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https://gitlab.com/scemama/qmcchem.git
synced 2024-12-22 04:13:31 +01:00
Changed norm of MOs when the fitcusp is used
This commit is contained in:
parent
caf22663b5
commit
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@ -33,7 +33,6 @@ nuclei
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nucl_label character*(32) (nuclei_nucl_num)
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nucl_label character*(32) (nuclei_nucl_num)
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nucl_charge real (nuclei_nucl_num)
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nucl_charge real (nuclei_nucl_num)
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nucl_coord real (nuclei_nucl_num,3)
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nucl_coord real (nuclei_nucl_num,3)
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nucl_fitcusp_radius real (nuclei_nucl_num)
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spindeterminants
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spindeterminants
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n_det_alpha integer
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n_det_alpha integer
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@ -55,7 +54,7 @@ simulation
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equilibration logical
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equilibration logical
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http_server character*(128)
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http_server character*(128)
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do_jast logical
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do_jast logical
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do_nucl_fitcusp logical
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nucl_fitcusp_factor real
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method character*(32)
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method character*(32)
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block_time integer
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block_time integer
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sampling character*(32)
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sampling character*(32)
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@ -1,23 +1,29 @@
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open Core.Std;;
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open Core.Std;;
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let simulation_do_nucl_fitcusp = lazy(
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let simulation_nucl_fitcusp_factor = lazy(
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if (not (Ezfio.has_pseudo_do_pseudo ())) then
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let default =
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not (Ezfio.get_pseudo_do_pseudo ())
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0.5
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in
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if (Ezfio.has_pseudo_do_pseudo ()) then
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if (Ezfio.get_pseudo_do_pseudo ()) then
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0.
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else
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default
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else
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else
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true
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default
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)
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)
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let electrons_elec_walk_num = lazy ( 30 )
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let electrons_elec_walk_num = lazy ( 30 )
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let electrons_elec_walk_num_tot = lazy ( 10000 )
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let electrons_elec_walk_num_tot = lazy ( 10000 )
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let jastrow_jast_type = lazy ( "None" )
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let jastrow_jast_type = lazy ( "None" )
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let simulation_block_time = lazy ( 30 )
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let simulation_block_time = lazy ( 30 )
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let simulation_ci_threshold = lazy ( 1.e-8 )
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let simulation_ci_threshold = lazy ( 1.e-8 )
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let simulation_method = lazy ( "VMC" )
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let simulation_method = lazy ( "VMC" )
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let simulation_sampling = lazy ( "Langevin" )
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let simulation_sampling = lazy ( "Langevin" )
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let simulation_stop_time = lazy ( 3600 )
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let simulation_stop_time = lazy ( 3600 )
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let simulation_time_step = lazy ( 0.15 )
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let simulation_time_step = lazy ( 0.15 )
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let simulation_srmc_projection_time = lazy ( 1. )
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let simulation_srmc_projection_time = lazy ( 1. )
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let reset_defaults () =
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let reset_defaults () =
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List.iter ~f:(fun x -> Sys.remove ( (Lazy.force Qputils.ezfio_filename) ^ x))
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List.iter ~f:(fun x -> Sys.remove ( (Lazy.force Qputils.ezfio_filename) ^ x))
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@ -26,9 +32,9 @@ let reset_defaults () =
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"/jastrow/jast_type" ;
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"/jastrow/jast_type" ;
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"/simulation/block_time" ;
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"/simulation/block_time" ;
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"/simulation/ci_threshold" ;
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"/simulation/ci_threshold" ;
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"/simulation/do_nucl_fitcusp" ;
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"/simulation/method" ;
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"/simulation/method" ;
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"/simulation/sampling" ;
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"/simulation/sampling" ;
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"/simulation/stop_time" ;
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"/simulation/stop_time" ;
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"/simulation/time_step" ]
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"/simulation/time_step" ;
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"/simulation/nucl_fitcusp_factor" ]
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@ -66,81 +66,69 @@ end = struct
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end
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end
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module Fitcusp : sig
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type t = bool
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module Fitcusp_factor : sig
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type t = float
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val doc : string
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val doc : string
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val read : unit -> t
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val read : unit -> t
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val write : t -> unit
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val write : t -> unit
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val to_bool : t -> bool
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val to_float : t -> float
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val of_bool : bool -> t
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val of_float : float -> t
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val to_int : t -> int
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val of_int : int -> t
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val to_string : t -> string
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val to_string : t -> string
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val of_string : string -> t
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val of_string : string -> t
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end = struct
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end = struct
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type t = bool
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type t = float
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let doc = "Correct wave function to verify electron-nucleus cusp condition"
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let doc = "Correct wave function to verify electron-nucleus cusp condition.
