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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 12:55:37 +01:00

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

This commit is contained in:
Anthony Scemama 2022-02-23 17:56:29 +01:00
commit 12cbde2289
15 changed files with 247 additions and 172 deletions

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@ -6,6 +6,7 @@ Usage:
qp_plugins download <url> [-n <name>] qp_plugins download <url> [-n <name>]
qp_plugins install <name>... qp_plugins install <name>...
qp_plugins uninstall <name> qp_plugins uninstall <name>
qp_plugins remove <name>
qp_plugins update [-r <repo>] qp_plugins update [-r <repo>]
qp_plugins create -n <name> [-r <repo>] [<needed_modules>...] qp_plugins create -n <name> [-r <repo>] [<needed_modules>...]
@ -24,6 +25,8 @@ Options:
uninstall Uninstall a plugin uninstall Uninstall a plugin
remove Uninstall a plugin
update Update the repository update Update the repository
create create
@ -274,7 +277,7 @@ def main(arguments):
subprocess.check_call(["qp_create_ninja", "update"]) subprocess.check_call(["qp_create_ninja", "update"])
print("[ OK ]") print("[ OK ]")
elif arguments["uninstall"]: elif arguments["uninstall"] or arguments["remove"]:
m_instance = ModuleHandler([QP_SRC]) m_instance = ModuleHandler([QP_SRC])
d_descendant = m_instance.dict_descendant d_descendant = m_instance.dict_descendant

3
configure vendored
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@ -66,7 +66,6 @@ function execute () {
} }
PACKAGES="" PACKAGES=""
echo $@
while getopts "d:c:i:h" c ; do while getopts "d:c:i:h" c ; do
@ -90,7 +89,7 @@ while getopts "d:c:i:h" c ; do
help help
exit 0;; exit 0;;
*) *)
error $(basename $0)": unknown option $c, try --help" error $(basename $0)": unknown option $c, try -h for help"
exit 2;; exit 2;;
esac esac
done done

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@ -204,6 +204,9 @@ _qp_Complete()
uninstall) uninstall)
COMPREPLY=( $(compgen -W "$(qp_plugins list -i)" -- $cur ) ) COMPREPLY=( $(compgen -W "$(qp_plugins list -i)" -- $cur ) )
return 0;; return 0;;
remove)
COMPREPLY=( $(compgen -W "$(qp_plugins list -i)" -- $cur ) )
return 0;;
create) create)
COMPREPLY=( $(compgen -W "-n " -- $cur ) ) COMPREPLY=( $(compgen -W "-n " -- $cur ) )
return 0;; return 0;;

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@ -116,6 +116,7 @@ def get_l_module_descendant(d_child, l_module):
print("Error: ", file=sys.stderr) print("Error: ", file=sys.stderr)
print("`{0}` is not a submodule".format(module), file=sys.stderr) print("`{0}` is not a submodule".format(module), file=sys.stderr)
print("Check the typo (spelling, case, '/', etc.) ", file=sys.stderr) print("Check the typo (spelling, case, '/', etc.) ", file=sys.stderr)
# pass
sys.exit(1) sys.exit(1)
return list(set(l)) return list(set(l))

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@ -58,3 +58,17 @@ END_PROVIDER
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, final_grid_points_transp, (n_points_final_grid,3)]
implicit none
BEGIN_DOC
! Transposed final_grid_points
END_DOC
integer :: i,j
do j=1,3
do i=1,n_points_final_grid
final_grid_points_transp(i,j) = final_grid_points(j,i)
enddo
enddo
END_PROVIDER

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@ -38,6 +38,8 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
integer s, bfIcfg integer s, bfIcfg
integer countcsf integer countcsf
integer MS
MS = elec_alpha_num-elec_beta_num
countcsf = 0 countcsf = 0
phasedet = 1.0d0 phasedet = 1.0d0
do i = 1,N_configuration do i = 1,N_configuration
@ -56,12 +58,17 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
enddo enddo
enddo enddo
s = 0 s = 0 ! s == total number of SOMOs
do k=1,N_int do k=1,N_int
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
if(iand(s,1) .EQ. 0) then
bfIcfg = max(1,nint((binom(s,s/2)-binom(s,(s/2)+1))))
else
bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1)))) bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
endif
! perhaps blocking with CFGs of same seniority ! perhaps blocking with CFGs of same seniority
! can be more efficient ! can be more efficient

