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Almost donw with blas. #143.
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v1j4y
parent
347889d2fb
commit
1117aa454f
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@ -93,6 +93,8 @@
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!print *,"Isomo"
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!call debug_spindet(Isomo,1)
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!call debug_spindet(Idomo,1)
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! TODO cfg_seniority_index
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do i = 1,nholes
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p = listholes(i)
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do j = 1,nvmos
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@ -178,6 +180,7 @@
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p = listholes(i)
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do j = 1, nvmos
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q = listvmos(j)
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if(p .EQ. q) cycle
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if(tableUniqueAlphas(p,q)) then
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if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
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! SOMO -> VMO
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@ -205,7 +208,7 @@
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endif
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NalphaIcfg += 1
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!print *,p,q,"|",holetype(i),vmotype(j)
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!print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg
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!call debug_spindet(Jsomo,1)
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!call debug_spindet(Jdomo,1)
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alphasIcfg(1,1,NalphaIcfg) = Jsomo
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@ -247,61 +250,77 @@ subroutine obtain_connected_I_foralpha(Ialpha, connectedI, nconnectedI, excitati
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integer*8 :: diffDOMO
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integer :: ndiffSOMO
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integer :: ndiffDOMO
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integer :: i,j,k,l,p,q,nsomoI,nsomoalpha
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integer :: i,j,k,l,p,q,nsomoJ,nsomoalpha
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nconnectedI = 0
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p = 0
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q = 0
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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do i=1,N_configuration
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diffSOMO = IEOR(Isomo,psi_configuration(1,1,i))
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diffDOMO = IEOR(Idomo,psi_configuration(1,2,i))
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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Jsomo = psi_configuration(1,1,i)
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Jdomo = psi_configuration(1,2,i)
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!call debug_spindet(Isomo,1)
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!call debug_spindet(Idomo,1)
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!print *,"-J--i=",i,Jsomo,Isomo
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!call debug_spindet(Jsomo,1)
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!call debug_spindet(Jdomo,1)
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diffSOMO = IEOR(Isomo,Jsomo)
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diffDOMO = IEOR(Idomo,Jdomo)
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ndiffSOMO = POPCNT(diffSOMO)
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ndiffDOMO = POPCNT(diffDOMO)
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if((ndiffSOMO + ndiffDOMO) .EQ. 0) cycle
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!print *,"-I--i=",i,Isomo,Jsomo,ndiffSOMO,ndiffDOMO
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if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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select case(ndiffDOMO)
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case (0)
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! SOMO -> VMO
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!print *,"obt SOMO -> VMO"
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excitationTypes(nconnectedI) = 3
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Jsomo = IEOR(Isomo, psi_configuration(1,1,i))
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p = TRAILZ(iand(Jsomo,Isomo))
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q = TRAILZ(iand(Jsomo,psi_configuration(1,1,i)))
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Jsomo = IEOR(Isomo, Jsomo)
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p = TRAILZ(Jsomo) + 1
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Jsomo = IBCLR(Jsomo,p-1)
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q = TRAILZ(Jsomo) + 1
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case (1)
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! DOMO -> VMO
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! or
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! SOMO -> SOMO
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nsomoI = POPCNT(psi_configuration(1,1,i))
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nsomoJ = POPCNT(Jsomo)
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nsomoalpha = POPCNT(Isomo)
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if(nsomoI .GT. nsomoalpha) then
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if(nsomoJ .GT. nsomoalpha) then
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! DOMO -> VMO
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!print *,"obt DOMO -> VMO"
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excitationTypes(nconnectedI) = 2
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Jdomo = IEOR(Idomo, psi_configuration(1,2,i))
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Jsomo = IEOR(Jdomo,IEOR(Isomo, psi_configuration(1,1,i)))
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p = TRAILZ(Jdomo)
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q = TRAILZ(Jsomo)
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Isomo = IOR(IEOR(Isomo, Jsomo),IEOR(Idomo,Jdomo))
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p = TRAILZ(Isomo) + 1
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Isomo = IBCLR(Isomo,p-1)
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q = TRAILZ(Isomo) + 1
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else
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! SOMO -> SOMO
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!print *,"obt SOMO -> SOMO"
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excitationTypes(nconnectedI) = 1
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Jdomo = IEOR(Idomo, psi_configuration(1,2,i))
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Jsomo = IEOR(Jdomo,IEOR(Isomo, psi_configuration(1,1,i)))
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q = TRAILZ(Jdomo)
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p = TRAILZ(Jsomo)
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Isomo = IOR(IEOR(Isomo, Jsomo),IEOR(Idomo,Jdomo))
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p = TRAILZ(Isomo) + 1
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Isomo = IBCLR(Isomo,p-1)
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q = TRAILZ(Isomo) + 1
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end if
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case (2)
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! DOMO -> SOMO
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!print *,"obt DOMO -> SOMO"
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excitationTypes(nconnectedI) = 4
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Jdomo = IEOR(Idomo, psi_configuration(1,2,i))
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p = TRAILZ(iand(Jdomo,Idomo))
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q = TRAILZ(iand(Jdomo,psi_configuration(1,2,i)))
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Isomo = IEOR(Isomo, Jsomo)
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p = TRAILZ(Isomo) + 1
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Isomo = IBCLR(Isomo,p-1)
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q = TRAILZ(Isomo) + 1
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case default
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print *,"something went wront in get connectedI"
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end select
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excitationIds(1,nconnectedI)=p
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excitationIds(2,nconnectedI)=q
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!print *,"------ > output p,q in obt=",p,q
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endif
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end do
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@ -318,3 +337,77 @@ end subroutine obtain_connected_I_foralpha
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NSOMO += POPCNT(Icfg(i,1))
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enddo
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end function getNSOMO
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subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmodel)
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implicit none
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BEGIN_DOC
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! This function converts the orbital ids
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! in real space to those used in model space
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! in order to identify the matrices required
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! for the calculation of MEs.
