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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-25 04:53:32 +01:00

Added a naive function that stores the \alphas.

This commit is contained in:
vijay gopal chilkuri 2021-03-12 11:03:59 +01:00
parent 0af09ac378
commit dd5b945c2a
3 changed files with 634 additions and 14 deletions

View File

@ -1,3 +1,268 @@
use bitmasks
BEGIN_PROVIDER [ integer(bit_kind), alphasIcfg_list , (N_int,2,N_configuration,N_configuration*mo_num*mo_num)]
&BEGIN_PROVIDER [ integer, NalphaIcfg_list, (N_configuration) ]
implicit none
!use bitmasks
BEGIN_DOC
! Documentation for alphasI
! Returns the associated alpha's for
! the input configuration Icfg.
END_DOC
integer :: idxI ! The id of the Ith CFG
integer(bit_kind) :: Icfg(N_int,2)
integer :: NalphaIcfg
integer(bit_kind) :: alphasIcfg(N_int,2,N_configuration*mo_num*mo_num)
logical,dimension(:,:),allocatable :: tableUniqueAlphas
integer :: listholes(mo_num)
integer :: holetype(mo_num) ! 1-> SOMO 2->DOMO
integer :: nholes
integer :: nvmos
integer :: listvmos(mo_num)
integer :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
integer*8 :: Idomo
integer*8 :: Isomo
integer*8 :: Jdomo
integer*8 :: Jsomo
integer*8 :: diffSOMO
integer*8 :: diffDOMO
integer*8 :: xordiffSOMODOMO
integer :: ndiffSOMO
integer :: ndiffDOMO
integer :: nxordiffSOMODOMO
integer :: ndiffAll
integer :: i
integer :: j
integer :: k
integer :: kstart
integer :: kend
integer :: Nsomo_I
integer :: hole
integer :: p
integer :: q
integer :: countalphas
logical :: pqAlreadyGenQ
logical :: pqExistsQ
logical :: ppExistsQ
allocate(tableUniqueAlphas(mo_num,mo_num))
do idxI = 1, N_configuration
Icfg = psi_configuration(:,:,idxI)
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
! find out all pq holes possible
nholes = 0
! holes in SOMO
do i = 1,mo_num
if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = i
holetype(nholes) = 1
endif
end do
! holes in DOMO
do i = 1,mo_num
if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = i
holetype(nholes) = 2
endif
end do
! find vmos
listvmos = -1
vmotype = -1
nvmos = 0
do i = 1,mo_num
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0) then
nvmos += 1
listvmos(nvmos) = i
vmotype(nvmos) = 1
else if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0 ) then
nvmos += 1
listvmos(nvmos) = i
vmotype(nvmos) = 2
end if
end do
tableUniqueAlphas = .FALSE.
! Now find the allowed (p,q) excitations
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
Nsomo_I = POPCNT(Isomo)
if(Nsomo_I .EQ. 0) then
kstart = 1
else
kstart = cfg_seniority_index(Nsomo_I-2)
endif
kend = idxI-1
! TODO cfg_seniority_index
do i = 1,nholes
p = listholes(i)
do j = 1,nvmos
q = listvmos(j)
if(p .EQ. q) cycle
if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
! SOMO -> VMO
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1)
Jdomo = Idomo
kstart = max(0,cfg_seniority_index(Nsomo_I-2))
kend = idxI-1
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
! SOMO -> SOMO
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBSET(Idomo,q-1)
kstart = max(0,cfg_seniority_index(Nsomo_I-4))
kend = idxI-1
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
! DOMO -> VMO
Jsomo = IBSET(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1)
kstart = cfg_seniority_index(Nsomo_I)
kend = idxI-1
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then
! DOMO -> SOMO
Jsomo = IBSET(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1)
Jdomo = IBSET(Jdomo,q-1)
kstart = max(0,cfg_seniority_index(Nsomo_I-2))
kend = idxI-1
else
print*,"Something went wrong in obtain_associated_alphaI"
endif
! Again, we don't have to search from 1
! we just use seniorty to find the
! first index with NSOMO - 2 to NSOMO + 2
! this is what is done in kstart, kend
pqAlreadyGenQ = .FALSE.
! First check if it can be generated before
do k = kstart, kend
diffSOMO = IEOR(Jsomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
ndiffSOMO = POPCNT(diffSOMO)
if((ndiffSOMO .NE. 0) .AND. (ndiffSOMO .NE. 2)) cycle
diffDOMO = IEOR(Jdomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
!if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
if((ndiffSOMO+ndiffDOMO) .EQ. 0) then
pqAlreadyGenQ = .TRUE.
ppExistsQ = .TRUE.