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@ -65,23 +65,9 @@
dimcsfpercfg = 2 dimcsfpercfg = 2
else else
if(iand(MS,1) .EQ. 0) then if(iand(MS,1) .EQ. 0) then
!dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1)))) dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
binom1 = dexp(logabsgamma(1.0d0*(i+1)) &
- logabsgamma(1.0d0*((i/2)+1)) &
- logabsgamma(1.0d0*(i-((i/2))+1)));
binom2 = dexp(logabsgamma(1.0d0*(i+1)) &
- logabsgamma(1.0d0*(((i/2)+1)+1)) &
- logabsgamma(1.0d0*(i-((i/2)+1)+1)));
dimcsfpercfg = max(1,nint(binom1 - binom2))
else else
!dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2)))) dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
binom1 = dexp(logabsgamma(1.0d0*(i+1)) &
- logabsgamma(1.0d0*(((i+1)/2)+1)) &
- logabsgamma(1.0d0*(i-(((i+1)/2))+1)));
binom2 = dexp(logabsgamma(1.0d0*(i+1)) &
- logabsgamma(1.0d0*((((i+3)/2)+1)+1)) &
- logabsgamma(1.0d0*(i-(((i+3)/2)+1)+1)));
dimcsfpercfg = max(1,nint(binom1 - binom2))
endif endif
endif endif
n_CSF += ncfg * dimcsfpercfg n_CSF += ncfg * dimcsfpercfg

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@ -299,7 +299,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
shift = N_st_diag*(iter-1) shift = N_st_diag*(iter-1)
shift2 = N_st_diag*iter shift2 = N_st_diag*iter
if ((iter > 1).or.(itertot == 1)) then ! if ((iter > 1).or.(itertot == 1)) then
! Compute |W_k> = \sum_i |i><i|H|u_k> ! Compute |W_k> = \sum_i |i><i|H|u_k>
! ----------------------------------- ! -----------------------------------
@ -309,10 +309,10 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
else else
call H_u_0_nstates_openmp(W,U,N_st_diag,sze) call H_u_0_nstates_openmp(W,U,N_st_diag,sze)
endif endif
else ! else
! Already computed in update below ! ! Already computed in update below
continue ! continue
endif ! endif
if (dressing_state > 0) then if (dressing_state > 0) then
@ -508,17 +508,8 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
enddo enddo
! Re-contract U and update W ! Re-contract U
! -------------------------------- ! -------------
call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, &
W_csf, size(W_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
do k=1,N_st_diag
do i=1,sze_csf
W_csf(i,k) = u_in(i,k)
enddo
enddo
call convertWFfromCSFtoDET(N_st_diag,W_csf,W)
call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, & call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, &
U_csf, size(U_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1)) U_csf, size(U_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))

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@ -349,7 +349,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
shift = N_st_diag*(iter-1) shift = N_st_diag*(iter-1)
shift2 = N_st_diag*iter shift2 = N_st_diag*iter
if ((iter > 1).or.(itertot == 1)) then ! if ((iter > 1).or.(itertot == 1)) then
! Compute |W_k> = \sum_i |i><i|H|u_k> ! Compute |W_k> = \sum_i |i><i|H|u_k>
! ----------------------------------- ! -----------------------------------
@ -359,10 +359,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
call H_S2_u_0_nstates_openmp(W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze) call H_S2_u_0_nstates_openmp(W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze)
endif endif
S(1:sze,shift+1:shift+N_st_diag) = real(S_d(1:sze,1:N_st_diag)) S(1:sze,shift+1:shift+N_st_diag) = real(S_d(1:sze,1:N_st_diag))
else ! else
! Already computed in update below ! ! Already computed in update below
continue ! continue
endif ! endif
if (dressing_state > 0) then if (dressing_state > 0) then

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@ -1,9 +1,9 @@
BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ] BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! :c:data:`n_states` lowest eigenvalues of the |CI| matrix ! :c:data:`n_states` lowest eigenvalues of the |CI| matrix
END_DOC END_DOC
PROVIDE distributed_davidson
integer :: j integer :: j
character*(8) :: st character*(8) :: st
@ -247,6 +247,7 @@ subroutine diagonalize_CI
! eigenstates of the |CI| matrix. ! eigenstates of the |CI| matrix.
END_DOC END_DOC
integer :: i,j integer :: i,j
PROVIDE distributed_davidson
do j=1,N_states do j=1,N_states
do i=1,N_det do i=1,N_det
psi_coef(i,j) = CI_eigenvectors(i,j) psi_coef(i,j) = CI_eigenvectors(i,j)

