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Fixed bug in prototype construction. #143.

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This commit is contained in:
v1j4y 2021-02-08 23:52:49 +01:00
parent 6c64607b56
commit 30eae477cc
2 changed files with 36 additions and 14 deletions
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25
src/determinants/configuration_CI_sigma_helpers.irp.f
View File

@ -94,6 +94,14 @@
!call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1)
!print *,"Nholes=",nholes," Nvmos=",nvmos, " idxi=",idxI
!do i = 1,nholes
! print *,i,"->",listholes(i)
!enddo
!do i = 1,nvmos
! print *,i,"->",listvmos(i)
!enddo
! TODO cfg_seniority_index
do i = 1,nholes
p = listholes(i)
@ -209,17 +217,17 @@
NalphaIcfg += 1
!print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg
!call debug_spindet(Jsomo,1)
!call debug_spindet(Idomo,1)
!call debug_spindet(Jdomo,1)
alphasIcfg(1,1,NalphaIcfg) = Jsomo
alphasIcfg(1,2,NalphaIcfg) = Jdomo
alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
endif
end do
end do
end subroutine
subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, excitationIds, excitationTypes)
subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI, nconnectedI, excitationIds, excitationTypes)
implicit none
use bitmasks
BEGIN_DOC
@ -240,6 +248,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
integer ,intent(in) :: idxI
integer(bit_kind),intent(in) :: Ialpha(N_int,2)
integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
integer ,intent(out) :: idxs_connectedI(*)
integer,intent(out) :: nconnectedI
integer,intent(out) :: excitationIds(2,*)
integer,intent(out) :: excitationTypes(*)
@ -265,15 +274,16 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
Jdomo = psi_configuration(1,2,i)
!call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1)
!print *,"-J--i=",i,Jsomo,Isomo
!call debug_spindet(Jsomo,1)
!call debug_spindet(Jdomo,1)
print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration
call debug_spindet(Jsomo,1)
call debug_spindet(Jdomo,1)
diffSOMO = IEOR(Isomo,Jsomo)
diffDOMO = IEOR(Idomo,Jdomo)
ndiffSOMO = POPCNT(diffSOMO)
ndiffDOMO = POPCNT(diffDOMO)
!if((ndiffSOMO + ndiffDOMO) .EQ. 0) cycle
!print *,"-I--i=",i,Isomo,Jsomo,ndiffSOMO,ndiffDOMO
!print *,"-I--i=",i,diffSOMO,diffDOMO!Isomo,Jsomo,ndiffSOMO,ndiffDOMO
!print *,POPCNT(IEOR(diffSOMO,diffDOMO)), ndiffDOMO
if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
@ -322,6 +332,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
end select
excitationIds(1,nconnectedI)=p
excitationIds(2,nconnectedI)=q
idxs_connectedI(nconnectedI)=i
!print *,"------ > output p,q in obt=",p,q
endif
end do

25
src/determinants/configuration_CI_sigma_helpers.org
View File

@ -112,6 +112,14 @@ the input determinant \(|D_I\rangle\).
!call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1)
!print *,"Nholes=",nholes," Nvmos=",nvmos, " idxi=",idxI
!do i = 1,nholes
! print *,i,"->",listholes(i)
!enddo
!do i = 1,nvmos
! print *,i,"->",listvmos(i)
!enddo
! TODO cfg_seniority_index
do i = 1,nholes
p = listholes(i)
@ -227,10 +235,10 @@ the input determinant \(|D_I\rangle\).
NalphaIcfg += 1
!print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg
!call debug_spindet(Jsomo,1)
!call debug_spindet(Idomo,1)
!call debug_spindet(Jdomo,1)
alphasIcfg(1,1,NalphaIcfg) = Jsomo
alphasIcfg(1,2,NalphaIcfg) = Jdomo
alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
endif
end do
end do
@ -244,7 +252,7 @@ Next step is to obtain the connected CFGs \(|I\rangle\) that belong to the selec
given a RI configuration \(|\alpha\rangle\).
#+begin_src f90 :main no :tangle configuration_CI_sigma_helpers.irp.f
subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, excitationIds, excitationTypes)
subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI, nconnectedI, excitationIds, excitationTypes)
implicit none
use bitmasks
BEGIN_DOC
@ -265,6 +273,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
integer ,intent(in) :: idxI
integer(bit_kind),intent(in) :: Ialpha(N_int,2)
integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
integer ,intent(out) :: idxs_connectedI(*)
integer,intent(out) :: nconnectedI
integer,intent(out) :: excitationIds(2,*)
integer,intent(out) :: excitationTypes(*)
@ -290,15 +299,16 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
Jdomo = psi_configuration(1,2,i)
!call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1)
!print *,"-J--i=",i,Jsomo,Isomo
!call debug_spindet(Jsomo,1)
!call debug_spindet(Jdomo,1)
print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration
call debug_spindet(Jsomo,1)
call debug_spindet(Jdomo,1)
diffSOMO = IEOR(Isomo,Jsomo)
diffDOMO = IEOR(Idomo,Jdomo)
ndiffSOMO = POPCNT(diffSOMO)
ndiffDOMO = POPCNT(diffDOMO)
!if((ndiffSOMO + ndiffDOMO) .EQ. 0) cycle
!print *,"-I--i=",i,Isomo,Jsomo,ndiffSOMO,ndiffDOMO
!print *,"-I--i=",i,diffSOMO,diffDOMO!Isomo,Jsomo,ndiffSOMO,ndiffDOMO
!print *,POPCNT(IEOR(diffSOMO,diffDOMO)), ndiffDOMO
if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
@ -347,6 +357,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
end select
excitationIds(1,nconnectedI)=p
excitationIds(2,nconnectedI)=q
idxs_connectedI(nconnectedI)=i
!print *,"------ > output p,q in obt=",p,q
endif
end do