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!
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! The type of excitations are ordered as follows:
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! Type 1 - SOMO -> SOMO
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! Type 2 - DOMO -> VMO
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! Type 3 - SOMO -> VMO
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! Type 4 - DOMO -> SOMO
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END_DOC
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integer(bit_kind),intent(in) :: Ialpha(N_int,2)
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integer(bit_kind),intent(in) :: Jcfg(N_int,2)
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integer,intent(in) :: p,q
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integer,intent(in) :: extype
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integer,intent(out) :: pmodel,qmodel
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integer*8 :: Isomo
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integer*8 :: Idomo
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integer*8 :: Jsomo
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integer*8 :: Jdomo
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integer*8 :: mask
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integer :: pos0,pos0prev
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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Jsomo = Jcfg(1,1)
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Jdomo = Jcfg(1,2)
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pos0prev = 0
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pmodel = p
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qmodel = q
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!print *,"input pq=",p,q
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select case(extype)
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case (1)
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! SOMO -> SOMO
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! remove all domos
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!print *,"type -> SOMO -> SOMO"
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mask = IBSET(0_8,p) - 1
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pmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
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mask = IBSET(0_8,q) - 1
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qmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
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case (2)
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! DOMO -> VMO
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! remove all domos except one at p
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!print *,"type -> DOMO -> VMO"
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mask = IBSET(0_8,p) - 1
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pmodel = POPCNT(mask) - POPCNT(AND(Jsomo,mask)) - n_core_orb + 1
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mask = IBSET(0_8,q) - 1
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qmodel = POPCNT(mask) - POPCNT(AND(Jsomo,mask)) - n_core_orb + 1
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case (3)
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! SOMO -> VMO
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!print *,"type -> SOMO -> VMO"
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Isomo = IEOR(Isomo,Jsomo)
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mask = IBSET(0_8,p) - 1
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pmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
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mask = IBSET(0_8,q) - 1
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qmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
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case (4)
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! DOMO -> SOMO
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! remove all domos except one at p
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!print *,"type -> DOMO -> SOMO"
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Isomo = IEOR(Isomo,Jsomo)
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mask = IBSET(0_8,p) - 1
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pmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
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mask = IBSET(0_8,q) - 1
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qmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
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case default
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print *,"something is wrong in convertOrbIdsToModelSpaceIds"
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end select
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!print *,p,q,"model ids=",pmodel,qmodel
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end subroutine convertOrbIdsToModelSpaceIds
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@ -198,6 +198,7 @@ the input determinant \(|D_I\rangle\).
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p = listholes(i)
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do j = 1, nvmos
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q = listvmos(j)
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if(p .EQ. q) cycle
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if(tableUniqueAlphas(p,q)) then
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if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
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! SOMO -> VMO
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@ -225,7 +226,7 @@ the input determinant \(|D_I\rangle\).
