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https://github.com/QuantumPackage/qp2.git
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Fixed bug in calculation of Nsomo_J.
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bc69ac42b1
commit
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@ -591,6 +591,7 @@ use bitmasks
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! find out all pq holes possible
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nholes = 0
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listholes=-1
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call bitstring_to_list(Isomo,listall,nelall,N_int)
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do iii=1,nelall
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@ -638,12 +639,19 @@ use bitmasks
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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(reunion_of_act_virt_bitmask(i,1),psi_configuration(i,1,idxI))
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Idomo(i) = iand(reunion_of_act_virt_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(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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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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@ -789,6 +797,7 @@ use bitmasks
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do j = 1, nvmos
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qq = listvmos(j)
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if(pp.eq.qq) cycle
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jint = shiftr(qq-1,bit_kind_shift) + 1
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jpos = qq-shiftl((jint-1),bit_kind_shift)-1
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if(vmotype(j) == 1)then
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@ -797,31 +806,25 @@ use bitmasks
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Jdomo(jint) = IBSET(Jdomo(jint),jpos)
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Jsomo(jint) = IBCLR(Jsomo(jint),jpos)
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endif
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if(pp .EQ. qq) then
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if(vmotype(j) == 1)then
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Jsomo(jint) = IBCLR(Jsomo(jint),jpos)
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else if(vmotype(j) == 2)then
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Jdomo(jint) = IBCLR(Jdomo(jint),jpos)
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Jsomo(jint) = IBSET(Jsomo(jint),jpos)
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endif
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cycle
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endif
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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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!call bitstring_to_list(Jcfg,listall,nelall,N_int)
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!Nsomo_J = nelall
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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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alphasIcfg_list(:,1,idxI,NalphaIcfg) = Jcfg(:,1)
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if(n_core_orb .le. 63)then
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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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@ -1892,8 +1892,10 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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nconnectedI, excitationIds, excitationTypes, diagfactors)
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!if(i .EQ. 1) then
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! print *,'k=',k,' kcfgSOMO=',alphas_Icfg(1,1,k),alphas_Icfg(2,1,k),' ',POPCNT(alphas_Icfg(1,1,k)),' &
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! kcfgDOMO=',alphas_Icfg(1,2,k),alphas_Icfg(2,2,k),' ',POPCNT(alphas_Icfg(1,2,k)), " NconnectedI=",nconnectedI
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! !print *,'k=',k,' kcfgSOMO=',alphas_Icfg(1,1,k),alphas_Icfg(2,1,k),' ',POPCNT(alphas_Icfg(1,1,k)),' &
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! !kcfgDOMO=',alphas_Icfg(1,2,k),alphas_Icfg(2,2,k),' ',POPCNT(alphas_Icfg(1,2,k)), " NconnectedI=",nconnectedI
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! print *,'k=',k,' kcfgSOMO=',alphas_Icfg(1,1,k),' ',POPCNT(alphas_Icfg(1,1,k)),' &
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! kcfgDOMO=',alphas_Icfg(1,2,k),' ',POPCNT(alphas_Icfg(1,2,k)), " NconnectedI=",nconnectedI
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!endif
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@ -1913,9 +1915,9 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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extype = excitationTypes(j)
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call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
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! for E_pp E_rs and E_ppE_rr case
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!if(k.eq.722)then
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! print *,"j=",j," k=",k,"p=",p,"q=",q,"NSOMOalpha=",NSOMOalpha, "pmodel=",pmodel,"qmodel=",qmodel, "extype=",extype
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!endif
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if(i.eq.1)then
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print *,"j=",j," k=",k,"p=",p,"q=",q,"NSOMOalpha=",NSOMOalpha, "pmodel=",pmodel,"qmodel=",qmodel, "extype=",extype
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endif
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rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
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colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
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!print *,"j=",j," Nsomo=",NSOMOalpha," rowsikpq=",rowsikpq," colsikpq=",colsikpq, " p=",pmodel," q=",qmodel, " extyp=",extype
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@ -329,8 +329,8 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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tmpU(kk,ii) = U_csf(ii,shift+kk)
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enddo
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enddo
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!tmpU =0.0d0
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!tmpU(1,1)=1.0d0
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tmpU =0.0d0
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tmpU(1,1)=1.0d0
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double precision :: irp_rdtsc
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double precision :: ticks_0, ticks_1
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integer*8 :: irp_imax
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@ -345,19 +345,19 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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enddo
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enddo
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!U_csf = 0.0d0
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!U_csf(1,1) = 1.0d0
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!u_in = 0.0d0
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!call convertWFfromCSFtoDET(N_st_diag,tmpU,U2)
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!call H_u_0_nstates_openmp(u_in,U2,N_st_diag,sze)
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!call convertWFfromDETtoCSF(N_st_diag,u_in(1,1),W_csf2(1,1))
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!do i=1,sze_csf
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! print *,"I=",i," qp=",W_csf2(i,1)," my=",W_csf(i,1)," diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
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! !if(dabs(dabs(W_csf2(i,1))-dabs(W_csf(i,1))) .gt. 1.0e-10)then
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! ! print *,"somo=",psi_configuration(1,1,i)," domo=",psi_configuration(1,2,i)," diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
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! !endif
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!end do
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!stop
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U_csf = 0.0d0
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U_csf(1,1) = 1.0d0
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u_in = 0.0d0
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call convertWFfromCSFtoDET(N_st_diag,tmpU,U2)
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call H_u_0_nstates_openmp(u_in,U2,N_st_diag,sze)
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call convertWFfromDETtoCSF(N_st_diag,u_in(1,1),W_csf2(1,1))
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do i=1,sze_csf
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print *,"I=",i," qp=",W_csf2(i,1)," my=",W_csf(i,1)," diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
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!if(dabs(dabs(W_csf2(i,1))-dabs(W_csf(i,1))) .gt. 1.0e-10)then
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! print *,"somo=",psi_configuration(1,1,i)," domo=",psi_configuration(1,2,i)," diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
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!endif
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end do
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stop
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deallocate(tmpW)
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deallocate(tmpU)
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endif
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