EXIT
endif
if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
pqAlreadyGenQ = .TRUE.
EXIT
endif
end do
if(pqAlreadyGenQ) cycle
pqExistsQ = .FALSE.
if(.NOT. pqExistsQ) then
tableUniqueAlphas(p,q) = .TRUE.
endif
end do
end do
!print *,tableUniqueAlphas(:,:)
! prune list of alphas
Isomo = Icfg(1,1)
Idomo = Icfg(1,2)
Jsomo = Icfg(1,1)
Jdomo = Icfg(1,2)
NalphaIcfg = 0
do i = 1, nholes
p = listholes(i)
do j = 1, nvmos
q = listvmos(j)
if(p .EQ. q) cycle
if(tableUniqueAlphas(p,q)) then
if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
! SOMO -> VMO
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1)
Jdomo = Idomo
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
! SOMO -> SOMO
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBSET(Idomo,q-1)
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
! DOMO -> VMO
Jsomo = IBSET(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1)
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then
! DOMO -> SOMO
Jsomo = IBSET(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1)
Jdomo = IBSET(Jdomo,q-1)
else
print*,"Something went wrong in obtain_associated_alphaI"
endif
! SOMO
NalphaIcfg += 1
!print *,i,j,"|",NalphaIcfg
alphasIcfg(1,1,NalphaIcfg) = Jsomo
alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
alphasIcfg_list(1:N_int,1:2,idxI,NalphaIcfg) = alphasIcfg(1:N_int,1:2,NalphaIcfg)
NalphaIcfg_list(idxI) = NalphaIcfg
endif
end do
end do
! Check if this Icfg has been previously generated as a mono
ppExistsQ = .False.
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
do k = 1, idxI-1
diffSOMO = IEOR(Isomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
diffDOMO = IEOR(Idomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffSOMO = POPCNT(diffSOMO)
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
ppExistsQ = .TRUE.
EXIT
endif
end do
! Diagonal part (pp,qq)
if(nholes > 0 .AND. (.NOT. ppExistsQ))then
! SOMO
NalphaIcfg += 1
alphasIcfg(1,1,NalphaIcfg) = Icfg(1,1)
alphasIcfg(1,2,NalphaIcfg) = Icfg(1,2)
alphasIcfg_list(1:N_int,1:2,idxI,NalphaIcfg) = alphasIcfg(1:N_int,1:2,NalphaIcfg)
NalphaIcfg_list(idxI) = NalphaIcfg
endif
enddo ! end loop idxI
END_PROVIDER
subroutine obtain_associated_alphaI(idxI, Icfg, alphasIcfg, NalphaIcfg)
implicit none
use bitmasks
@ -259,6 +524,7 @@
!print *,i,j,"|",NalphaIcfg
alphasIcfg(1,1,NalphaIcfg) = Jsomo
alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
!print *,"I = ",idxI, " Na=",NalphaIcfg," - ",Jsomo, IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
endif
end do
end do

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@ -425,6 +425,7 @@ end subroutine get_phase_qp_to_cfg
END_PROVIDER
BEGIN_PROVIDER [ real*8, AIJpqContainer, (0:NSOMOMax,0:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,NBFMax,NBFMax)]
!BEGIN_PROVIDER [ real*8, AIJpqContainer, (0:NSOMOMax,-1:1,4,NSOMOMax+1,-1:1,NBFMax,NBFMax)]
use cfunctions
implicit none
BEGIN_DOC
@ -849,7 +850,7 @@ subroutine calculate_preconditioner_cfg(diag_energies)
end subroutine calculate_preconditioner_cfg
subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, iend, ishift, istep)
subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze, istart, iend, ishift, istep)
implicit none
use bitmasks
BEGIN_DOC
@ -910,7 +911,6 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
real*8 :: diag_energies(n_CSF)
!PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
!print *," sze = ",sze
call calculate_preconditioner_cfg(diag_energies)
@ -927,6 +927,11 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
!!! Single Excitations !!!
