mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-12 02:38:31 +02:00
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
This commit is contained in:
commit
12cbde2289
@ -6,6 +6,7 @@ Usage:
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qp_plugins download <url> [-n <name>]
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qp_plugins install <name>...
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qp_plugins uninstall <name>
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qp_plugins remove <name>
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qp_plugins update [-r <repo>]
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qp_plugins create -n <name> [-r <repo>] [<needed_modules>...]
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@ -24,6 +25,8 @@ Options:
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uninstall Uninstall a plugin
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remove Uninstall a plugin
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update Update the repository
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create
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@ -274,7 +277,7 @@ def main(arguments):
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subprocess.check_call(["qp_create_ninja", "update"])
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print("[ OK ]")
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elif arguments["uninstall"]:
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elif arguments["uninstall"] or arguments["remove"]:
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m_instance = ModuleHandler([QP_SRC])
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d_descendant = m_instance.dict_descendant
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3
configure
vendored
3
configure
vendored
@ -66,7 +66,6 @@ function execute () {
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}
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PACKAGES=""
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echo $@
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while getopts "d:c:i:h" c ; do
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@ -90,7 +89,7 @@ while getopts "d:c:i:h" c ; do
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help
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exit 0;;
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*)
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error $(basename $0)": unknown option $c, try --help"
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error $(basename $0)": unknown option $c, try -h for help"
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exit 2;;
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esac
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done
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@ -204,6 +204,9 @@ _qp_Complete()
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uninstall)
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COMPREPLY=( $(compgen -W "$(qp_plugins list -i)" -- $cur ) )
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return 0;;
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remove)
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COMPREPLY=( $(compgen -W "$(qp_plugins list -i)" -- $cur ) )
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return 0;;
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create)
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COMPREPLY=( $(compgen -W "-n " -- $cur ) )
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return 0;;
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@ -116,6 +116,7 @@ def get_l_module_descendant(d_child, l_module):
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print("Error: ", file=sys.stderr)
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print("`{0}` is not a submodule".format(module), file=sys.stderr)
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print("Check the typo (spelling, case, '/', etc.) ", file=sys.stderr)
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# pass
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sys.exit(1)
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return list(set(l))
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@ -58,3 +58,17 @@ END_PROVIDER
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, final_grid_points_transp, (n_points_final_grid,3)]
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implicit none
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BEGIN_DOC
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! Transposed final_grid_points
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END_DOC
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integer :: i,j
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do j=1,3
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do i=1,n_points_final_grid
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final_grid_points_transp(i,j) = final_grid_points(j,i)
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enddo
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enddo
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END_PROVIDER
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@ -38,6 +38,8 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
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integer s, bfIcfg
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integer countcsf
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integer MS
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MS = elec_alpha_num-elec_beta_num
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countcsf = 0
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phasedet = 1.0d0
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do i = 1,N_configuration
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@ -56,12 +58,17 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
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enddo
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enddo
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s = 0
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s = 0 ! s == total number of SOMOs
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do k=1,N_int
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if (psi_configuration(k,1,i) == 0_bit_kind) cycle
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s = s + popcnt(psi_configuration(k,1,i))
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enddo
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if(iand(s,1) .EQ. 0) then
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bfIcfg = max(1,nint((binom(s,s/2)-binom(s,(s/2)+1))))
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else
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bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
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endif
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! perhaps blocking with CFGs of same seniority
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! can be more efficient
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@ -65,23 +65,9 @@
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dimcsfpercfg = 2
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else
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if(iand(MS,1) .EQ. 0) then
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!dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
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binom1 = dexp(logabsgamma(1.0d0*(i+1)) &
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- logabsgamma(1.0d0*((i/2)+1)) &
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- logabsgamma(1.0d0*(i-((i/2))+1)));
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binom2 = dexp(logabsgamma(1.0d0*(i+1)) &
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- logabsgamma(1.0d0*(((i/2)+1)+1)) &
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- logabsgamma(1.0d0*(i-((i/2)+1)+1)));
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dimcsfpercfg = max(1,nint(binom1 - binom2))
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dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
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else
