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https://github.com/LCPQ/quantum_package
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Lowercase in ocaml
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@ -150,12 +150,12 @@ end = struct
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let to_string = function
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| Huckel -> \"Huckel\"
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| HCore -> \"Hcore\"
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| HCore -> \"HCore\"
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let of_string s =
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match s with
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| \"Huckel\" -> Huckel
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| \"Hcore\" -> HCore
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match (String.lowercase s) with
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| \"huckel\" -> Huckel
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| \"hcore\" -> HCore
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| _ -> failwith (\"Wrong Guess type : \"^s)
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end
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@ -176,10 +176,10 @@ end = struct
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| Write -> \"Write\"
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| None -> \"None\"
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let of_string s =
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match s with
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| \"Read\" -> Read
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| \"Write\" -> Write
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| \"None\" -> None
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match (String.lowercase s) with
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| \"read\" -> Read
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| \"write\" -> Write
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| \"none\" -> None
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| _ -> failwith (\"Wrong IO type : \"^s)
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end
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@ -127,7 +127,7 @@ def dict_module_genelogy_path(d_module_genelogy):
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def get_l_module_with_ezfio_cfg():
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"""
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Return all the module who have a EZFIO.cfg
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Return all the modules that have a EZFIO.cfg
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"""
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from os import listdir
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from os.path import isfile
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@ -734,7 +734,7 @@ def create_build_ninja_module(path_module):
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l_string += ["rule make_all_binaries",
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" command = ninja -f {0}".format(ROOT_BUILD_NINJA),
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" pool = console", " description = Compile all the module",
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" pool = console", " description = Compiling all modules",
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""]
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l_string += ["rule make_clean", " command = module_handler.py clean {0}".format(path_module.rel),
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@ -761,7 +761,7 @@ def create_build_ninja_global(l_module):
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l_string += ["rule make_all_binaries",
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" command = ninja -f {0}".format(ROOT_BUILD_NINJA),
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" pool = console", " description = Compile all the module",
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" pool = console", " description = Compiling all modules",
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""]
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l_string += ["rule make_clean",
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@ -30,7 +30,7 @@ p = re.compile(ur'\|(\d+)><\d+\|')
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def get_pseudo_str(l_atom):
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"""
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Run EMSL_local for geting the str of the speudo potential
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Run EMSL_local for getting the str of the pseudo potential
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str_ele :
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Element Symbol: Na
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@ -14,12 +14,13 @@ integer*8 function spin_det_search_key(det,Nint)
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: det(Nint)
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integer(bit_kind), parameter :: unsigned_shift = not(huge(1_bit_kind)) ! 100...00
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integer :: i
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spin_det_search_key = det(1)
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do i=2,Nint
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spin_det_search_key = ieor(spin_det_search_key,det(i))
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enddo
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spin_det_search_key = iand(huge(det(1)),spin_det_search_key)
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spin_det_search_key = spin_det_search_key-unsigned_shift
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end
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@ -347,53 +348,6 @@ subroutine write_spindeterminants
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call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_svd_matrix_rows)
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call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_svd_matrix_columns)
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! integer :: n_svd_coefs
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! double precision :: norm, f
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! f = 1.d0/dble(N_states)
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! norm = 1.d0
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! do n_svd_coefs=1,N_det_alpha_unique
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! do k=1,N_states
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! norm -= psi_svd_coefs(n_svd_coefs,k)*psi_svd_coefs(n_svd_coefs,k)
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! enddo
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! if (norm < 1.d-4) then
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! exit
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! endif
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! enddo
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! n_svd_coefs -= 1
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! call ezfio_set_spindeterminants_n_svd_coefs(n_svd_coefs)
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!
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! double precision, allocatable :: dtmp(:,:,:)
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! allocate(dtmp(N_det_alpha_unique,n_svd_coefs,N_states))
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! do k=1,N_states
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! do j=1,n_svd_coefs
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! do i=1,N_det_alpha_unique
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! dtmp(i,j,k) = psi_svd_alpha(i,j,k)
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! enddo
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! enddo
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! enddo
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! call ezfio_set_spindeterminants_psi_svd_alpha(dtmp)
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! deallocate(dtmp)
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!
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! allocate(dtmp(N_det_beta_unique,n_svd_coefs,N_states))
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! do k=1,N_states
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! do j=1,n_svd_coefs
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! do i=1,N_det_beta_unique
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! dtmp(i,j,k) = psi_svd_beta(i,j,k)
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! enddo
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! enddo
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! enddo
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! call ezfio_set_spindeterminants_psi_svd_beta(dtmp)
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! deallocate(dtmp)
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!
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! allocate(dtmp(n_svd_coefs,N_states,1))
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! do k=1,N_states
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! do j=1,n_svd_coefs
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! dtmp(j,k,1) = psi_svd_coefs(j,k)
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! enddo
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! enddo
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! call ezfio_set_spindeterminants_psi_svd_coefs(dtmp)
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! deallocate(dtmp)
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end
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@ -420,28 +374,6 @@ BEGIN_PROVIDER [ double precision, psi_svd_matrix_values, (N_det,N_states) ]
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PROVIDE psi_coef_sorted_bit
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! l=0
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! do j=1,N_det_beta_unique
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! do k=1,N_int
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! tmp_det(k,2) = psi_det_beta_unique(k,j)
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! enddo
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! do i=1,N_det_alpha_unique
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! do k=1,N_int
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! tmp_det(k,1) = psi_det_alpha_unique(k,i)
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! enddo
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! idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
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! if (idx > 0) then
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! l += 1
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! psi_svd_matrix_rows(l) = i
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! psi_svd_matrix_columns(l) = j
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! do k=1,N_states
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! psi_svd_matrix_values(l,k) = psi_coef_sorted_bit(idx,k)
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! enddo
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! endif
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! enddo
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! enddo
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! ASSERT (l == N_det)
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integer, allocatable :: iorder(:), to_sort(:)
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integer, external :: get_index_in_psi_det_alpha_unique
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integer, external :: get_index_in_psi_det_beta_unique
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