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endif
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NalphaIcfg += 1
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!print *,p,q,"|",holetype(i),vmotype(j)
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!print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg
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!call debug_spindet(Jsomo,1)
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!call debug_spindet(Jdomo,1)
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alphasIcfg(1,1,NalphaIcfg) = Jsomo
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@ -274,61 +275,77 @@ subroutine obtain_connected_I_foralpha(Ialpha, connectedI, nconnectedI, excitati
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integer*8 :: diffDOMO
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integer :: ndiffSOMO
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integer :: ndiffDOMO
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integer :: i,j,k,l,p,q,nsomoI,nsomoalpha
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integer :: i,j,k,l,p,q,nsomoJ,nsomoalpha
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nconnectedI = 0
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p = 0
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q = 0
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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do i=1,N_configuration
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diffSOMO = IEOR(Isomo,psi_configuration(1,1,i))
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diffDOMO = IEOR(Idomo,psi_configuration(1,2,i))
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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Jsomo = psi_configuration(1,1,i)
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Jdomo = psi_configuration(1,2,i)
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!call debug_spindet(Isomo,1)
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!call debug_spindet(Idomo,1)
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!print *,"-J--i=",i,Jsomo,Isomo
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!call debug_spindet(Jsomo,1)
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!call debug_spindet(Jdomo,1)
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diffSOMO = IEOR(Isomo,Jsomo)
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diffDOMO = IEOR(Idomo,Jdomo)
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ndiffSOMO = POPCNT(diffSOMO)
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ndiffDOMO = POPCNT(diffDOMO)
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if((ndiffSOMO + ndiffDOMO) .EQ. 0) cycle
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!print *,"-I--i=",i,Isomo,Jsomo,ndiffSOMO,ndiffDOMO
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if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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select case(ndiffDOMO)
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case (0)
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! SOMO -> VMO
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!print *,"obt SOMO -> VMO"
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excitationTypes(nconnectedI) = 3
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Jsomo = IEOR(Isomo, psi_configuration(1,1,i))
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p = TRAILZ(iand(Jsomo,Isomo))
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q = TRAILZ(iand(Jsomo,psi_configuration(1,1,i)))
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Jsomo = IEOR(Isomo, Jsomo)
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p = TRAILZ(Jsomo) + 1
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Jsomo = IBCLR(Jsomo,p-1)
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q = TRAILZ(Jsomo) + 1
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case (1)
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! DOMO -> VMO
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! or
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! SOMO -> SOMO
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nsomoI = POPCNT(psi_configuration(1,1,i))
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nsomoJ = POPCNT(Jsomo)
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nsomoalpha = POPCNT(Isomo)
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if(nsomoI .GT. nsomoalpha) then
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if(nsomoJ .GT. nsomoalpha) then
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! DOMO -> VMO
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!print *,"obt DOMO -> VMO"
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excitationTypes(nconnectedI) = 2
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Jdomo = IEOR(Idomo, psi_configuration(1,2,i))
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Jsomo = IEOR(Jdomo,IEOR(Isomo, psi_configuration(1,1,i)))
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p = TRAILZ(Jdomo)
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q = TRAILZ(Jsomo)
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Isomo = IOR(IEOR(Isomo, Jsomo),IEOR(Idomo,Jdomo))
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p = TRAILZ(Isomo) + 1
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Isomo = IBCLR(Isomo,p-1)
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q = TRAILZ(Isomo) + 1
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else
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! SOMO -> SOMO
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!print *,"obt SOMO -> SOMO"
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excitationTypes(nconnectedI) = 1
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Jdomo = IEOR(Idomo, psi_configuration(1,2,i))
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Jsomo = IEOR(Jdomo,IEOR(Isomo, psi_configuration(1,1,i)))
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q = TRAILZ(Jdomo)
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p = TRAILZ(Jsomo)
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Isomo = IOR(IEOR(Isomo, Jsomo),IEOR(Idomo,Jdomo))
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p = TRAILZ(Isomo) + 1
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Isomo = IBCLR(Isomo,p-1)
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q = TRAILZ(Isomo) + 1
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end if
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case (2)
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! DOMO -> SOMO
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!print *,"obt DOMO -> SOMO"
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excitationTypes(nconnectedI) = 4
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Jdomo = IEOR(Idomo, psi_configuration(1,2,i))
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p = TRAILZ(iand(Jdomo,Idomo))
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q = TRAILZ(iand(Jdomo,psi_configuration(1,2,i)))
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Isomo = IEOR(Isomo, Jsomo)
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p = TRAILZ(Isomo) + 1
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Isomo = IBCLR(Isomo,p-1)
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q = TRAILZ(Isomo) + 1
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case default
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print *,"something went wront in get connectedI"
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end select
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excitationIds(1,nconnectedI)=p
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excitationIds(2,nconnectedI)=q
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!print *,"------ > output p,q in obt=",p,q
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endif
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end do
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@ -336,6 +353,18 @@ subroutine obtain_connected_I_foralpha(Ialpha, connectedI, nconnectedI, excitati
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end subroutine obtain_connected_I_foralpha
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#+end_src
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#+begin_src fortran
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print *,TRAILZ(9)
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print *,IBCLR(8,TRAILZ(9))
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print *,TRAILZ(IBCLR(8,TRAILZ(9)))
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#+end_src
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#+RESULTS:
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| 0 |
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| 8 |
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| 3 |
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** Function to get the NSOMOs (seniority)
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#+begin_src f90 :main no :tangle configuration_CI_sigma_helpers.irp.f
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@ -350,3 +379,120 @@ end subroutine obtain_connected_I_foralpha
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enddo
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end function getNSOMO
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#+end_src
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** Function to convert p,q to model space ids
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This function converts the real orbital ids \(i,j\) to model
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space ids \(p,q\) which depend only on the number of somos.
