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https://github.com/QuantumPackage/qp2.git
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Fixed some bugs in generating alphs.
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v1j4y
parent
0f600519cb
commit
82409885de
@ -565,6 +565,7 @@ use bitmasks
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integer :: p, pp, p_s
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integer :: q, qq, q_s
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integer :: countalphas
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integer :: countelec
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logical :: pqAlreadyGenQ
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logical :: pqExistsQ
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logical :: ppExistsQ
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@ -584,9 +585,11 @@ use bitmasks
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Icfg = psi_configuration(:,:,idxI)
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Jcfg = psi_configuration(:,:,idxI)
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do i=1, N_int
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Isomo(i) = iand(act_bitmask(i,1),psi_configuration(i,1,idxI))
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Idomo(i) = iand(act_bitmask(i,2),psi_configuration(i,2,idxI))
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!print *,"idxI=",idxI
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do ii=1, N_int
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Isomo(ii) = iand(act_bitmask(ii,1),psi_configuration(ii,1,idxI))
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Idomo(ii) = iand(act_bitmask(ii,2),psi_configuration(ii,2,idxI))
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!print *,Isomo(ii), Idomo(ii)
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enddo
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! find out all pq holes possible
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@ -640,24 +643,22 @@ use bitmasks
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! Now find the allowed (p,q) excitations
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do ii=1, N_int
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!Isomo(ii) = iand(reunion_of_act_virt_bitmask(i,1),psi_configuration(ii,1,idxI))
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!Idomo(ii) = iand(reunion_of_act_virt_bitmask(i,2),psi_configuration(ii,2,idxI))
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Isomo(ii) = psi_configuration(ii,1,idxI)
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Idomo(ii) = psi_configuration(ii,2,idxI)
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!Isomo(ii) = iand(reunion_of_act_virt_bitmask(ii,1),psi_configuration(ii,1,idxI))
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!Idomo(ii) = iand(reunion_of_act_virt_bitmask(ii,2),psi_configuration(ii,2,idxI))
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Isomo(ii) = iand(act_bitmask(ii,1),psi_configuration(ii,1,idxI))
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Idomo(ii) = iand(act_bitmask(ii,2),psi_configuration(ii,2,idxI))
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!Isomo(ii) = psi_configuration(ii,1,idxI)
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!Idomo(ii) = psi_configuration(ii,2,idxI)
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Jsomo(ii) = Isomo(ii)
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Jdomo(ii) = Idomo(ii)
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enddo
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!print *,"I=",idxI
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!print *,"Isomo=",Isomo(1)!, Isomo(2)
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!print *,"Idomo=",Idomo(1)!, Idomo(2)
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!print *,listholes
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!print *,listvmos
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if(Nsomo_I .EQ. 0) then
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kstart = 1
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else
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kstart = cfg_seniority_index(max(NSOMOMin,Nsomo_I-2))
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endif
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kstart = 1
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kend = idxI-1
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do i = 1,nholes
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@ -690,9 +691,6 @@ use bitmasks
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Nsomo_J += POPCNT(Jsomo(ii))
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enddo
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!call bitstring_to_list(Jcfg(1,1),listall,nelall,N_int)
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!Nsomo_J = nelall
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! Check for Minimal alpha electrons (MS)
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if(Nsomo_J.lt.MS)then
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if(vmotype(j) == 1)then
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@ -716,9 +714,9 @@ use bitmasks
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ndiffDOMO = 0
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nxordiffSOMODOMO = 0
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do ii = 1, N_int
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diffSOMO = IEOR(Jcfg(ii,1),iand(reunion_of_act_virt_bitmask(ii,1),psi_configuration(ii,1,k)))
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diffSOMO = IEOR(Jcfg(ii,1),iand(act_bitmask(ii,1),psi_configuration(ii,1,k)))
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ndiffSOMO += POPCNT(diffSOMO)
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diffDOMO = IEOR(Jcfg(ii,2),iand(reunion_of_act_virt_bitmask(ii,2),psi_configuration(ii,2,k)))
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diffDOMO = IEOR(Jcfg(ii,2),iand(act_bitmask(ii,2),psi_configuration(ii,2,k)))
