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Fixed alphalist.

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v1j4y 2022-12-04 00:25:15 +01:00
parent f79ee5faa8
commit 0234e46e1b
1 changed files with 25 additions and 14 deletions
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39
src/csf/configuration_CI_sigma_helpers.irp.f
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@ -584,8 +584,8 @@ use bitmasks
Jcfg = psi_configuration(:,:,idxI) Jcfg = psi_configuration(:,:,idxI)
do i=1, N_int do i=1, N_int
Isomo(i) = iand(act_bitmask(i,1),Icfg(i,1)) Isomo(i) = iand(act_bitmask(i,1),psi_configuration(i,1,idxI))
Idomo(i) = iand(act_bitmask(i,1),Icfg(i,2)) Idomo(i) = iand(act_bitmask(i,1),psi_configuration(i,2,idxI))
enddo enddo
! find out all pq holes possible ! find out all pq holes possible
@ -638,8 +638,8 @@ use bitmasks
! Now find the allowed (p,q) excitations ! Now find the allowed (p,q) excitations
do i=1, N_int do i=1, N_int
Isomo(i) = iand(act_bitmask(i,1),Icfg(i,1)) Isomo(i) = iand(reunion_of_act_virt_bitmask(i,1),psi_configuration(i,1,idxI))
Idomo(i) = iand(act_bitmask(i,1),Icfg(i,2)) Idomo(i) = iand(reunion_of_act_virt_bitmask(i,2),psi_configuration(i,2,idxI))
Jsomo(i) = Isomo(i) Jsomo(i) = Isomo(i)
Jdomo(i) = Idomo(i) Jdomo(i) = Idomo(i)
enddo enddo
@ -659,21 +659,24 @@ use bitmasks
Jsomo(iint) = IBCLR(Jsomo(iint),ipos) Jsomo(iint) = IBCLR(Jsomo(iint),ipos)
else if(holetype(i) == 2)then else if(holetype(i) == 2)then
Jdomo(iint) = IBCLR(Jdomo(iint),ipos) Jdomo(iint) = IBCLR(Jdomo(iint),ipos)
Jsomo(iint) = IBSET(Jsomo(iint),ipos)
endif endif
do j = 1,nvmos do j = 1,nvmos
qq = listvmos(j) qq = listvmos(j)
if(pp.eq.qq) cycle
jint = shiftr(qq-1,bit_kind_shift) + 1 jint = shiftr(qq-1,bit_kind_shift) + 1
jpos = qq-shiftl((iint-1),bit_kind_shift)-1 jpos = qq-shiftl((iint-1),bit_kind_shift)-1
if(vmotype(j) == 1)then if(vmotype(j) == 1)then
Jsomo(jint) = IBSET(Jsomo(jint),jpos) Jsomo(jint) = IBSET(Jsomo(jint),jpos)
else if(vmotype(j) == 2)then else if(vmotype(j) == 2)then
Jdomo(jint) = IBSET(Jdomo(jint),jpos) Jdomo(jint) = IBSET(Jdomo(jint),jpos)
Jsomo(jint) = IBCLR(Jsomo(jint),jpos)
endif endif
do ii=1, N_int do ii=1, N_int
Jcfg(i,1) = Jsomo(i) Jcfg(ii,1) = Jsomo(ii)
Jcfg(i,2) = Jdomo(i) Jcfg(ii,2) = Jdomo(ii)
enddo enddo
call bitstring_to_list(Jcfg,listall,nelall,N_int) call bitstring_to_list(Jcfg,listall,nelall,N_int)
@ -685,6 +688,7 @@ use bitmasks
Jsomo(jint) = IBCLR(Jsomo(jint),jpos) Jsomo(jint) = IBCLR(Jsomo(jint),jpos)
else if(vmotype(j) == 2)then else if(vmotype(j) == 2)then
Jdomo(jint) = IBCLR(Jdomo(jint),jpos) Jdomo(jint) = IBCLR(Jdomo(jint),jpos)
Jsomo(jint) = IBSET(Jsomo(jint),jpos)
endif endif
cycle cycle
endif endif
@ -730,12 +734,15 @@ use bitmasks
Jsomo(jint) = IBCLR(Jsomo(jint),jpos) Jsomo(jint) = IBCLR(Jsomo(jint),jpos)
else if(vmotype(j) == 2)then else if(vmotype(j) == 2)then
Jdomo(jint) = IBCLR(Jdomo(jint),jpos) Jdomo(jint) = IBCLR(Jdomo(jint),jpos)
Jsomo(jint) = IBSET(Jsomo(jint),jpos)
endif endif
cycle cycle
endif endif
pqExistsQ = .FALSE. pqExistsQ = .FALSE.
