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Minor changes
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@ -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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@ -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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@ -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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@ -61,7 +63,24 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
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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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bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
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! Test 1
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! if(iand(MS,1) .EQ. 0) then
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! bfIcfg = max(1,nint((binom(i,i/2)-binom(i,i/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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! Test 2
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! double precision :: binom1, binom2
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! double precision, external :: logabsgamma
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! binom1 = dexp(logabsgamma(1.0d0*(s+1)) &
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! - logabsgamma(1.0d0*(((s+1)/2)+1)) &
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! - logabsgamma(1.0d0*(s-(((s+1)/2))+1)));
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! binom2 = dexp(logabsgamma(1.0d0*(s+1)) &
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! - logabsgamma(1.0d0*((((s+3)/2)+1)+1)) &
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! - logabsgamma(1.0d0*(s-(((s+3)/2)+1)+1)));
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! bfIcfg = max(1,nint(binom1 - binom2))
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! perhaps blocking with CFGs of same seniority
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! can be more efficient
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@ -65,7 +65,7 @@
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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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! 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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@ -74,7 +74,7 @@
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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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else
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!dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
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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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@ -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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