10
1
mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-06-15 09:45:17 +02:00

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

View File

@ -83,6 +83,7 @@ jastrow
jast_a_up_dn real
jast_b_up_up real
jast_b_up_dn real
mu_erf real
jast_pen real (nuclei_nucl_num)
jast_eeN_e_a real (nuclei_nucl_num)
jast_eeN_e_b real (nuclei_nucl_num)

View File

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

View File

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

View File

@ -27,8 +27,10 @@ BEGIN_PROVIDER [ integer, jast_type ]
jast_type = t_None
else if (buffer == types(t_Core)) then
jast_type = t_Core
else if (buffer == types(t_Mu)) then
jast_type = t_Mu
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
call cinfo(irp_here,'jast_type',buffer)

View File

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