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S>0 runs. Need to check energy.

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v1j4y 2022-06-18 17:31:44 +02:00
parent e27a2f4f18
commit 350067b5b3
6 changed files with 44 additions and 29 deletions
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4
src/csf/cfgCI_utils.c
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@ -32,8 +32,8 @@ void getncsfs1(int *inpnsomo, int *inpms, int *outncsfs){
} }
void getncsfs(int NSOMO, int MS, int *outncsfs){ void getncsfs(int NSOMO, int MS, int *outncsfs){
int nparcoupl = (NSOMO + MS)/2; int nparcoupl = (NSOMO + MS)/2; // n_alpha
int nparcouplp1 = ((NSOMO + MS)/2)+1; int nparcouplp1 = ((NSOMO + MS)/2)+1; // n_alpha + 1
double tmpndets=0.0; double tmpndets=0.0;
if(NSOMO == 0){ if(NSOMO == 0){
(*outncsfs) = 1; (*outncsfs) = 1;

40
src/csf/configuration_CI_sigma_helpers.irp.f
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@ -107,7 +107,7 @@ use bitmasks
if(Nsomo_I .EQ. 0) then if(Nsomo_I .EQ. 0) then
kstart = 1 kstart = 1
else else
kstart = cfg_seniority_index(max(0,Nsomo_I-2)) kstart = cfg_seniority_index(max(NSOMOMin,Nsomo_I-2))
endif endif
kend = idxI-1 kend = idxI-1
@ -121,14 +121,14 @@ use bitmasks
Jsomo = IBCLR(Isomo,p-1) Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1) Jsomo = IBSET(Jsomo,q-1)
Jdomo = Idomo Jdomo = Idomo
kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2))) kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
kend = idxI-1 kend = idxI-1
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
! SOMO -> SOMO ! SOMO -> SOMO
Jsomo = IBCLR(Isomo,p-1) Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1) Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBSET(Idomo,q-1) Jdomo = IBSET(Idomo,q-1)
kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-4))) kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
kend = idxI-1 kend = idxI-1
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
! DOMO -> VMO ! DOMO -> VMO
@ -143,7 +143,7 @@ use bitmasks
Jsomo = IBCLR(Jsomo,q-1) Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1) Jdomo = IBCLR(Idomo,p-1)
Jdomo = IBSET(Jdomo,q-1) Jdomo = IBSET(Jdomo,q-1)
kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2))) kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
kend = idxI-1 kend = idxI-1
else else
print*,"Something went wrong in obtain_associated_alphaI" print*,"Something went wrong in obtain_associated_alphaI"
@ -227,11 +227,13 @@ use bitmasks
endif endif
! SOMO ! SOMO
NalphaIcfg += 1 !print *,i,j,"|",NalphaIcfg, Jsomo, IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
!print *,i,j,"|",NalphaIcfg if(POPCNT(Jsomo) .ge. NSOMOMin) then
alphasIcfg_list(1,1,idxI,NalphaIcfg) = Jsomo NalphaIcfg += 1
alphasIcfg_list(1,2,idxI,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1) alphasIcfg_list(1,1,idxI,NalphaIcfg) = Jsomo
