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Update for TREXIOv2
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@ -195,48 +195,52 @@ def write_ezfio(res, filename):
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# P a r s i n g #
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# ~#~#~#~#~#~#~ #
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inucl = {}
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for i, a in enumerate(res.geometry):
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inucl[a.coord] = i
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nbasis = 0
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nucl_center = []
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nucl_index = []
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curr_center = -1
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nucl_shell_num = []
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ang_mom = []
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nshell = 0
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shell_prim_index = [1]
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nshell_tot = 0
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shell_index = []
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shell_prim_num = []
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for b in res.basis:
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s = b.sym
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if str.count(s, "y") + str.count(s, "x") == 0:
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c = b.center
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c = inucl[b.center]
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nshell += 1
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nshell_tot += 1
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if c != curr_center:
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curr_center = c
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nucl_center.append(nbasis+1)
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nucl_shell_num.append(nshell)
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nshell = 0
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nbasis += 1
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nucl_index.append(c+1)
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coefficient += b.coef[:len(b.prim)]
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exponent += [p.expo for p in b.prim]
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ang_mom.append(str.count(s, "z"))
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shell_prim_index.append(len(exponent)+1)
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shell_prim_num.append(len(b.prim))
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nucl_shell_num.append(nshell+1)
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nucl_shell_num = nucl_shell_num[1:]
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shell_index += [nshell_tot+1] * len(b.prim)
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# ~#~#~#~#~ #
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# W r i t e #
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# ~#~#~#~#~ #
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ezfio.set_basis_basis("Read from ResultsFile")
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ezfio.set_basis_basis_nucleus_index(nucl_center)
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ezfio.set_basis_prim_num(len(coefficient))
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ezfio.set_basis_shell_num(len(ang_mom))
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ezfio.set_basis_basis_nucleus_index(nucl_index)
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ezfio.set_basis_prim_num(len(coefficient))
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ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
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ezfio.set_basis_prim_coef(coefficient)
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ezfio.set_basis_prim_expo(exponent)
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ezfio.set_basis_shell_ang_mom(ang_mom)
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ezfio.set_basis_shell_prim_num(shell_prim_num)
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ezfio.set_basis_shell_prim_index(shell_prim_index)
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ezfio.set_basis_shell_index(shell_index)
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print("OK")
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@ -7,7 +7,7 @@
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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LAPACK_LIB : -qmkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DINTEL
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@ -7,7 +7,7 @@
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#
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[COMMON]
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FC : mpiifort -fpic
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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LAPACK_LIB : -qmkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
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@ -7,7 +7,7 @@
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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LAPACK_LIB : -qmkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DINTEL
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@ -7,7 +7,7 @@
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#
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[COMMON]
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FC : mpiifort -fpic
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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LAPACK_LIB : -qmkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
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@ -7,7 +7,7 @@
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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LAPACK_LIB : -qmkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=64 -DINTEL
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@ -585,12 +585,18 @@ let run ?o b au c d m p cart xyz_file =
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let shell_prim_num =
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list_map List.length lc
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in
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let shell_prim_idx =
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Printf.printf "Coucou\n%!";
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let shell_idx =
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Printf.printf "Coucou\n%!";
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let rec make_list n accu = function
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| 0 -> accu
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| i -> make_list n (n :: accu) (i-1)
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in
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let rec aux count accu = function
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| [] -> List.rev accu
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| l::rest ->
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let newcount = count+(List.length l) in
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aux newcount (count::accu) rest
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let new_l = make_list count accu (List.length l) in
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aux (count+1) new_l rest
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in
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aux 1 [] lc
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in
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@ -602,20 +608,12 @@ let run ?o b au c d m p cart xyz_file =
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~rank:1 ~dim:[| shell_num |] ~data:shell_prim_num);
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Ezfio.set_basis_shell_ang_mom (Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| shell_num |] ~data:ang_mom ) ;
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Ezfio.set_basis_shell_prim_index (Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| shell_num |] ~data:shell_prim_idx) ;
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Ezfio.set_basis_shell_index (Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| prim_num |] ~data:shell_idx) ;
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Ezfio.set_basis_basis_nucleus_index (Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| nucl_num |]
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~data:(
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list_map (fun (_,n) -> Nucl_number.to_int n) basis
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|> List.fold_left (fun accu i ->
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match accu with
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| [] -> []
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| (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((h+1,i)::(h+1,j)::rest)
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) [(0,0)]
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|> List.rev
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|> List.map fst
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)) ;
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~rank:1 ~dim:[| shell_num |]
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~data:( list_map (fun (_,n) -> Nucl_number.to_int n) basis)
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) ;
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Ezfio.set_basis_nucleus_shell_num(Ezfio.ezfio_array_of_list
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~rank:1 ~dim:[| nucl_num |]
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~data:(
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@ -37,16 +37,16 @@ doc: Number of primitives in a shell
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size: (basis.shell_num)
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interface: ezfio, provider
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[shell_prim_index]
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[shell_index]
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type: integer
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doc: Index of the first primitive of the shell
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size: (basis.shell_num)
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doc: Index of the shell for each primitive
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size: (basis.prim_num)
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interface: ezfio, provider
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[basis_nucleus_index]
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type: integer
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doc: Index of the nucleus on which the shell is centered
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size: (nuclei.nucl_num)
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doc: Nucleus on which the shell is centered
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size: (basis.shell_num)
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interface: ezfio, provider
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[prim_normalization_factor]
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@ -30,8 +30,10 @@ BEGIN_PROVIDER [ double precision, shell_normalization_factor , (shell_num) ]
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powA(3) = 0
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norm = 0.d0
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do k=shell_prim_index(i),shell_prim_index(i)+shell_prim_num(i)-1
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do j=shell_prim_index(i),shell_prim_index(i)+shell_prim_num(i)-1
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do k=1, prim_num
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if (shell_index(k) /= i) cycle
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do j=1, prim_num
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if (shell_index(j) /= i) cycle
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call overlap_gaussian_xyz(C_A,C_A,prim_expo(j),prim_expo(k), &
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powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
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norm = norm+c*prim_coef(j)*prim_coef(k) * prim_normalization_factor(j) * prim_normalization_factor(k)
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@ -91,7 +93,8 @@ BEGIN_PROVIDER [ double precision, prim_normalization_factor , (prim_num) ]
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powA(2) = 0
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powA(3) = 0
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do k=shell_prim_index(i),shell_prim_index(i)+shell_prim_num(i)-1
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do k=1, prim_num
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if (shell_index(k) /= i) cycle
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call overlap_gaussian_xyz(C_A,C_A,prim_expo(k),prim_expo(k), &
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powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
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prim_normalization_factor(k) = 1.d0/dsqrt(norm)
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