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#+begin_src f90 :main no :tangle configuration_CI_sigma_helpers.irp.f
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subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmodel)
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implicit none
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BEGIN_DOC
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! This function converts the orbital ids
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! in real space to those used in model space
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! in order to identify the matrices required
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! for the calculation of MEs.
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!
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! The type of excitations are ordered as follows:
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! Type 1 - SOMO -> SOMO
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! Type 2 - DOMO -> VMO
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! Type 3 - SOMO -> VMO
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! Type 4 - DOMO -> SOMO
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END_DOC
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integer(bit_kind),intent(in) :: Ialpha(N_int,2)
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integer(bit_kind),intent(in) :: Jcfg(N_int,2)
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integer,intent(in) :: p,q
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integer,intent(in) :: extype
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integer,intent(out) :: pmodel,qmodel
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integer*8 :: Isomo
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integer*8 :: Idomo
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integer*8 :: Jsomo
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integer*8 :: Jdomo
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integer*8 :: mask
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integer :: pos0,pos0prev
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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Jsomo = Jcfg(1,1)
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Jdomo = Jcfg(1,2)
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pos0prev = 0
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pmodel = p
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qmodel = q
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!print *,"input pq=",p,q
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select case(extype)
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case (1)
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! SOMO -> SOMO
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! remove all domos
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!print *,"type -> SOMO -> SOMO"
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mask = IBSET(0_8,p) - 1
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pmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
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mask = IBSET(0_8,q) - 1
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qmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
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case (2)
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! DOMO -> VMO
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! remove all domos except one at p
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!print *,"type -> DOMO -> VMO"
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mask = IBSET(0_8,p) - 1
|
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pmodel = POPCNT(mask) - POPCNT(AND(Jsomo,mask)) - n_core_orb + 1
|
||||
mask = IBSET(0_8,q) - 1
|
||||
qmodel = POPCNT(mask) - POPCNT(AND(Jsomo,mask)) - n_core_orb + 1
|
||||
case (3)
|
||||
! SOMO -> VMO
|
||||
!print *,"type -> SOMO -> VMO"
|
||||
Isomo = IEOR(Isomo,Jsomo)
|
||||
mask = IBSET(0_8,p) - 1
|
||||
pmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
|
||||
mask = IBSET(0_8,q) - 1
|
||||
qmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
|
||||
case (4)
|
||||
! DOMO -> SOMO
|
||||
! remove all domos except one at p
|
||||
!print *,"type -> DOMO -> SOMO"
|
||||
Isomo = IEOR(Isomo,Jsomo)
|
||||
mask = IBSET(0_8,p) - 1
|
||||
pmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
|
||||
mask = IBSET(0_8,q) - 1
|
||||
qmodel = POPCNT(mask) - POPCNT(AND(Isomo,mask)) - n_core_orb + 1
|
||||
case default
|
||||
print *,"something is wrong in convertOrbIdsToModelSpaceIds"
|
||||
end select
|
||||
!print *,p,q,"model ids=",pmodel,qmodel
|
||||
end subroutine convertOrbIdsToModelSpaceIds
|
||||
#+end_src
|
||||
|
||||
#+begin_src fortran
|
||||
integer :: i
|
||||
integer :: count
|
||||
count = 0
|
||||
i = 8-1
|
||||
do while(i.GT.0 .AND. count .LT.10)
|
||||
print *,i,TRAILZ(i),IBCLR(i,TRAILZ(i))
|
||||
i = IBCLR(i,TRAILZ(i)-1)
|
||||
count = count + 1
|
||||
end do
|
||||
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
| 7 | 0 | 6 |
|
||||
| 7 | 0 | 6 |
|
||||
| 7 | 0 | 6 |
|
||||
| 7 | 0 | 6 |
|
||||
| 7 | 0 | 6 |
|
||||
| 7 | 0 | 6 |
|
||||
| 7 | 0 | 6 |
|
||||
| 7 | 0 | 6 |
|
||||
| 7 | 0 | 6 |
|
||||
| 7 | 0 | 6 |
|
||||
|
||||
#+begin_src fortran
|
||||
print *,IBSET(0_8,4)-1
|
||||
print *,POPCNT(IBSET(0_8,4)-1) - POPCNT(AND(716,IBSET(0_8,4)-1))
|
||||
print *,POPCNT(IBSET(0_8,8)-1) - POPCNT(AND(716,IBSET(0_8,8)-1))
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
| 15 |
|
||||
| 2 |
|
||||
| 4 |
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user