NalphaIcfg_list(idxI) = NalphaIcfg alphasIcfg_list(1,2,idxI,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
NalphaIcfg_list(idxI) = NalphaIcfg
endif
endif endif
end do end do
end do end do
@ -240,7 +242,7 @@ use bitmasks
ppExistsQ = .False. ppExistsQ = .False.
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1)) Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2)) Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2))) kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
do k = kstart, idxI-1 do k = kstart, idxI-1
diffSOMO = IEOR(Isomo,iand(act_bitmask(1,1),psi_configuration(1,1,k))) diffSOMO = IEOR(Isomo,iand(act_bitmask(1,1),psi_configuration(1,1,k)))
ndiffSOMO = POPCNT(diffSOMO) ndiffSOMO = POPCNT(diffSOMO)
@ -257,10 +259,12 @@ use bitmasks
! Diagonal part (pp,qq) ! Diagonal part (pp,qq)
if(nholes > 0 .AND. (.NOT. ppExistsQ))then if(nholes > 0 .AND. (.NOT. ppExistsQ))then
! SOMO ! SOMO
NalphaIcfg += 1 if(POPCNT(Jsomo) .ge. NSOMOMin) then
alphasIcfg_list(1,1,idxI,NalphaIcfg) = Icfg(1,1) NalphaIcfg += 1
alphasIcfg_list(1,2,idxI,NalphaIcfg) = Icfg(1,2) alphasIcfg_list(1,1,idxI,NalphaIcfg) = Icfg(1,1)
NalphaIcfg_list(idxI) = NalphaIcfg alphasIcfg_list(1,2,idxI,NalphaIcfg) = Icfg(1,2)
NalphaIcfg_list(idxI) = NalphaIcfg
endif
endif endif
NalphaIcfg = 0 NalphaIcfg = 0
@ -373,7 +377,7 @@ END_PROVIDER
if(Nsomo_I .EQ. 0) then if(Nsomo_I .EQ. 0) then
kstart = 1 kstart = 1
else else
kstart = cfg_seniority_index(max(0,Nsomo_I-2)) kstart = cfg_seniority_index(max(NSOMOMin,Nsomo_I-2))
endif endif
kend = idxI-1 kend = idxI-1
!print *,"Isomo" !print *,"Isomo"
@ -398,14 +402,14 @@ END_PROVIDER
Jsomo = IBCLR(Isomo,p-1) Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1) Jsomo = IBSET(Jsomo,q-1)
Jdomo = Idomo Jdomo = Idomo
kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2))) kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
kend = idxI-1 kend = idxI-1
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
! SOMO -> SOMO ! SOMO -> SOMO
Jsomo = IBCLR(Isomo,p-1) Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1) Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBSET(Idomo,q-1) Jdomo = IBSET(Idomo,q-1)
kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-4))) kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
kend = idxI-1 kend = idxI-1
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
! DOMO -> VMO ! DOMO -> VMO
@ -420,7 +424,7 @@ END_PROVIDER
Jsomo = IBCLR(Jsomo,q-1) Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1) Jdomo = IBCLR(Idomo,p-1)
Jdomo = IBSET(Jdomo,q-1) Jdomo = IBSET(Jdomo,q-1)
kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2))) kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
kend = idxI-1 kend = idxI-1
else else
print*,"Something went wrong in obtain_associated_alphaI" print*,"Something went wrong in obtain_associated_alphaI"