!print *, " ndiffSOMO=",ndiffSOMO, " ndiffDOMO=", ndiffDOMO, " nxordiffSOMODOMO=",nxordiffSOMODOMO, " p=",pp," q=",qq
if(.NOT. pqExistsQ) then if(.NOT. pqExistsQ) then
tableUniqueAlphas(pp,qq) = .TRUE. tableUniqueAlphas(pp,qq) = .TRUE.
endif endif
@ -745,16 +752,18 @@ use bitmasks
Jsomo(jint) = IBCLR(Jsomo(jint),jpos) Jsomo(jint) = IBCLR(Jsomo(jint),jpos)
else if(vmotype(j) == 2)then else if(vmotype(j) == 2)then
Jdomo(jint) = IBCLR(Jdomo(jint),jpos) Jdomo(jint) = IBCLR(Jdomo(jint),jpos)
Jsomo(jint) = IBSET(Jsomo(jint),jpos)
endif endif
end do end do
if(holetype(i) == 1)then if(holetype(i) == 1)then
Jsomo(iint) = IBSET(Jsomo(iint),ipos) Jsomo(iint) = IBSET(Jsomo(iint),ipos)
else if(holetype(i) == 2)then else if(holetype(i) == 2)then
Jdomo(iint) = IBSET(Jdomo(iint),ipos) Jdomo(iint) = IBSET(Jdomo(iint),ipos)
Jsomo(iint) = IBCLR(Jsomo(iint),ipos)
endif endif
end do end do
!print *,tableUniqueAlphas(:,:) print *,tableUniqueAlphas(:,:)
! prune list of alphas ! prune list of alphas
do i=1, N_int do i=1, N_int
@ -763,6 +772,7 @@ use bitmasks
Jsomo(i) = Isomo(i) Jsomo(i) = Isomo(i)
Jdomo(i) = Idomo(i) Jdomo(i) = Idomo(i)
enddo enddo
print *, " Isomo=",Isomo(1), " Idomo=", Idomo(1)
NalphaIcfg = 0 NalphaIcfg = 0
do i = 1, nholes do i = 1, nholes
@ -791,21 +801,22 @@ use bitmasks
Jsomo(jint) = IBCLR(Jsomo(jint),jpos) Jsomo(jint) = IBCLR(Jsomo(jint),jpos)
else if(vmotype(j) == 2)then else if(vmotype(j) == 2)then
Jdomo(jint) = IBCLR(Jdomo(jint),jpos) Jdomo(jint) = IBCLR(Jdomo(jint),jpos)
Jsomo(jint) = IBSET(Jsomo(jint),jpos)
endif endif
cycle cycle
endif endif
if(tableUniqueAlphas(pp,qq)) then if(tableUniqueAlphas(pp,qq)) then
do ii=1, N_int do ii=1, N_int
Jcfg(i,1) = Jsomo(i) Jcfg(ii,1) = Jsomo(ii)
Jcfg(i,2) = Jdomo(i) Jcfg(ii,2) = Jdomo(ii)
enddo enddo
call bitstring_to_list(Jcfg,listall,nelall,N_int) call bitstring_to_list(Jcfg,listall,nelall,N_int)
Nsomo_J = nelall Nsomo_J = nelall
if(Nsomo_J .ge. NSOMOMin) then 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) print *," Idx = ",idxI, "p = ",pp, " q = ",qq," Jsomo=",Jsomo(1), " Jdomo=",IOR(Jdomo(1),ISHFT(1_8,n_core_orb)-1)
NalphaIcfg += 1 NalphaIcfg += 1
alphasIcfg_list(:,1,idxI,NalphaIcfg) = Jcfg(:,1) alphasIcfg_list(:,1,idxI,NalphaIcfg) = Jcfg(:,1)
if(n_core_orb .le. 63)then if(n_core_orb .le. 63)then
@ -843,8 +854,8 @@ use bitmasks
! Check if this Icfg has been previously generated as a mono ! Check if this Icfg has been previously generated as a mono
ppExistsQ = .False. ppExistsQ = .False.
do i=1, N_int do i=1, N_int
Isomo(i) = iand(act_bitmask(i,1),Icfg(i,1)) Isomo(i) = iand(act_bitmask(i,1),psi_configuration(i,1,idxI))
Idomo(i) = iand(act_bitmask(i,1),Icfg(i,2)) Idomo(i) = iand(act_bitmask(i,1),psi_configuration(i,2,idxI))
enddo enddo
kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2))) kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
@ -1044,8 +1055,8 @@ END_PROVIDER
endif endif
do ii=1, N_int do ii=1, N_int
Jcfg(i,1) = Jsomo(i) Jcfg(ii,1) = Jsomo(ii)
Jcfg(i,2) = Jdomo(i) Jcfg(ii,2) = Jdomo(ii)
enddo enddo
call bitstring_to_list(Jcfg,listall,nelall,N_int) call bitstring_to_list(Jcfg,listall,nelall,N_int)