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Merge branch 'master' of github.com:scemama/qmcchem
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commit
7806f6df53
@ -817,13 +817,6 @@ end = struct
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let _ =
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Lazy.force Qputils.ezfio_filename
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in
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let () =
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match (Pseudo.read () |> Pseudo.to_bool, t) with
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| (false, _)
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| (true , None) -> ()
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| _ -> failwith "Jastrow and Pseudopotentials are incompatible for now"
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in
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to_string t
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|> Ezfio.set_jastrow_jast_type
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@ -902,8 +895,6 @@ let validate () =
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Sampling.read ()
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and ts =
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Time_step.read ()
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and jast_type =
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Jastrow_type.read ()
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and do_pseudo =
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Pseudo.read ()
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in
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@ -955,14 +946,6 @@ let validate () =
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| _ -> ()
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in
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(* Pseudo and Jastrow are incompatible *)
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let () =
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match (Pseudo.to_bool do_pseudo, jast_type) with
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| (true, Jastrow_type.Core )
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| (true, Jastrow_type.Simple) -> failwith "Jastrow and Pseudopotentials are incompatible"
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| _ -> ()
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in
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(* Fitcusp is incompatible with pseudo *)
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let () =
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let f =
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@ -333,31 +333,54 @@ real function ylm(l,m,x,y,z,r_inv)
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continue
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case(1)
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ylm = ylm * sq3 * r_inv
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select case (m)
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case (-1)
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ylm = ylm * sq3 * y * r_inv
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ylm = ylm * y
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case (0)
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ylm = ylm * sq3 * z * r_inv
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ylm = ylm * z
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case (1)
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ylm = ylm * sq3 * x * r_inv
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ylm = ylm * x
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end select
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case(2)
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ylm = ylm * r_inv * r_inv * sqrt(5.)
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select case (m)
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case(-2)
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ylm = ylm * sqrt(3.) * x * y
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case(-1)
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ylm = ylm * sqrt(3.) * y * z
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case(0)
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ylm = ylm * 0.5 * (2.*z*z - x*x - y*y)
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case(1)
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ylm = ylm * sqrt(3.) * z * x
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case(2)
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ylm = ylm * 0.5 * sqrt(3.) * (x*x - y*y)
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end select
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case(3)
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ylm = ylm * r_inv * r_inv * r_inv * sqrt(7.)
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select case (m)
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case(-3)
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ylm = ylm * 0.25 * sqrt(10.) * (3.*x*x - y*y)
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case(-2)
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ylm = ylm * sqrt(15.) * x*y*z
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case(-1)
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ylm = ylm * 0.25*sqrt(6.) * y * (4.*z*z - x*x -y*y)
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case(0)
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ylm = ylm * 0.5 * z * (2.*z*z - 3.*(x*x + y*y))
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case(1)
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ylm = ylm * 0.25*sqrt(6.) * x * (4.*z*z - x*x -y*y)
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case(2)
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ylm = ylm * 0.5*sqrt(15.) * z * (x*x -y*y)
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case(3)
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ylm = ylm * 0.25*sqrt(10.) * x * (x*x - 3. * y*y)
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end select
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! case(2)
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! select case (m)
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! case(-2)
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! ylm = ylm * sqrt(15.) * x * y * r_inv * r_inv
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! case(-1)
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! ylm = ylm * sqrt(15.) * y * z * r_inv * r_inv
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! case(0)
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! ylm = 0.5 * ylm * sqrt(15.) * (2.*z*z - x*x - y*y) * r_inv * r_inv
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! case(1)
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! ylm = ylm * sqrt(15.) * z * x * r_inv * r_inv
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! case(2)
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! ylm = 0.5 * ylm * sqrt(15.) * (x*x - y*y) * r_inv * r_inv
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! end select
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case default
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stop 'problem in Ylm of pseudo'
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print *, 'l=', l
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stop 'problem in Ylm of pseudo : Ylm not implemented (pseudo.irp.f)'
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end select
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