do i=istart_cfg,iend_cfg
! if Seniority_range > 8 then
! continue
! else
! cycle
Icfg(1,1) = psi_configuration(1,1,i)
Icfg(1,2) = psi_configuration(1,2,i)
Isomo = Icfg(1,1)
@ -1041,6 +1046,11 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
! Loop over all selected configurations
do i = istart_cfg,iend_cfg
! if Seniority_range > 8 then
! continue
! else
! cycle
Icfg(1,1) = psi_configuration(1,1,i)
Icfg(1,2) = psi_configuration(1,2,i)
starti = psi_config_data(i,1)
@ -1048,6 +1058,350 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
! Returns all unique (checking the past) singly excited cfgs connected to I
Nalphas_Icfg = 0
! TODO:
! test if size(alphas_Icfg,1) < Nmo**2) then deallocate + allocate
!call obtain_associated_alphaI(i, Icfg, alphas_Icfg, Nalphas_Icfg)
Nalphas_Icfg = NalphaIcfg_list(i)
alphas_Icfg(1:n_int,1:2,1:Nalphas_Icfg) = alphasIcfg_list(1:n_int,1:2,i,1:Nalphas_Icfg)
! TODO : remove doubly excited for return
! Here we do 2x the loop. One to count for the size of the matrix, then we compute.
do k = 1,Nalphas_Icfg
! Now generate all singly excited with respect to a given alpha CFG
call obtain_connected_I_foralpha(i,alphas_Icfg(1,1,k),connectedI_alpha,idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors)
if(nconnectedI .EQ. 0) then
cycle
endif
totcolsTKI = 0
rowsTKI = -1
do j = 1,nconnectedI
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
p = excitationIds(1,j)
q = excitationIds(2,j)
extype = excitationTypes(j)
call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
! for E_pp E_rs and E_ppE_rr case
if(p.EQ.q) then
NSOMOalpha = NSOMOI
endif
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,2)
totcolsTKI += colsikpq
if(rowsTKI .LT. rowsikpq .AND. rowsTKI .NE. -1) then
print *,">",j,"Something is wrong in sigma-vector", rowsTKI, rowsikpq, "(p,q)=",pmodel,qmodel,"ex=",extype,"na=",NSOMOalpha," nI=",NSOMOI
!rowsTKI = rowsikpq
else
rowsTKI = rowsikpq
endif
enddo
allocate(TKI(rowsTKI,n_st,totcolsTKI)) ! coefficients of CSF
! Initialize the inegral container
! dims : (totcolsTKI, nconnectedI)
allocate(GIJpqrs(totcolsTKI,nconnectedI)) ! gpqrs
allocate(TKIGIJ(rowsTKI,n_st,nconnectedI)) ! gpqrs
totcolsTKI = 0
do j = 1,nconnectedI
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
p = excitationIds(1,j)
q = excitationIds(2,j)
extype = excitationTypes(j)
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,2)
do kk = 1,n_st
do l = 1,rowsTKI
do m = 1,colsikpq
TKI(l,kk,totcolsTKI+m) = AIJpqContainer(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,l,m) * psi_in(idxs_connectedI_alpha(j)+m-1,kk)
enddo
enddo
enddo
do m = 1,colsikpq
do l = 1,nconnectedI
! <ij|kl> = (ik|jl)
moi = excitationIds(1,j) ! p
mok = excitationIds(2,j) ! q
moj = excitationIds(2,l) ! s
mol = excitationIds(1,l) ! r
if(moi.EQ.mok .AND. moj.EQ.mol)then
diagfac = diagfactors(j)
diagfac *= diagfactors(l)
!print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
else
diagfac = diagfactors(j)*diagfactors(l)
!print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
!endif
endif
enddo
enddo
totcolsTKI += colsikpq
enddo
! Do big BLAS
! TODO TKI, size(TKI,1)*size(TKI,2)
call dgemm('N','N', rowsTKI*n_st, nconnectedI, totcolsTKI, 1.d0, &
TKI, size(TKI,1)*n_st, GIJpqrs, size(GIJpqrs,1), 0.d0, &
TKIGIJ , size(TKIGIJ,1)*n_st )
! Collect the result
totcolsTKI = 0
do j = 1,nconnectedI
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
p = excitationIds(1,j)
q = excitationIds(2,j)
extype = excitationTypes(j)
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,2)
!print *,">j=",j,rowsikpq,colsikpq, ">>",totcolsTKI,",",idxs_connectedI_alpha(j)
do kk = 1,n_st
do m = 1,colsikpq
do l = 1,rowsTKI
psi_out(idxs_connectedI_alpha(j)+m-1,kk) += AIJpqContainer(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,l,m) * TKIGIJ(l,kk,j)
psi_coef_out_init(idxs_connectedI_alpha(j)+m-1) = .True.
enddo
enddo
enddo
totcolsTKI += colsikpq
enddo
deallocate(TKI) ! coefficients of CSF
! Initialize the inegral container
! dims : (totcolsTKI, nconnectedI)
deallocate(GIJpqrs) ! gpqrs
deallocate(TKIGIJ) ! gpqrs
enddo ! loop over alphas
enddo ! loop over I
! Add the diagonal contribution
do i = 1,n_CSF
psi_out(i,1) += 1.0d0*diag_energies(i)*psi_in(i,1)
enddo
end subroutine calculate_sigma_vector_cfg_nst
subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, iend, ishift, istep)
implicit none
use bitmasks
BEGIN_DOC
! Documentation for sigma-vector calculation
!
