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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf

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Anthony Scemama 2021-02-09 12:14:59 +01:00
commit b7aa6f9847
2 changed files with 52 additions and 24 deletions
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38
src/determinants/configuration_CI_sigma_helpers.irp.f
View File

@ -94,6 +94,14 @@
!call debug_spindet(Isomo,1) !call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,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 ! TODO cfg_seniority_index
do i = 1,nholes do i = 1,nholes
p = listholes(i) p = listholes(i)
@ -209,17 +217,17 @@
NalphaIcfg += 1 NalphaIcfg += 1
!print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg !print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg
!call debug_spindet(Jsomo,1) !call debug_spindet(Idomo,1)
!call debug_spindet(Jdomo,1) !call debug_spindet(Jdomo,1)
alphasIcfg(1,1,NalphaIcfg) = Jsomo alphasIcfg(1,1,NalphaIcfg) = Jsomo
alphasIcfg(1,2,NalphaIcfg) = Jdomo alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
endif endif
end do end do
end do end do
end subroutine 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 implicit none
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
@ -240,6 +248,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
integer ,intent(in) :: idxI integer ,intent(in) :: idxI
integer(bit_kind),intent(in) :: Ialpha(N_int,2) integer(bit_kind),intent(in) :: Ialpha(N_int,2)
integer(bit_kind),intent(out) :: connectedI(N_int,2,*) integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
integer ,intent(out) :: idxs_connectedI(*)
integer,intent(out) :: nconnectedI integer,intent(out) :: nconnectedI
integer,intent(out) :: excitationIds(2,*) integer,intent(out) :: excitationIds(2,*)
integer,intent(out) :: excitationTypes(*) integer,intent(out) :: excitationTypes(*)
@ -252,7 +261,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
integer*8 :: diffDOMO integer*8 :: diffDOMO
integer :: ndiffSOMO integer :: ndiffSOMO
integer :: ndiffDOMO integer :: ndiffDOMO
integer :: i,j,k,l,p,q,nsomoJ,nsomoalpha integer :: i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp
nconnectedI = 0 nconnectedI = 0
@ -265,7 +274,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
Jdomo = psi_configuration(1,2,i) Jdomo = psi_configuration(1,2,i)
!call debug_spindet(Isomo,1) !call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1) !call debug_spindet(Idomo,1)
!print *,"-J--i=",i,Jsomo,Isomo !print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration
!call debug_spindet(Jsomo,1) !call debug_spindet(Jsomo,1)
!call debug_spindet(Jdomo,1) !call debug_spindet(Jdomo,1)
diffSOMO = IEOR(Isomo,Jsomo) diffSOMO = IEOR(Isomo,Jsomo)
@ -273,15 +282,14 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
ndiffSOMO = POPCNT(diffSOMO) ndiffSOMO = POPCNT(diffSOMO)
ndiffDOMO = POPCNT(diffDOMO) ndiffDOMO = POPCNT(diffDOMO)
!if((ndiffSOMO + ndiffDOMO) .EQ. 0) cycle !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 if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
