From 0234e46e1b5efb97e45b74f3dc80f79f0892d855 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Sun, 4 Dec 2022 00:25:15 +0100 Subject: [PATCH] Fixed alphalist. --- src/csf/configuration_CI_sigma_helpers.irp.f | 39 +++++++++++++------- 1 file changed, 25 insertions(+), 14 deletions(-) diff --git a/src/csf/configuration_CI_sigma_helpers.irp.f b/src/csf/configuration_CI_sigma_helpers.irp.f index 3794e8bb..2bad88c0 100644 --- a/src/csf/configuration_CI_sigma_helpers.irp.f +++ b/src/csf/configuration_CI_sigma_helpers.irp.f @@ -584,8 +584,8 @@ use bitmasks Jcfg = psi_configuration(:,:,idxI) 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)) + Isomo(i) = iand(act_bitmask(i,1),psi_configuration(i,1,idxI)) + Idomo(i) = iand(act_bitmask(i,1),psi_configuration(i,2,idxI)) enddo ! find out all pq holes possible @@ -638,8 +638,8 @@ use bitmasks ! 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)) + Isomo(i) = iand(reunion_of_act_virt_bitmask(i,1),psi_configuration(i,1,idxI)) + Idomo(i) = iand(reunion_of_act_virt_bitmask(i,2),psi_configuration(i,2,idxI)) Jsomo(i) = Isomo(i) Jdomo(i) = Idomo(i) enddo @@ -659,21 +659,24 @@ 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 qq = listvmos(j) + if(pp.eq.qq) cycle 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) + Jsomo(jint) = IBCLR(Jsomo(jint),jpos) endif do ii=1, N_int - Jcfg(i,1) = Jsomo(i) - Jcfg(i,2) = Jdomo(i) + Jcfg(ii,1) = Jsomo(ii) + Jcfg(ii,2) = Jdomo(ii) enddo call bitstring_to_list(Jcfg,listall,nelall,N_int) @@ -685,6 +688,7 @@ 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 cycle endif @@ -730,12 +734,15 @@ 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 cycle endif pqExistsQ = .FALSE. + !print *, " ndiffSOMO=",ndiffSOMO, " ndiffDOMO=", ndiffDOMO, " nxordiffSOMODOMO=",nxordiffSOMODOMO, " p=",pp," q=",qq + if(.NOT. pqExistsQ) then tableUniqueAlphas(pp,qq) = .TRUE. endif @@ -745,16 +752,18 @@ 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 - !print *,tableUniqueAlphas(:,:) + print *,tableUniqueAlphas(:,:) ! prune list of alphas do i=1, N_int @@ -763,6 +772,7 @@ use bitmasks Jsomo(i) = Isomo(i) Jdomo(i) = Idomo(i) enddo + print *, " Isomo=",Isomo(1), " Idomo=", Idomo(1) NalphaIcfg = 0 do i = 1, nholes @@ -791,21 +801,22 @@ 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 cycle endif if(tableUniqueAlphas(pp,qq)) then do ii=1, N_int - Jcfg(i,1) = Jsomo(i) - Jcfg(i,2) = Jdomo(i) + Jcfg(ii,1) = Jsomo(ii) + Jcfg(ii,2) = Jdomo(ii) 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) + 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 @@ -843,8 +854,8 @@ use bitmasks ! Check if this Icfg has been previously generated as a mono ppExistsQ = .False. 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)) + Isomo(i) = iand(act_bitmask(i,1),psi_configuration(i,1,idxI)) + Idomo(i) = iand(act_bitmask(i,1),psi_configuration(i,2,idxI)) enddo kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2))) @@ -1044,8 +1055,8 @@ END_PROVIDER endif do ii=1, N_int - Jcfg(i,1) = Jsomo(i) - Jcfg(i,2) = Jdomo(i) + Jcfg(ii,1) = Jsomo(ii) + Jcfg(ii,2) = Jdomo(ii) enddo call bitstring_to_list(Jcfg,listall,nelall,N_int)