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xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
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ndiffDOMO += POPCNT(diffDOMO)
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nxordiffSOMODOMO += POPCNT(xordiffSOMODOMO)
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@ -773,16 +771,26 @@ use bitmasks
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end do
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!print *,tableUniqueAlphas(:,:)
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! prune list of alphas
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do i=1, N_int
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Isomo(i) = iand(act_bitmask(i,1),psi_configuration(i,1,idxI))
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Idomo(i) = iand(act_bitmask(i,2),psi_configuration(i,2,idxI))
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Jsomo(i) = Isomo(i)
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Jdomo(i) = Idomo(i)
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do ii=1, N_int
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Isomo(ii) = iand(act_bitmask(ii,1),psi_configuration(ii,1,idxI))
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Idomo(ii) = iand(act_bitmask(ii,2),psi_configuration(ii,2,idxI))
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!Isomo(ii) = psi_configuration(ii,1,idxI)
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!Idomo(ii) = psi_configuration(ii,2,idxI)
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Jsomo(ii) = Isomo(ii)
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Jdomo(ii) = Idomo(ii)
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enddo
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!print *, " Isomo=",Isomo(1), " Idomo=", Idomo(1)
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!countelec=0
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!do ii=1, N_int
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! countelec += POPCNT(Icfg(ii,1))*1 + POPCNT(Icfg(ii,2))*2
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!enddo
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!if(countelec .ne. 14)then
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! print *," idxI=",idxI, "00countelec=",countelec, " bit_kind_size=",bit_kind_size, " nvmo=",nvmos," mo_num=",mo_num
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! stop
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!endif
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NalphaIcfg = 0
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do i = 1, nholes
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pp = listholes(i)
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@ -809,21 +817,23 @@ use bitmasks
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if(tableUniqueAlphas(pp,qq)) then
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Nsomo_J = 0
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do ii=1, N_int
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Jcfg(ii,1) = Jsomo(ii)
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Jcfg(ii,2) = Jdomo(ii)
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Nsomo_J += POPCNT(Jsomo(ii))
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enddo
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!call bitstring_to_list(Jcfg,listall,nelall,N_int)
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!Nsomo_J = nelall
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Nsomo_J = 0
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countelec = 0
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do ii=1, N_int
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Jcfg(ii,1) = Jsomo(ii)
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Jcfg(ii,2) = Jdomo(ii)
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Nsomo_J += POPCNT(Jsomo(ii))
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countelec += POPCNT(Jsomo(ii))*1 + POPCNT(Jdomo(ii))*2
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enddo
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if(Nsomo_J .ge. NSOMOMin) then
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!print *," Idx = ",idxI, "p = ",pp, " q = ",qq," Jsomo=",Jsomo(1), " Jdomo=",IOR(Jdomo(1),ISHFT(1_8,n_core_orb)-1)
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NalphaIcfg += 1
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!print *," Idx = ",idxI, " Nalpha=",NalphaIcfg
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!if(idxI.eq.8)then
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! print *," 1 Idx = ",idxI, " Nalpha=",NalphaIcfg, " n_core_orb=",n_core_orb
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!endif
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alphasIcfg_list(:,1,idxI,NalphaIcfg) = Jcfg(:,1)
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alphasIcfg_list(:,2,idxI,NalphaIcfg) = Jcfg(:,2)
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if(n_core_orb .le. 64)then
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alphasIcfg_list(1,2,idxI,NalphaIcfg) = IOR(Jcfg(1,2),ISHFT(1_8,n_core_orb)-1)
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else
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@ -839,6 +849,7 @@ use bitmasks
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endif
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NalphaIcfg_list(idxI) = NalphaIcfg
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endif
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!print *," ", NalphaIcfg, Jsomo(1), Jsomo(2), "|", Jdomo(1), Jdomo(2)
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endif
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if(vmotype(j) == 1)then
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@ -858,12 +869,14 @@ use bitmasks
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! Check if this Icfg has been previously generated as a mono
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ppExistsQ = .False.