! Calculates the result of the
! application of the hamiltonian to the
! wavefunction in CFG basis once
! TODO : Things prepare outside this routine
! 1. Touch the providers for
! a. ApqIJ containers
! b. DET to CSF transformation matrices
! 2. DET to CSF transcormation
! 2. CSF to DET back transcormation
! returns : psi_coef_out_det :
END_DOC
integer,intent(in) :: sze, istart,iend, istep, ishift, n_st
real*8,intent(in):: psi_in(sze,n_st)
real*8,intent(out):: psi_out(sze,n_st)
integer(bit_kind) :: Icfg(N_INT,2)
integer :: i,j,k,l,p,q,noccp,noccq, ii, jj, m, n, idxI, kk, nocck,orbk
integer(bit_kind) :: alphas_Icfg(N_INT,2,max(sze,100))
integer(bit_kind) :: singlesI(N_INT,2,max(sze,100))
integer(bit_kind) :: connectedI_alpha(N_INT,2,max(sze,100))
integer :: idxs_singlesI(max(sze,100))
integer :: idxs_connectedI_alpha(max(sze,100))
integer(bit_kind) :: psi_configuration_out(N_INT,2,max(sze,100))
real*8 :: psi_coef_out(n_CSF)
logical :: psi_coef_out_init(n_CSF)
integer :: excitationIds_single(2,max(sze,100))
integer :: excitationTypes_single(max(sze,100))
integer :: excitationIds(2,max(sze,100))
integer :: excitationTypes(max(sze,100))
real*8 :: diagfactors(max(sze,100))
integer :: nholes
integer :: nvmos
integer :: listvmos(mo_num)
integer :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
integer :: listholes(mo_num)
integer :: holetype(mo_num) ! 1-> SOMO 2->DOMO
integer :: Nalphas_Icfg, nconnectedI, rowsikpq, colsikpq, nsinglesI
integer :: extype,NSOMOalpha,NSOMOI,NSOMOJ,pmodel,qmodel
integer :: getNSOMO
integer :: totcolsTKI
integer :: rowsTKI
integer :: noccpp
integer :: istart_cfg, iend_cfg
integer*8 :: MS, Isomo, Idomo, Jsomo, Jdomo, Ialpha, Ibeta
integer :: moi, moj, mok, mol, starti, endi, startj, endj, cnti, cntj, cntk
real*8 :: norm_coef_cfg, fac2eints
real*8 :: norm_coef_det
real*8 :: meCC1, meCC2, diagfac
real*8,dimension(:,:,:),allocatable :: TKI
real*8,dimension(:,:),allocatable :: GIJpqrs
real*8,dimension(:,:,:),allocatable :: TKIGIJ
real*8, external :: mo_two_e_integral
real*8, external :: get_two_e_integral
real*8 :: diag_energies(n_CSF)
!PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
!print *," sze = ",sze
call calculate_preconditioner_cfg(diag_energies)
MS = 0
norm_coef_cfg=0.d0
psi_out=0.d0
psi_coef_out_init = .False.
istart_cfg = psi_csf_to_config_data(istart)
iend_cfg = psi_csf_to_config_data(iend)
!!! Single Excitations !!!