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Fit is done for r < r_c(f) where r_c(f) = (1s orbital radius) x f. Value of f"
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let of_bool x = x
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let of_float x =
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if (x < 0.) then
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failwith "Fitcusp_factor should be >= 0.";
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if (x > 10.) then
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failwith "Fitcusp_factor is too large.";
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x
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let to_bool x = x
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let to_float x = x
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let read () =
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let read () =
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let _ =
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ignore @@
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Lazy.force Qputils.ezfio_filename
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Lazy.force Qputils.ezfio_filename ;
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in
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if (not (Ezfio.has_simulation_nucl_fitcusp_factor ())) then
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if (not (Ezfio.has_simulation_do_nucl_fitcusp ())) then
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begin
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Lazy.force Default.simulation_do_nucl_fitcusp
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let factor =
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|> Ezfio.set_simulation_do_nucl_fitcusp ;
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Lazy.force Default.simulation_nucl_fitcusp_factor ;
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Ezfio.get_simulation_do_nucl_fitcusp ()
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in
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|> of_bool
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Ezfio.set_simulation_nucl_fitcusp_factor factor
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end ;
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Ezfio.get_simulation_nucl_fitcusp_factor ()
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|> of_float
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let write t =
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let write t =
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let _ =
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let _ =
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Lazy.force Qputils.ezfio_filename
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Lazy.force Qputils.ezfio_filename
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in
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in
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let () =
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to_float t
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match (Pseudo.read () |> Pseudo.to_bool, to_bool t) with
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|> Ezfio.set_simulation_nucl_fitcusp_factor
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| (true, true) -> failwith "Pseudopotentials and Fitcusp are incompatible"
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in
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to_bool t
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|> Ezfio.set_simulation_do_nucl_fitcusp
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let to_string t =
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let to_string t =
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to_bool t
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to_float t
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|> Bool.to_string
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|> Float.to_string
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let of_string t =
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let of_string t =
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try
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try
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String.lowercase t
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Float.of_string t
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|> Bool.of_string
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|> of_float
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|> of_bool
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with
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with
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| Invalid_argument msg -> failwith msg
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| Invalid_argument msg -> failwith msg
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let to_int t =
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let t =
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to_bool t
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in
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if t then 1
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else 0
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let of_int = function
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| 0 -> false
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| 1 -> true
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| _ -> failwith "Expected 0 or 1"
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end
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end
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module Block_time : sig
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module Block_time : sig
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@ -855,8 +843,6 @@ let validate () =
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Time_step.read ()
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Time_step.read ()
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and jast_type =
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and jast_type =
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Jastrow_type.read ()
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Jastrow_type.read ()
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and do_fitcusp =
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Fitcusp.read ()
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and do_pseudo =
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and do_pseudo =
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Pseudo.read ()
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Pseudo.read ()
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in
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in
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@ -915,13 +901,23 @@ let validate () =
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| _ -> ()
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| _ -> ()
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in
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in
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(* Fitcusp is not recommended with pseudo *)
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(* Fitcusp is incompatible with pseudo *)
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let () =
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let () =
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match (Pseudo.to_bool do_pseudo, Fitcusp.to_bool do_fitcusp) with
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let f =
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Fitcusp_factor.read ()
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|> Fitcusp_factor.to_float
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in
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match (Pseudo.to_bool do_pseudo, f > 0.) with
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begin
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warn "Electron-nucleus cusp fitting is incompatible with Pseudopotentials.";
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Fitcusp_factor.of_float 0.