select case(ndiffDOMO) select case(ndiffDOMO)
case (0) case (0)
! SOMO -> VMO ! SOMO -> VMO
!print *,"obt SOMO -> VMO" !print *,"obt SOMO -> VMO"
excitationTypes(nconnectedI) = 3 extyp = 3
IJsomo = IEOR(Isomo, Jsomo) IJsomo = IEOR(Isomo, Jsomo)
p = TRAILZ(AND(Isomo,IJsomo)) + 1 p = TRAILZ(AND(Isomo,IJsomo)) + 1
IJsomo = IBCLR(IJsomo,p-1) IJsomo = IBCLR(IJsomo,p-1)
@ -295,7 +303,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
if(nsomoJ .GT. nsomoalpha) then if(nsomoJ .GT. nsomoalpha) then
! DOMO -> VMO ! DOMO -> VMO
!print *,"obt DOMO -> VMO" !print *,"obt DOMO -> VMO"
excitationTypes(nconnectedI) = 2 extyp = 2
p = TRAILZ(IEOR(Idomo,Jdomo)) + 1 p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
Isomo = IEOR(Isomo, Jsomo) Isomo = IEOR(Isomo, Jsomo)
Isomo = IBCLR(Isomo,p-1) Isomo = IBCLR(Isomo,p-1)
@ -303,7 +311,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
else else
! SOMO -> SOMO ! SOMO -> SOMO
!print *,"obt SOMO -> SOMO" !print *,"obt SOMO -> SOMO"
excitationTypes(nconnectedI) = 1 extyp = 1
q = TRAILZ(IEOR(Idomo,Jdomo)) + 1 q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
Isomo = IEOR(Isomo, Jsomo) Isomo = IEOR(Isomo, Jsomo)
Isomo = IBCLR(Isomo,q-1) Isomo = IBCLR(Isomo,q-1)
@ -312,7 +320,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
case (2) case (2)
! DOMO -> SOMO ! DOMO -> SOMO
!print *,"obt DOMO -> SOMO" !print *,"obt DOMO -> SOMO"
excitationTypes(nconnectedI) = 4 extyp = 4
IJsomo = IEOR(Isomo, Jsomo) IJsomo = IEOR(Isomo, Jsomo)
p = TRAILZ(AND(Jsomo,IJsomo)) + 1 p = TRAILZ(AND(Jsomo,IJsomo)) + 1
IJsomo = IBCLR(IJsomo,p-1) IJsomo = IBCLR(IJsomo,p-1)
@ -320,8 +328,14 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
case default case default
print *,"something went wront in get connectedI" print *,"something went wront in get connectedI"
end select end select
starti = psi_config_data(i,1)
endi = psi_config_data(i,2)
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
idxs_connectedI(nconnectedI)=starti
excitationIds(1,nconnectedI)=p excitationIds(1,nconnectedI)=p
excitationIds(2,nconnectedI)=q excitationIds(2,nconnectedI)=q
excitationTypes(nconnectedI) = extyp
!print *,"------ > output p,q in obt=",p,q !print *,"------ > output p,q in obt=",p,q
endif endif
end do end do

38
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(Isomo,1)
!call debug_spindet(Idomo,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 ! TODO cfg_seniority_index
do i = 1,nholes do i = 1,nholes
p = listholes(i) p = listholes(i)
@ -227,10 +235,10 @@ the input determinant \(|D_I\rangle\).
NalphaIcfg += 1 NalphaIcfg += 1
!print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg !print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg
!call debug_spindet(Jsomo,1) !call debug_spindet(Idomo,1)
!call debug_spindet(Jdomo,1) !call debug_spindet(Jdomo,1)
alphasIcfg(1,1,NalphaIcfg) = Jsomo alphasIcfg(1,1,NalphaIcfg) = Jsomo
alphasIcfg(1,2,NalphaIcfg) = Jdomo alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
endif endif
end do end do
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 \(|\alpha\rangle\). given a RI configuration \(|\alpha\rangle\).