do i=istart_cfg,iend_cfg
! if Seniority_range > 8 then
! continue
! else
! cycle
Icfg(1,1) = psi_configuration(1,1,i)
Icfg(1,2) = psi_configuration(1,2,i)
Isomo = Icfg(1,1)
Idomo = Icfg(1,2)
NSOMOI = getNSOMO(Icfg)
! find out all pq holes possible
nholes = 0
! holes in SOMO
! list_act
! list_core
! list_core_inact
! bitmasks
!do k = n_core_orb+1,n_core_orb + n_act_orb
do k = 1,mo_num
if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = k
holetype(nholes) = 1
endif
enddo
! holes in DOMO
!do k = n_core_orb+1,n_core_orb + n_act_orb
do k = 1,mo_num
if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = k
holetype(nholes) = 2
endif
enddo
! find vmos
listvmos = -1
vmotype = -1
nvmos = 0
!do k = n_core_orb+1,n_core_orb + n_act_orb
do k = 1,mo_num
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
nvmos += 1
listvmos(nvmos) = k
vmotype(nvmos) = 0
else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
nvmos += 1
listvmos(nvmos) = k
vmotype(nvmos) = 1
end if
enddo
! Icsf ids
starti = psi_config_data(i,1)
endi = psi_config_data(i,2)
NSOMOI = getNSOMO(Icfg)
call generate_all_singles_cfg_with_type(Icfg,singlesI,idxs_singlesI,excitationIds_single, &
excitationTypes_single,nsinglesI,N_int)
do j = 1,nsinglesI
idxI = idxs_singlesI(j)
NSOMOJ = getNSOMO(singlesI(:,:,j))
p = excitationIds_single(1,j)
q = excitationIds_single(2,j)
extype = excitationTypes_single(j)
! Off diagonal terms
call convertOrbIdsToModelSpaceIds(Icfg, singlesI(:,:,j), p, q, extype, pmodel, qmodel)
Jsomo = singlesI(1,1,j)
Jdomo = singlesI(1,2,j)
! Add the hole on J
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
nholes += 1
listholes(nholes) = q
holetype(nholes) = 1
endif
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
nholes += 1
listholes(nholes) = q
holetype(nholes) = 2
endif
startj = psi_config_data(idxI,1)
endj = psi_config_data(idxI,2)
!!! One-electron contribution !!!
do kk = 1,n_st
cnti = 0
do ii = starti, endi
cnti += 1
cntj = 0
do jj = startj, endj
cntj += 1
meCC1 = AIJpqContainer(NSOMOI,NSOMOJ,extype,pmodel,qmodel,cnti,cntj)
psi_out(jj,kk) += meCC1 * psi_in(ii,kk) * h_core_ri(p,q)
psi_coef_out_init(jj) = .True.
enddo
enddo
enddo
! Undo setting in listholes
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
nholes -= 1
endif
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
nholes -= 1
endif
enddo
enddo
!!! Double Excitations !!!
! Loop over all selected configurations
do i = istart_cfg,iend_cfg
! if Seniority_range > 8 then
! continue
! else
! cycle
Icfg(1,1) = psi_configuration(1,1,i)
Icfg(1,2) = psi_configuration(1,2,i)
starti = psi_config_data(i,1)
endi = psi_config_data(i,2)
! Returns all unique (checking the past) singly excited cfgs connected to I
Nalphas_Icfg = 0
! TODO:
! test if size(alphas_Icfg,1) < Nmo**2) then deallocate + allocate
call obtain_associated_alphaI(i, Icfg, alphas_Icfg, Nalphas_Icfg)
! TODO : remove doubly excited for return
! Here we do 2x the loop. One to count for the size of the matrix, then we compute.

View File

@ -306,22 +306,22 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
if ((sze > 100000).and.distributed_davidson) then
! call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
! call convertWFfromCSFtoDET(N_st_diag,W_csf(1,shift+1),W)
! call H_u_0_nstates_zmq (W,U,N_st_diag,sze)
! call convertWFfromDETtoCSF(N_st_diag,U,U_csf(1,shift+1))
! call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
! call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
! call convertWFfromCSFtoDET(N_st_diag,W_csf(1,shift+1),W)
! call H_u_0_nstates_zmq (W,U,N_st_diag,sze)
! call convertWFfromDETtoCSF(N_st_diag,U,U_csf(1,shift+1))
! call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
! call calculate_sigma_vector_cfg_nst(W_csf(1,shift+1),U_csf(1,shift+1),N_st_diag,sze_csf,1,sze_csf,0,1)
! ! TODO : psi_det_size ? for psi_det
do kk=1,N_st_diag
call calculate_sigma_vector_cfg_nst(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)
enddo
else
! call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
! call convertWFfromCSFtoDET(N_st_diag,W_csf(1,shift+1),W)
! call H_u_0_nstates_openmp(W,U,N_st_diag,sze)
! call convertWFfromDETtoCSF(N_st_diag,U,U_csf(1,shift+1))
! call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
!call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
!call convertWFfromCSFtoDET(N_st_diag,W_csf(1,shift+1),W)
!call H_u_0_nstates_openmp(W,U,N_st_diag,sze)
!call convertWFfromDETtoCSF(N_st_diag,U,U_csf(1,shift+1))
!call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
! call calculate_sigma_vector_cfg_nst(W_csf(1,shift+1),U_csf(1,shift+1),N_st_diag,sze_csf,1,sze_csf,0,1)
do kk=1,N_st_diag
call calculate_sigma_vector_cfg_nst(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)