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|> Fitcusp_factor.write
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end
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| _ -> ()
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| _ -> ()
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in
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in
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(* Other Checks *)
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(* Other Checks *)
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let () =
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let () =
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let _ =
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let _ =
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@ -37,10 +37,9 @@ let files_to_track = [
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"mo_basis/mo_tot_num" ;
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"mo_basis/mo_tot_num" ;
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"nuclei/nucl_charge.gz" ;
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"nuclei/nucl_charge.gz" ;
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"nuclei/nucl_coord.gz" ;
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"nuclei/nucl_coord.gz" ;
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"nuclei/nucl_fitcusp_radius.gz" ;
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"nuclei/nucl_num" ;
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"nuclei/nucl_num" ;
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"simulation/ci_threshold" ;
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"simulation/ci_threshold" ;
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"simulation/do_nucl_fitcusp" ;
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"simulation/nucl_fitcusp_factor" ;
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"simulation/jast_a_up_dn" ;
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"simulation/jast_a_up_dn" ;
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"simulation/jast_a_up_up" ;
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"simulation/jast_a_up_up" ;
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"simulation/jast_b_up_dn" ;
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"simulation/jast_b_up_dn" ;
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@ -20,7 +20,7 @@ type field =
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| Walk_num
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| Walk_num
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| Walk_num_tot
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| Walk_num_tot
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| Stop_time
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| Stop_time
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| Fitcusp
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| Fitcusp_factor
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| Method
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| Method
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| Sampling
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| Sampling
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| Ref_energy
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| Ref_energy
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@ -54,8 +54,8 @@ let get field =
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option_to_string Walk_num_tot.read Walk_num_tot.to_string Walk_num_tot.doc
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option_to_string Walk_num_tot.read Walk_num_tot.to_string Walk_num_tot.doc
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| Stop_time ->
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| Stop_time ->
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option_to_string Stop_time.read Stop_time.to_string Stop_time.doc
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option_to_string Stop_time.read Stop_time.to_string Stop_time.doc
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| Fitcusp ->
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| Fitcusp_factor ->
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option_to_string Fitcusp.read Fitcusp.to_string Fitcusp.doc
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option_to_string Fitcusp_factor.read Fitcusp_factor.to_string Fitcusp_factor.doc
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| Method ->
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| Method ->
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option_to_string Method.read Method.to_string Method.doc
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option_to_string Method.read Method.to_string Method.doc
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| Sampling ->
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| Sampling ->
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@ -130,19 +130,19 @@ let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
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in ();
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in ();
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in
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in
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handle_option Input.Ref_energy.(of_float , write) e;
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handle_option Input.Ref_energy.(of_float , write) e;
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handle_option Input.Jastrow_type.(of_string, write) j;
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handle_option Input.Jastrow_type.(of_string, write) j;
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handle_option Input.Block_time.(of_int , write) l;
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handle_option Input.Block_time.(of_int , write) l;
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handle_option Input.Method.(of_string, write) m;
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handle_option Input.Method.(of_string, write) m;
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handle_option Input.Stop_time.(of_int , write) t;
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handle_option Input.Stop_time.(of_int , write) t;
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handle_option Input.Sampling.(of_string, write) s;
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handle_option Input.Sampling.(of_string, write) s;
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handle_option Input.Fitcusp.(of_int , write) f;
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handle_option Input.Fitcusp_factor.(of_float , write) f;
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handle_option Input.Time_step.(of_float , write) ts;
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handle_option Input.Time_step.(of_float , write) ts;
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handle_option Input.Walk_num.(of_int , write) w;
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handle_option Input.Walk_num.(of_int , write) w;
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handle_option Input.Walk_num_tot.(of_int , write) wt;
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handle_option Input.Walk_num_tot.(of_int , write) wt;
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handle_option Input.CI_threshold.(of_float , write) n;
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handle_option Input.CI_threshold.(of_float , write) n;
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handle_option Input.SRMC_projection_time.(of_float , write) p;
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handle_option Input.SRMC_projection_time.(of_float , write) p;
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let fields =
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let fields =
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[
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[
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@ -155,7 +155,7 @@ let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
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Ref_energy ;
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Ref_energy ;
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Walk_num ;
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Walk_num ;