1
src/csf/conversion.irp.f
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@ -73,7 +73,6 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
! perhaps blocking with CFGs of same seniority ! perhaps blocking with CFGs of same seniority
! can be more efficient ! can be more efficient
print *,"bfIcfg=",bfIcfg, " ndetI=",ndetI
allocate(tempBuffer(bfIcfg,ndetI)) allocate(tempBuffer(bfIcfg,ndetI))
tempBuffer = DetToCSFTransformationMatrix(s,:bfIcfg,:ndetI) tempBuffer = DetToCSFTransformationMatrix(s,:bfIcfg,:ndetI)

11
src/csf/sigma_vector.irp.f
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@ -234,7 +234,7 @@ end subroutine get_phase_qp_to_cfg
! initialization ! initialization
psi_coef_config = 0.d0 psi_coef_config = 0.d0
DetToCSFTransformationMatrix(0,:,:) = 1.d0 DetToCSFTransformationMatrix(0,:,:) = 1.d0
do i = 2-iand(elec_alpha_num-elec_beta_num,1), NSOMOMax,2 do i = 2-iand(MS,1), NSOMOMax,2
Isomo = IBSET(0_8, i) - 1_8 Isomo = IBSET(0_8, i) - 1_8
! rows = Ncsfs ! rows = Ncsfs
! cols = Ndets ! cols = Ndets
@ -287,7 +287,9 @@ end subroutine get_phase_qp_to_cfg
if (psi_configuration(k,1,i) == 0_bit_kind) cycle if (psi_configuration(k,1,i) == 0_bit_kind) cycle
s = s + popcnt(psi_configuration(k,1,i)) s = s + popcnt(psi_configuration(k,1,i))
enddo enddo
bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1)))) salpha = (s+MS)/2
bfIcfg = max(1,nint((binom(s,salpha)-binom(s,salpha+1))))
!bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
! perhaps blocking with CFGs of same seniority ! perhaps blocking with CFGs of same seniority
! can be more efficient ! can be more efficient
@ -1374,7 +1376,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
integer(omp_lock_kind), allocatable :: lock(:) integer(omp_lock_kind), allocatable :: lock(:)
call omp_set_max_active_levels(1) call omp_set_max_active_levels(1)
print *," sze = ",sze !print *," sze = ",sze
allocate(lock(sze)) allocate(lock(sze))
do i=1,sze do i=1,sze
call omp_init_lock(lock(i)) call omp_init_lock(lock(i))
@ -1383,7 +1385,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
! print *,"i=",i," psi_cfg_data_1=",psi_config_data(i,1)," psi_cfg_data_2=",psi_config_data(i,2) ! print *,"i=",i," psi_cfg_data_1=",psi_config_data(i,1)," psi_cfg_data_2=",psi_config_data(i,2)
!end do !end do
!print *," sze = ",sze
allocate(diag_energies(n_CSF)) allocate(diag_energies(n_CSF))
call calculate_preconditioner_cfg(diag_energies) call calculate_preconditioner_cfg(diag_energies)
@ -1639,6 +1640,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
totcolsTKI = 0 totcolsTKI = 0
rowsTKI = -1 rowsTKI = -1
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k)) NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
!print *,"alphas_Icfg=",alphas_Icfg(1,1,k)
do j = 1,nconnectedI do j = 1,nconnectedI
NSOMOI = getNSOMO(connectedI_alpha(:,:,j)) NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
p = excitationIds(1,j) p = excitationIds(1,j)
@ -1648,6 +1650,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
! for E_pp E_rs and E_ppE_rr case ! for E_pp E_rs and E_ppE_rr case
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1) rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2) colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
!print *,"j=",j," Nsomo=",NSOMOalpha," rowsikpq=",rowsikpq," colsikpq=",colsikpq, " p=",pmodel," q=",qmodel, " extyp=",extype
totcolsTKI += colsikpq totcolsTKI += colsikpq
rowsTKI = rowsikpq rowsTKI = rowsikpq
enddo enddo

11
src/davidson/diagonalization_hcfg.irp.f
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@ -324,6 +324,7 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
tmpU(kk,ii) = U_csf(ii,shift+kk) tmpU(kk,ii) = U_csf(ii,shift+kk)
enddo enddo
enddo enddo
!tmpU(1,1)=1.0d0
call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1) call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
do kk=1,N_st_diag do kk=1,N_st_diag
do ii=1,sze_csf do ii=1,sze_csf
@ -331,6 +332,16 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
enddo enddo
enddo enddo
!U_csf = 0.0d0
!U_csf(1,1) = 1.0d0
!u_in = 0.0d0
!call convertWFfromCSFtoDET(N_st_diag,tmpU,U2)
!call H_u_0_nstates_openmp(u_in,U2,N_st_diag,sze)
!call convertWFfromDETtoCSF(N_st_diag,u_in(1,1),W_csf2(1,1))
!do i=1,sze_csf
! print *,"I=",i," qp=",W_csf2(i,1)," my=",W_csf(i,1), " diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
!end do
!stop
deallocate(tmpW) deallocate(tmpW)
deallocate(tmpU) deallocate(tmpU)
endif endif

6
src/davidson/diagonalize_ci.irp.f
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@ -71,10 +71,8 @@ END_PROVIDER
if (diag_algorithm == "Davidson") then if (diag_algorithm == "Davidson") then
!if (do_csf) then if (do_csf) then
if (.true.) then if (sigma_vector_algorithm == 'det') then
!if (sigma_vector_algorithm == 'det') then
if (.false.) then
call davidson_diag_H_csf(psi_det,CI_eigenvectors, & call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
size(CI_eigenvectors,1),CI_electronic_energy, & size(CI_eigenvectors,1),CI_electronic_energy, &
N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged) N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)