LCPQ/qmcchem
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Merge branch 'master' of github.com:scemama/qmcchem

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This commit is contained in:
Anthony Scemama 2016-07-28 13:11:13 +02:00
commit 7806f6df53
2 changed files with 40 additions and 34 deletions
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17
ocaml/Input.ml
View File

@ -817,13 +817,6 @@ end = struct
let _ = let _ =
Lazy.force Qputils.ezfio_filename Lazy.force Qputils.ezfio_filename
in in
let () =
match (Pseudo.read () |> Pseudo.to_bool, t) with
| (false, _)
| (true , None) -> ()
| _ -> failwith "Jastrow and Pseudopotentials are incompatible for now"
in
to_string t to_string t
|> Ezfio.set_jastrow_jast_type |> Ezfio.set_jastrow_jast_type
@ -902,8 +895,6 @@ let validate () =
Sampling.read () Sampling.read ()
and ts = and ts =
Time_step.read () Time_step.read ()
and jast_type =
Jastrow_type.read ()
and do_pseudo = and do_pseudo =
Pseudo.read () Pseudo.read ()
in in
@ -955,14 +946,6 @@ let validate () =
| _ -> () | _ -> ()
in in
(* Pseudo and Jastrow are incompatible *)
let () =
match (Pseudo.to_bool do_pseudo, jast_type) with
| (true, Jastrow_type.Core )
| (true, Jastrow_type.Simple) -> failwith "Jastrow and Pseudopotentials are incompatible"
| _ -> ()
in
(* Fitcusp is incompatible with pseudo *) (* Fitcusp is incompatible with pseudo *)
let () = let () =
let f = let f =

57
src/pseudo.irp.f
View File

@ -333,31 +333,54 @@ real function ylm(l,m,x,y,z,r_inv)
continue continue
case(1) case(1)
ylm = ylm * sq3 * r_inv
select case (m) select case (m)
case (-1) case (-1)
ylm = ylm * sq3 * y * r_inv ylm = ylm * y
case (0) case (0)
ylm = ylm * sq3 * z * r_inv ylm = ylm * z
case (1) case (1)
ylm = ylm * sq3 * x * r_inv ylm = ylm * x
end select
case(2)
ylm = ylm * r_inv * r_inv * sqrt(5.)
select case (m)
case(-2)
ylm = ylm * sqrt(3.) * x * y
case(-1)
ylm = ylm * sqrt(3.) * y * z
case(0)
ylm = ylm * 0.5 * (2.*z*z - x*x - y*y)
case(1)
ylm = ylm * sqrt(3.) * z * x
case(2)
ylm = ylm * 0.5 * sqrt(3.) * (x*x - y*y)
end select
case(3)
ylm = ylm * r_inv * r_inv * r_inv * sqrt(7.)
select case (m)
case(-3)
ylm = ylm * 0.25 * sqrt(10.) * (3.*x*x - y*y)
case(-2)
ylm = ylm * sqrt(15.) * x*y*z
case(-1)
ylm = ylm * 0.25*sqrt(6.) * y * (4.*z*z - x*x -y*y)
case(0)
ylm = ylm * 0.5 * z * (2.*z*z - 3.*(x*x + y*y))
case(1)
ylm = ylm * 0.25*sqrt(6.) * x * (4.*z*z - x*x -y*y)
case(2)
ylm = ylm * 0.5*sqrt(15.) * z * (x*x -y*y)
case(3)
ylm = ylm * 0.25*sqrt(10.) * x * (x*x - 3. * y*y)
end select end select
! case(2)
! select case (m)
! case(-2)
! ylm = ylm * sqrt(15.) * x * y * r_inv * r_inv
! case(-1)
! ylm = ylm * sqrt(15.) * y * z * r_inv * r_inv
! case(0)
! ylm = 0.5 * ylm * sqrt(15.) * (2.*z*z - x*x - y*y) * r_inv * r_inv
! case(1)
! ylm = ylm * sqrt(15.) * z * x * r_inv * r_inv
! case(2)
! ylm = 0.5 * ylm * sqrt(15.) * (x*x - y*y) * r_inv * r_inv
! end select
case default case default
stop 'problem in Ylm of pseudo' print *, 'l=', l
stop 'problem in Ylm of pseudo : Ylm not implemented (pseudo.irp.f)'
end select end select