#+begin_src f90 :main no :tangle configuration_CI_sigma_helpers.irp.f #+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 implicit none
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
@ -265,6 +273,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
integer ,intent(in) :: idxI integer ,intent(in) :: idxI
integer(bit_kind),intent(in) :: Ialpha(N_int,2) integer(bit_kind),intent(in) :: Ialpha(N_int,2)
integer(bit_kind),intent(out) :: connectedI(N_int,2,*) integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
integer ,intent(out) :: idxs_connectedI(*)
integer,intent(out) :: nconnectedI integer,intent(out) :: nconnectedI
integer,intent(out) :: excitationIds(2,*) integer,intent(out) :: excitationIds(2,*)
integer,intent(out) :: excitationTypes(*) integer,intent(out) :: excitationTypes(*)
@ -277,7 +286,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
integer*8 :: diffDOMO integer*8 :: diffDOMO
integer :: ndiffSOMO integer :: ndiffSOMO
integer :: ndiffDOMO integer :: ndiffDOMO
integer :: i,j,k,l,p,q,nsomoJ,nsomoalpha integer :: i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp
nconnectedI = 0 nconnectedI = 0
@ -290,7 +299,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
Jdomo = psi_configuration(1,2,i) Jdomo = psi_configuration(1,2,i)
!call debug_spindet(Isomo,1) !call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1) !call debug_spindet(Idomo,1)
!print *,"-J--i=",i,Jsomo,Isomo !print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration
!call debug_spindet(Jsomo,1) !call debug_spindet(Jsomo,1)
!call debug_spindet(Jdomo,1) !call debug_spindet(Jdomo,1)
diffSOMO = IEOR(Isomo,Jsomo) diffSOMO = IEOR(Isomo,Jsomo)
@ -298,15 +307,14 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
ndiffSOMO = POPCNT(diffSOMO) ndiffSOMO = POPCNT(diffSOMO)
ndiffDOMO = POPCNT(diffDOMO) ndiffDOMO = POPCNT(diffDOMO)
!if((ndiffSOMO + ndiffDOMO) .EQ. 0) cycle !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 if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
select case(ndiffDOMO) select case(ndiffDOMO)
case (0) case (0)
! SOMO -> VMO ! SOMO -> VMO
!print *,"obt SOMO -> VMO" !print *,"obt SOMO -> VMO"
excitationTypes(nconnectedI) = 3 extyp = 3
IJsomo = IEOR(Isomo, Jsomo) IJsomo = IEOR(Isomo, Jsomo)
p = TRAILZ(AND(Isomo,IJsomo)) + 1 p = TRAILZ(AND(Isomo,IJsomo)) + 1
IJsomo = IBCLR(IJsomo,p-1) IJsomo = IBCLR(IJsomo,p-1)
@ -320,7 +328,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
if(nsomoJ .GT. nsomoalpha) then if(nsomoJ .GT. nsomoalpha) then
! DOMO -> VMO ! DOMO -> VMO
!print *,"obt DOMO -> VMO" !print *,"obt DOMO -> VMO"
excitationTypes(nconnectedI) = 2 extyp = 2
p = TRAILZ(IEOR(Idomo,Jdomo)) + 1 p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
Isomo = IEOR(Isomo, Jsomo) Isomo = IEOR(Isomo, Jsomo)
Isomo = IBCLR(Isomo,p-1) Isomo = IBCLR(Isomo,p-1)
@ -328,7 +336,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
else else
! SOMO -> SOMO ! SOMO -> SOMO
!print *,"obt SOMO -> SOMO" !print *,"obt SOMO -> SOMO"
excitationTypes(nconnectedI) = 1 extyp = 1
q = TRAILZ(IEOR(Idomo,Jdomo)) + 1 q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
Isomo = IEOR(Isomo, Jsomo) Isomo = IEOR(Isomo, Jsomo)
Isomo = IBCLR(Isomo,q-1) Isomo = IBCLR(Isomo,q-1)
@ -337,7 +345,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
case (2) case (2)
! DOMO -> SOMO ! DOMO -> SOMO
!print *,"obt DOMO -> SOMO" !print *,"obt DOMO -> SOMO"
excitationTypes(nconnectedI) = 4 extyp = 4
IJsomo = IEOR(Isomo, Jsomo) IJsomo = IEOR(Isomo, Jsomo)
p = TRAILZ(AND(Jsomo,IJsomo)) + 1 p = TRAILZ(AND(Jsomo,IJsomo)) + 1
IJsomo = IBCLR(IJsomo,p-1) IJsomo = IBCLR(IJsomo,p-1)
@ -345,8 +353,14 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, nconnectedI, ex
case default case default
print *,"something went wront in get connectedI" print *,"something went wront in get connectedI"
end select end select
starti = psi_config_data(i,1)
endi = psi_config_data(i,2)
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
idxs_connectedI(nconnectedI)=starti
excitationIds(1,nconnectedI)=p excitationIds(1,nconnectedI)=p
excitationIds(2,nconnectedI)=q excitationIds(2,nconnectedI)=q
excitationTypes(nconnectedI) = extyp
!print *,"------ > output p,q in obt=",p,q !print *,"------ > output p,q in obt=",p,q
endif endif
end do end do