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@ -38,6 +38,8 @@ END_PROVIDER
double precision, allocatable :: s2_eigvalues(:) double precision, allocatable :: s2_eigvalues(:)
double precision, allocatable :: e_array(:) double precision, allocatable :: e_array(:)
integer, allocatable :: iorder(:) integer, allocatable :: iorder(:)
logical :: converged
logical :: do_csf
PROVIDE threshold_davidson nthreads_davidson PROVIDE threshold_davidson nthreads_davidson
! Guess values for the "N_states" states of the CI_eigenvectors_dressed ! Guess values for the "N_states" states of the CI_eigenvectors_dressed
@ -53,6 +55,8 @@ END_PROVIDER
enddo enddo
enddo enddo
do_csf = s2_eig .and. only_expected_s2 .and. csf_based
if (diag_algorithm == "Davidson") then if (diag_algorithm == "Davidson") then
do j=1,min(N_states,N_det) do j=1,min(N_states,N_det)
@ -60,14 +64,78 @@ END_PROVIDER
CI_eigenvectors_dressed(i,j) = psi_coef(i,j) CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
enddo enddo
enddo enddo
logical :: converged
converged = .False. converged = .False.
if (do_csf) then
call davidson_diag_H_csf(psi_det,CI_eigenvectors_dressed, &
size(CI_eigenvectors_dressed,1),CI_electronic_energy_dressed, &
N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
else
call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,& call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,&
size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,& size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,&
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged) N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
endif
integer :: N_states_diag_save
N_states_diag_save = N_states_diag
do while (.not.converged)
double precision, allocatable :: CI_electronic_energy_tmp (:)
double precision, allocatable :: CI_eigenvectors_tmp (:,:)
double precision, allocatable :: CI_s2_tmp (:)
N_states_diag *= 2
TOUCH N_states_diag
if (do_csf) then
allocate (CI_electronic_energy_tmp (N_states_diag) )
allocate (CI_eigenvectors_tmp (N_det,N_states_diag) )
CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy_dressed(1:N_states_diag_save)
CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save)
call davidson_diag_H_csf(psi_det,CI_eigenvectors_tmp, &
size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, &
N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
CI_electronic_energy_dressed(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
deallocate (CI_electronic_energy_tmp)
deallocate (CI_eigenvectors_tmp)
else
allocate (CI_electronic_energy_tmp (N_states_diag) )
allocate (CI_eigenvectors_tmp (N_det,N_states_diag) )
allocate (CI_s2_tmp (N_states_diag) )
CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy_dressed(1:N_states_diag_save)
CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save)
CI_s2_tmp(1:N_states_diag_save) = CI_eigenvectors_s2_dressed(1:N_states_diag_save)
call davidson_diag_HS2(psi_det,CI_eigenvectors_tmp, CI_s2_tmp, &
size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, &
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
CI_electronic_energy_dressed(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
CI_eigenvectors_s2_dressed(1:N_states_diag_save) = CI_s2_tmp(1:N_states_diag_save)
deallocate (CI_electronic_energy_tmp)
deallocate (CI_eigenvectors_tmp)
deallocate (CI_s2_tmp)
endif
enddo
if (N_states_diag > N_states_diag_save) then
N_states_diag = N_states_diag_save
TOUCH N_states_diag
endif
else if (diag_algorithm == "Lapack") then else if (diag_algorithm == "Lapack") then
print *, 'Diagonalization of H using Lapack'
allocate (eigenvectors(size(H_matrix_dressed,1),N_det)) allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
allocate (eigenvalues(N_det)) allocate (eigenvalues(N_det))

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@ -585,7 +585,7 @@ END_PROVIDER
enddo enddo
!$OMP ENDDO !$OMP ENDDO
!$OMP END PARALLEL !$OMP END PARALLEL
call i8radix_sort(to_sort, psi_bilinear_matrix_transp_order, N_det,-1) call i8sort(to_sort, psi_bilinear_matrix_transp_order, N_det)
call iset_order(psi_bilinear_matrix_transp_rows,psi_bilinear_matrix_transp_order,N_det) call iset_order(psi_bilinear_matrix_transp_rows,psi_bilinear_matrix_transp_order,N_det)
call iset_order(psi_bilinear_matrix_transp_columns,psi_bilinear_matrix_transp_order,N_det) call iset_order(psi_bilinear_matrix_transp_columns,psi_bilinear_matrix_transp_order,N_det)
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(l) !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(l)

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@ -8,7 +8,7 @@ subroutine set_multiple_levels_omp(activate)
logical, intent(in) :: activate logical, intent(in) :: activate
if (activate) then if (activate) then
call omp_set_max_active_levels(5) call omp_set_max_active_levels(3)
IRP_IF SET_NESTED IRP_IF SET_NESTED
call omp_set_nested(.True.) call omp_set_nested(.True.)

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@ -356,7 +356,8 @@ BEGIN_TEMPLATE
if ( isize < 32) then if ( isize < 32) then
call insertion_$Xsort(x,iorder,isize) call insertion_$Xsort(x,iorder,isize)
else else
call $Xradix_sort(x,iorder,isize,-1) ! call $Xradix_sort(x,iorder,isize,-1)
call quick_$Xsort(x,iorder,isize)
endif endif
end subroutine $Xsort end subroutine $Xsort
@ -450,7 +451,8 @@ BEGIN_TEMPLATE
if ( isize < 32) then if ( isize < 32) then
call insertion_$Xsort(x,iorder,isize) call insertion_$Xsort(x,iorder,isize)
else else
call $Xradix_sort(x,iorder,isize,-1) ! call $Xradix_sort(x,iorder,isize,-1)
call quick_$Xsort(x,iorder,isize)
endif endif
end subroutine $Xsort end subroutine $Xsort