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https://github.com/QuantumPackage/qp2.git
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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
This commit is contained in:
commit
b7aa6f9847
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@ -94,6 +94,14 @@
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!call debug_spindet(Isomo,1)
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!call debug_spindet(Idomo,1)
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!print *,"Nholes=",nholes," Nvmos=",nvmos, " idxi=",idxI
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!do i = 1,nholes
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! print *,i,"->",listholes(i)
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!enddo
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!do i = 1,nvmos
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! print *,i,"->",listvmos(i)
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!enddo
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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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@ -209,17 +217,17 @@
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NalphaIcfg += 1
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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(Idomo,1)
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!call debug_spindet(Jdomo,1)
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alphasIcfg(1,1,NalphaIcfg) = Jsomo
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alphasIcfg(1,2,NalphaIcfg) = Jdomo
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alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
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endif
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end do
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end do
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end subroutine
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subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, excitationIds, excitationTypes)
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subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI, nconnectedI, excitationIds, excitationTypes)
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implicit none
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use bitmasks
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BEGIN_DOC
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@ -240,6 +248,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
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integer ,intent(in) :: idxI
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integer(bit_kind),intent(in) :: Ialpha(N_int,2)
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integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
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integer ,intent(out) :: idxs_connectedI(*)
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integer,intent(out) :: nconnectedI
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integer,intent(out) :: excitationIds(2,*)
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integer,intent(out) :: excitationTypes(*)
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@ -252,7 +261,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
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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,nsomoJ,nsomoalpha
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integer :: i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp
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nconnectedI = 0
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@ -265,7 +274,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
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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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!print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration
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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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@ -273,15 +282,14 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
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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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!print *,"-I--i=",i,diffSOMO,diffDOMO!Isomo,Jsomo,ndiffSOMO,ndiffDOMO
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!print *,POPCNT(IEOR(diffSOMO,diffDOMO)), 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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extyp = 3
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IJsomo = IEOR(Isomo, Jsomo)
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p = TRAILZ(AND(Isomo,IJsomo)) + 1
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IJsomo = IBCLR(IJsomo,p-1)
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@ -295,7 +303,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
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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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extyp = 2
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p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IBCLR(Isomo,p-1)
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@ -303,7 +311,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
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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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extyp = 1
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q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IBCLR(Isomo,q-1)
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@ -312,7 +320,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
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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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extyp = 4
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IJsomo = IEOR(Isomo, Jsomo)
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p = TRAILZ(AND(Jsomo,IJsomo)) + 1
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IJsomo = IBCLR(IJsomo,p-1)
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@ -320,8 +328,14 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
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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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starti = psi_config_data(i,1)
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endi = psi_config_data(i,2)
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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idxs_connectedI(nconnectedI)=starti
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excitationIds(1,nconnectedI)=p
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excitationIds(2,nconnectedI)=q
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excitationTypes(nconnectedI) = extyp
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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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@ -112,6 +112,14 @@ the input determinant \(|D_I\rangle\).
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!call debug_spindet(Isomo,1)
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!call debug_spindet(Idomo,1)
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!print *,"Nholes=",nholes," Nvmos=",nvmos, " idxi=",idxI
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!do i = 1,nholes
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! print *,i,"->",listholes(i)
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!enddo
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!do i = 1,nvmos
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! print *,i,"->",listvmos(i)
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!enddo
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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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@ -227,10 +235,10 @@ the input determinant \(|D_I\rangle\).
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NalphaIcfg += 1
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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(Idomo,1)
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!call debug_spindet(Jdomo,1)
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alphasIcfg(1,1,NalphaIcfg) = Jsomo
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alphasIcfg(1,2,NalphaIcfg) = Jdomo
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alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
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endif
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end do
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end do
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@ -244,7 +252,7 @@ Next step is to obtain the connected CFGs \(|I\rangle\) that belong to the selec
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given a RI configuration \(|\alpha\rangle\).
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#+begin_src f90 :main no :tangle configuration_CI_sigma_helpers.irp.f
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subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, excitationIds, excitationTypes)
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subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI, nconnectedI, excitationIds, excitationTypes)
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implicit none
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use bitmasks
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BEGIN_DOC
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@ -265,6 +273,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
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integer ,intent(in) :: idxI
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integer(bit_kind),intent(in) :: Ialpha(N_int,2)
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integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
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integer ,intent(out) :: idxs_connectedI(*)
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integer,intent(out) :: nconnectedI
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integer,intent(out) :: excitationIds(2,*)
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integer,intent(out) :: excitationTypes(*)
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@ -277,7 +286,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
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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,nsomoJ,nsomoalpha
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integer :: i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp
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nconnectedI = 0
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@ -290,7 +299,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
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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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!print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration
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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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@ -298,15 +307,14 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
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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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!print *,"-I--i=",i,diffSOMO,diffDOMO!Isomo,Jsomo,ndiffSOMO,ndiffDOMO
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!print *,POPCNT(IEOR(diffSOMO,diffDOMO)), 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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extyp = 3
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IJsomo = IEOR(Isomo, Jsomo)
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p = TRAILZ(AND(Isomo,IJsomo)) + 1
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IJsomo = IBCLR(IJsomo,p-1)
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@ -320,7 +328,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
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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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extyp = 2
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p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IBCLR(Isomo,p-1)
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@ -328,7 +336,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
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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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extyp = 1
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q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
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Isomo = IEOR(Isomo, Jsomo)
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Isomo = IBCLR(Isomo,q-1)
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@ -337,7 +345,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
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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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extyp = 4
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IJsomo = IEOR(Isomo, Jsomo)
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p = TRAILZ(AND(Jsomo,IJsomo)) + 1
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IJsomo = IBCLR(IJsomo,p-1)
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@ -345,8 +353,14 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
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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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starti = psi_config_data(i,1)
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endi = psi_config_data(i,2)
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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idxs_connectedI(nconnectedI)=starti
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excitationIds(1,nconnectedI)=p
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excitationIds(2,nconnectedI)=q
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excitationTypes(nconnectedI) = extyp
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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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