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!dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
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binom1 = dexp(logabsgamma(1.0d0*(i+1)) &
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- logabsgamma(1.0d0*(((i+1)/2)+1)) &
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- logabsgamma(1.0d0*(i-(((i+1)/2))+1)));
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binom2 = dexp(logabsgamma(1.0d0*(i+1)) &
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- logabsgamma(1.0d0*((((i+3)/2)+1)+1)) &
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- logabsgamma(1.0d0*(i-(((i+3)/2)+1)+1)));
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dimcsfpercfg = max(1,nint(binom1 - binom2))
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dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
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endif
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endif
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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
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shift = N_st_diag*(iter-1)
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shift2 = N_st_diag*iter
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if ((iter > 1).or.(itertot == 1)) then
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! if ((iter > 1).or.(itertot == 1)) then
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! Compute |W_k> = \sum_i |i><i|H|u_k>
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! -----------------------------------
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@ -309,10 +309,10 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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else
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call H_u_0_nstates_openmp(W,U,N_st_diag,sze)
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endif
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else
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! Already computed in update below
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continue
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endif
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! else
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! ! Already computed in update below
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! continue
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! endif
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if (dressing_state > 0) then
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@ -508,17 +508,8 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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enddo
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! Re-contract U and update W
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! --------------------------------
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call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, &
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W_csf, size(W_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
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do k=1,N_st_diag
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do i=1,sze_csf
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W_csf(i,k) = u_in(i,k)
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enddo
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enddo
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call convertWFfromCSFtoDET(N_st_diag,W_csf,W)
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! Re-contract U
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! -------------
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call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, &
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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_
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shift = N_st_diag*(iter-1)
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shift2 = N_st_diag*iter
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if ((iter > 1).or.(itertot == 1)) then
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! if ((iter > 1).or.(itertot == 1)) then
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! Compute |W_k> = \sum_i |i><i|H|u_k>
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! -----------------------------------
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@ -359,10 +359,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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call H_S2_u_0_nstates_openmp(W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze)
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endif
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S(1:sze,shift+1:shift+N_st_diag) = real(S_d(1:sze,1:N_st_diag))
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else
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! Already computed in update below
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continue
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endif
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! else
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! ! Already computed in update below
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! continue
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! endif
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if (dressing_state > 0) then
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@ -1,9 +1,9 @@
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BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
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implicit none
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BEGIN_DOC
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! :c:data:`n_states` lowest eigenvalues of the |CI| matrix
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END_DOC
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PROVIDE distributed_davidson
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integer :: j
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character*(8) :: st
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@ -247,6 +247,7 @@ subroutine diagonalize_CI
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! eigenstates of the |CI| matrix.
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END_DOC
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integer :: i,j
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PROVIDE distributed_davidson
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do j=1,N_states
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors(i,j)
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@ -38,6 +38,8 @@ END_PROVIDER
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double precision, allocatable :: s2_eigvalues(:)
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double precision, allocatable :: e_array(:)
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integer, allocatable :: iorder(:)
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logical :: converged
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logical :: do_csf
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PROVIDE threshold_davidson nthreads_davidson
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! Guess values for the "N_states" states of the CI_eigenvectors_dressed
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@ -53,6 +55,8 @@ END_PROVIDER
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enddo
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enddo
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do_csf = s2_eig .and. only_expected_s2 .and. csf_based
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if (diag_algorithm == "Davidson") then
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do j=1,min(N_states,N_det)
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@ -60,14 +64,78 @@ END_PROVIDER
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CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
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enddo
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enddo
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logical :: converged
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converged = .False.