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do i=1, N_int
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Isomo(i) = iand(act_bitmask(i,1),psi_configuration(i,1,idxI))
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Idomo(i) = iand(act_bitmask(i,2),psi_configuration(i,2,idxI))
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do ii=1, N_int
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Isomo(ii) = iand(act_bitmask(ii,1),psi_configuration(ii,1,idxI))
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Idomo(ii) = iand(act_bitmask(ii,2),psi_configuration(ii,2,idxI))
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enddo
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!Icfg = psi_configuration(:,:,idxI)
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kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
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!kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
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kstart = 1
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ndiffDOMO = 0
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do k = kstart, idxI-1
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ndiffSOMO = 0
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@ -871,7 +884,7 @@ use bitmasks
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diffSOMO = IEOR(Icfg(ii,1),iand(act_bitmask(ii,1),psi_configuration(ii,1,k)))
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ndiffSOMO += POPCNT(diffSOMO)
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end do
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! ndiffSOMO cannot be 0 (I /= k)
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! ndiffSOMO cannot be 0 (I /= k) if idxI is a single ex
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! if ndiffSOMO /= 2 then it has to be greater than 2 and hense
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! this Icfg could not have been generated before.
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if (ndiffSOMO /= 2) cycle
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@ -897,9 +910,11 @@ use bitmasks
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alphasIcfg_list(:,2,idxI,NalphaIcfg) = Icfg(:,2)
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NalphaIcfg_list(idxI) = NalphaIcfg
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endif
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!print *," ---> ", NalphaIcfg, Icfg(1,1), Icfg(2,1), "|", Icfg(1,2), Icfg(2,2)
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endif
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NalphaIcfg = 0
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enddo ! end loop idxI
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call wall_time(t1)
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print *, 'Preparation : ', t1 - t0
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@ -954,9 +969,9 @@ END_PROVIDER
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logical :: ppExistsQ
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integer :: listall(N_int*bit_kind_size), nelall
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do i=1, N_int
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Isomo(i) = iand(act_bitmask(i,1),Icfg(i,1))
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Idomo(i) = iand(act_bitmask(i,2),Icfg(i,2))
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do ii=1, N_int
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Isomo(ii) = iand(act_bitmask(ii,1),Icfg(ii,1))
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Idomo(ii) = iand(act_bitmask(ii,2),Icfg(ii,2))
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enddo
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!print*,"Input cfg"
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@ -1016,11 +1031,11 @@ END_PROVIDER
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tableUniqueAlphas = .FALSE.
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! Now find the allowed (p,q) excitations
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do i=1, N_int
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Isomo(i) = iand(act_bitmask(i,1),Icfg(i,1))
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Idomo(i) = iand(act_bitmask(i,2),Icfg(i,2))
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Jsomo(i) = Isomo(i)
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Jdomo(i) = Idomo(i)
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do ii=1, N_int
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Isomo(ii) = iand(act_bitmask(ii,1),Icfg(ii,1))
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Idomo(ii) = iand(act_bitmask(ii,2),Icfg(ii,2))
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Jsomo(ii) = Isomo(ii)
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Jdomo(ii) = Idomo(ii)
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enddo
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! Now find the allowed (p,q) excitations
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@ -1159,11 +1174,11 @@ END_PROVIDER
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!print *,tableUniqueAlphas(:,:)
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! prune list of alphas
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do i=1, N_int
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Isomo(i) = iand(act_bitmask(i,1),Icfg(i,1))
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Idomo(i) = iand(act_bitmask(i,2),Icfg(i,2))
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Jsomo(i) = Isomo(i)
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Jdomo(i) = Idomo(i)
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do ii=1, N_int
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Isomo(ii) = iand(act_bitmask(ii,1),Icfg(ii,1))
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Idomo(ii) = iand(act_bitmask(ii,2),Icfg(ii,2))
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Jsomo(ii) = Isomo(ii)
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Jdomo(ii) = Idomo(ii)
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enddo
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NalphaIcfg = 0
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@ -1191,7 +1206,8 @@ END_PROVIDER
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! SOMO
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NalphaIcfg += 1
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alphasIcfg_list(:,1,idxI,NalphaIcfg) = Jcfg(:,1)
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if(n_core_orb .le. 63)then
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alphasIcfg_list(:,2,idxI,NalphaIcfg) = Jcfg(:,2)
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if(n_core_orb .le. 64)then
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alphasIcfg_list(1,2,idxI,NalphaIcfg) = IOR(Jcfg(1,2),ISHFT(1_8,n_core_orb)-1)
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else
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n_core_orb_64 = n_core_orb
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