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qmcchem
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Integrated Jastrow Mu

This commit is contained in:
Anthony Scemama 2021-07-31 11:33:20 +02:00
parent ccfeef0d4f
commit f4b4f62618
5 changed files with 15 additions and 6 deletions
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1
ezfio_config/qmc.config
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@ -83,6 +83,7 @@ jastrow
jast_a_up_dn real jast_a_up_dn real
jast_b_up_up real jast_b_up_up real
jast_b_up_dn real jast_b_up_dn real
mu_erf real
jast_pen real (nuclei_nucl_num) jast_pen real (nuclei_nucl_num)
jast_eeN_e_a real (nuclei_nucl_num) jast_eeN_e_a real (nuclei_nucl_num)
jast_eeN_e_b real (nuclei_nucl_num) jast_eeN_e_b real (nuclei_nucl_num)

10
ocaml/Input.ml
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@ -775,7 +775,7 @@ end
module Jastrow_type : sig module Jastrow_type : sig
type t = None | Core | Simple type t = None | Core | Simple | Mu
val doc : string val doc : string
val read : unit -> t val read : unit -> t
val write : t -> unit val write : t -> unit
@ -784,20 +784,22 @@ module Jastrow_type : sig
end = struct end = struct
type t = None | Core | Simple type t = None | Core | Simple | Mu
let doc = "Type of Jastrow factor [ None | Core | Simple ]" let doc = "Type of Jastrow factor [ None | Core | Simple | Mu ]"
let of_string s = let of_string s =
match String.capitalize_ascii (String.trim s) with match String.capitalize_ascii (String.trim s) with
| "Core" -> Core | "Core" -> Core
| "Simple" -> Simple | "Simple" -> Simple
| "None" -> None | "None" -> None
| _ -> failwith "Jastrow type should be [ None | Core | Simple ]" | "Mu" -> Mu
| _ -> failwith "Jastrow type should be [ None | Core | Simple | Mu ]"
let to_string = function let to_string = function
| Core -> "Core" | Core -> "Core"
| Simple -> "Simple" | Simple -> "Simple"
| Mu -> "Mu"
| None -> "None" | None -> "None"

3
src/JASTROW/jastrow_full.irp.f
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@ -26,6 +26,7 @@ BEGIN_TEMPLATE
SUBST [X] SUBST [X]
Simple ;; Simple ;;
Core ;; Core ;;
Mu ;;
END_TEMPLATE END_TEMPLATE
if (ifirst == 0) then if (ifirst == 0) then
dshift = argexpo dshift = argexpo
@ -83,6 +84,7 @@ BEGIN_TEMPLATE
SUBST [ X ] SUBST [ X ]
Simple ;; Simple ;;
Core ;; Core ;;
Mu ;;
END_TEMPLATE END_TEMPLATE
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (200) !DIR$ LOOP COUNT (200)
@ -129,6 +131,7 @@ BEGIN_TEMPLATE
SUBST [X] SUBST [X]
Simple ;; Simple ;;
Core ;; Core ;;
Mu ;;
END_TEMPLATE END_TEMPLATE
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED

4
src/JASTROW/jastrow_param.irp.f
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@ -27,8 +27,10 @@ BEGIN_PROVIDER [ integer, jast_type ]
jast_type = t_None jast_type = t_None
else if (buffer == types(t_Core)) then else if (buffer == types(t_Core)) then
jast_type = t_Core jast_type = t_Core
else if (buffer == types(t_Mu)) then
jast_type = t_Mu
else else
call abrt(irp_here,'Jastrow type should be (None|Simple|Core)') call abrt(irp_here,'Jastrow type should be (None|Simple|Core|Mu)')
endif endif
call cinfo(irp_here,'jast_type',buffer) call cinfo(irp_here,'jast_type',buffer)

3
src/types.F
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@ -11,6 +11,7 @@
integer, parameter :: t_Simple = 21 integer, parameter :: t_Simple = 21
integer, parameter :: t_None = 22 integer, parameter :: t_None = 22
integer, parameter :: t_Mu = 23
integer, parameter :: t_Core = 24 integer, parameter :: t_Core = 24
integer, parameter :: t_Stopped = 0 integer, parameter :: t_Stopped = 0
@ -41,7 +42,7 @@
' ', & ' ', &
'Simple ', & 'Simple ', &
'None ', & 'None ', &
' ', & 'Mu ', &
'Core ', & 'Core ', &
' '/) ' '/)