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if (do_csf) then
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call davidson_diag_H_csf(psi_det,CI_eigenvectors_dressed, &
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size(CI_eigenvectors_dressed,1),CI_electronic_energy_dressed, &
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N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
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else
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call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,&
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size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,&
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N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
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endif
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integer :: N_states_diag_save
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N_states_diag_save = N_states_diag
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do while (.not.converged)
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double precision, allocatable :: CI_electronic_energy_tmp (:)
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double precision, allocatable :: CI_eigenvectors_tmp (:,:)
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double precision, allocatable :: CI_s2_tmp (:)
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N_states_diag *= 2
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TOUCH N_states_diag
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if (do_csf) then
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allocate (CI_electronic_energy_tmp (N_states_diag) )
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allocate (CI_eigenvectors_tmp (N_det,N_states_diag) )
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CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy_dressed(1:N_states_diag_save)
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CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save)
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call davidson_diag_H_csf(psi_det,CI_eigenvectors_tmp, &
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size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, &
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N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
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CI_electronic_energy_dressed(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
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CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
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deallocate (CI_electronic_energy_tmp)
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deallocate (CI_eigenvectors_tmp)
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else
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allocate (CI_electronic_energy_tmp (N_states_diag) )
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allocate (CI_eigenvectors_tmp (N_det,N_states_diag) )
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allocate (CI_s2_tmp (N_states_diag) )
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CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy_dressed(1:N_states_diag_save)
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CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save)
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CI_s2_tmp(1:N_states_diag_save) = CI_eigenvectors_s2_dressed(1:N_states_diag_save)
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call davidson_diag_HS2(psi_det,CI_eigenvectors_tmp, CI_s2_tmp, &
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size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, &
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N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
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CI_electronic_energy_dressed(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
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CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
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CI_eigenvectors_s2_dressed(1:N_states_diag_save) = CI_s2_tmp(1:N_states_diag_save)
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deallocate (CI_electronic_energy_tmp)
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deallocate (CI_eigenvectors_tmp)
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deallocate (CI_s2_tmp)
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endif
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enddo
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if (N_states_diag > N_states_diag_save) then
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N_states_diag = N_states_diag_save
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TOUCH N_states_diag
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endif
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else if (diag_algorithm == "Lapack") then
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print *, 'Diagonalization of H using Lapack'
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allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
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allocate (eigenvalues(N_det))
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|
@ -585,7 +585,7 @@ END_PROVIDER
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enddo
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!$OMP ENDDO
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!$OMP END PARALLEL
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call i8radix_sort(to_sort, psi_bilinear_matrix_transp_order, N_det,-1)
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call i8sort(to_sort, psi_bilinear_matrix_transp_order, N_det)
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call iset_order(psi_bilinear_matrix_transp_rows,psi_bilinear_matrix_transp_order,N_det)
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call iset_order(psi_bilinear_matrix_transp_columns,psi_bilinear_matrix_transp_order,N_det)
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(l)
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|
@ -8,7 +8,7 @@ subroutine set_multiple_levels_omp(activate)
|
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logical, intent(in) :: activate
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if (activate) then
|
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call omp_set_max_active_levels(5)
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call omp_set_max_active_levels(3)
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IRP_IF SET_NESTED
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call omp_set_nested(.True.)
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|
@ -356,7 +356,8 @@ BEGIN_TEMPLATE
|
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if ( isize < 32) then
|
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call insertion_$Xsort(x,iorder,isize)
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else
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call $Xradix_sort(x,iorder,isize,-1)
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! call $Xradix_sort(x,iorder,isize,-1)
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call quick_$Xsort(x,iorder,isize)
|
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endif
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end subroutine $Xsort
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@ -450,7 +451,8 @@ BEGIN_TEMPLATE
|
||||
if ( isize < 32) then
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call insertion_$Xsort(x,iorder,isize)
|
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else
|
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call $Xradix_sort(x,iorder,isize,-1)
|
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! call $Xradix_sort(x,iorder,isize,-1)
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call quick_$Xsort(x,iorder,isize)
|
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endif
|
||||
end subroutine $Xsort
|
||||
|
||||
|
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