Nint
ishift = ishift + bit_kind_size
if (cfg1(l,ispin) == cfg2(l,ispin)) then
cycle
endif
tmp = xor( cfg1(l,ispin), cfg2(l,ispin) )
particle = iand(tmp, cfg2(l,ispin))
hole = iand(tmp, cfg1(l,ispin))
if (particle /= 0_bit_kind) then
tz = trailz(particle)
exc(0,2,ispin) = 1
exc(1,2,ispin) = tz+ishift
!print *,"part ",tz+ishift, " ispin=",ispin
endif
if (hole /= 0_bit_kind) then
tz = trailz(hole)
exc(0,1,ispin) = 1
exc(1,1,ispin) = tz+ishift
!print *,"hole ",tz+ishift, " ispin=",ispin
endif
if ( iand(exc(0,1,ispin),exc(0,2,ispin)) /= 1) then ! exc(0,1,ispin)/=1 and exc(0,2,ispin) /= 1
cycle
endif
high = max(exc(1,1,ispin), exc(1,2,ispin))-1
low = min(exc(1,1,ispin), exc(1,2,ispin))
ASSERT (low >= 0)
ASSERT (high > 0)
k = shiftr(high,bit_kind_shift)+1
j = shiftr(low,bit_kind_shift)+1
m = iand(high,bit_kind_size-1)
n = iand(low,bit_kind_size-1)
if (j==k) then
nperm = nperm + popcnt(iand(cfg1(j,ispin), &
iand( shiftl(1_bit_kind,m)-1_bit_kind, &
not(shiftl(1_bit_kind,n))+1_bit_kind)) )
else
nperm = nperm + popcnt( &
iand(cfg1(j,ispin), &
iand(not(0_bit_kind), &
(not(shiftl(1_bit_kind,n)) + 1_bit_kind) ))) &
+ popcnt(iand(cfg1(k,ispin), &
(shiftl(1_bit_kind,m) - 1_bit_kind ) ))
do i=j+1,k-1
nperm = nperm + popcnt(cfg1(i,ispin))
end do
endif
! Set p and q
q = max(exc(1,1,1),exc(1,1,2))
p = max(exc(1,2,1),exc(1,2,2))
return
enddo
enddo
end
subroutine bitstring_to_list_ab( string, list, n_elements, Nint)
use bitmasks
implicit none