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Walk_num_tot ;
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Walk_num_tot ;
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Fitcusp ;
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Fitcusp_factor ;
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CI_threshold ;
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CI_threshold ;
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Jastrow_type ;
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Jastrow_type ;
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Properties ;
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Properties ;
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@ -214,7 +214,7 @@ let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
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begin
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begin
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match f with
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match f with
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| Stop_time -> Stop_time.(of_string s |> write)
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| Stop_time -> Stop_time.(of_string s |> write)
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| Fitcusp -> Fitcusp.(of_string s |> write)
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| Fitcusp_factor -> Fitcusp_factor.(of_string s |> write)
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| Block_time -> Block_time.(of_string s |> write)
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| Block_time -> Block_time.(of_string s |> write)
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| Method -> Method.(of_string s |> write)
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| Method -> Method.(of_string s |> write)
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| Ref_energy -> Ref_energy.(of_string s |> write)
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| Ref_energy -> Ref_energy.(of_string s |> write)
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@ -271,8 +271,8 @@ let spec =
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empty
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empty
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+> flag "c" no_arg
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+> flag "c" no_arg
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~doc:(" Clear blocks")
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~doc:(" Clear blocks")
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+> flag "f" (optional int)
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+> flag "f" (optional float)
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~doc:("0|1 "^Input.Fitcusp.doc)
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~doc:("float "^Input.Fitcusp_factor.doc)
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+> flag "t" (optional int)
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+> flag "t" (optional int)
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~doc:("seconds "^Input.Stop_time.doc)
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~doc:("seconds "^Input.Stop_time.doc)
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+> flag "l" (optional int)
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+> flag "l" (optional int)
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@ -73,6 +73,7 @@ BEGIN_PROVIDER [ logical, primitives_reduced ]
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PROVIDE ao_power
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PROVIDE ao_power
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PROVIDE ao_coef
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PROVIDE ao_coef
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PROVIDE ao_nucl
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PROVIDE ao_nucl
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PROVIDE mo_fitcusp_normalization_before
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do i=1,ao_num
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do i=1,ao_num
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if (ao_oned_p(i) /= 0.) then
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if (ao_oned_p(i) /= 0.) then
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l=ao_power(i,1)+ao_power(i,2)+ao_power(i,3)
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l=ao_power(i,1)+ao_power(i,2)+ao_power(i,3)
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@ -6,7 +6,6 @@ data = [ \
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("nuclei_nucl_num" , "integer" , "" ),
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("nuclei_nucl_num" , "integer" , "" ),
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("nuclei_nucl_charge" , "real" , "(nucl_num)" ),
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("nuclei_nucl_charge" , "real" , "(nucl_num)" ),
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("nuclei_nucl_coord" , "real" , "(nucl_num,3)" ),
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("nuclei_nucl_coord" , "real" , "(nucl_num,3)" ),
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("nuclei_nucl_fitcusp_radius" , "real" , "(nucl_num)" ),
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("mo_basis_mo_coef" , "real" , "(ao_num,mo_tot_num)" ),
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("mo_basis_mo_coef" , "real" , "(ao_num,mo_tot_num)" ),
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("electrons_elec_fitcusp_radius" , "real" , "" ),
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("electrons_elec_fitcusp_radius" , "real" , "" ),
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("electrons_elec_alpha_num" , "integer" , "" ),
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("electrons_elec_alpha_num" , "integer" , "" ),
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@ -38,9 +37,9 @@ data = [ \
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("simulation_time_step" , "real" , "" ),
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("simulation_time_step" , "real" , "" ),
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("simulation_srmc_projection_time" , "real" , "" ),
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("simulation_srmc_projection_time" , "real" , "" ),
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("simulation_method" , "character*(32)", "" ),
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("simulation_method" , "character*(32)", "" ),
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("simulation_nucl_fitcusp_factor" , "real" , "" ),
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("simulation_save_data" , "logical" , "" ),
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("simulation_save_data" , "logical" , "" ),
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("simulation_print_level" , "integer" , "" ),
|
("simulation_print_level" , "integer" , "" ),
|
||||||
("simulation_do_nucl_fitcusp" , "logical" , "" ),
|
|
||||||
("simulation_sampling" , "character*(32)", "" ),
|
("simulation_sampling" , "character*(32)", "" ),
|
||||||
("simulation_ci_threshold" , "double precision" , "" ),
|
("simulation_ci_threshold" , "double precision" , "" ),
|
||||||
("simulation_http_server" , "character*(128)", "" ),
|
("simulation_http_server" , "character*(128)", "" ),
|
||||||
|
|||||||
104
src/mo.irp.f
104
src/mo.irp.f
@ -47,6 +47,7 @@ END_PROVIDER
|
|||||||
END_DOC
|
END_DOC
|
||||||
mo_scale = 1.d0/(0.4d0*log(float(elec_num+1)))
|
mo_scale = 1.d0/(0.4d0*log(float(elec_num+1)))
|
||||||
mo_norm = mo_scale*mo_scale
|
mo_norm = mo_scale*mo_scale
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
@ -273,6 +274,15 @@ END_PROVIDER
|
|||||||
enddo
|
enddo
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
do i=1,mo_num
|
||||||
|
do j=1,elec_num
|
||||||
|
mo_value_transp(i,j) *= mo_cusp_rescale(i)
|
||||||
|
mo_grad_transp_x(i,j) *= mo_cusp_rescale(i)
|
||||||
|
mo_grad_transp_y(i,j) *= mo_cusp_rescale(i)
|
||||||
|
mo_grad_transp_z(i,j) *= mo_cusp_rescale(i)
|
||||||
|
mo_lapl_transp(i,j) *= mo_cusp_rescale(i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
@ -401,6 +411,7 @@ BEGIN_PROVIDER [ double precision , mo_value_at_nucl, (mo_num_8,nucl_num) ]
|
|||||||
integer :: i, j, k, l
|
integer :: i, j, k, l
|
||||||
real :: ao_value_at_nucl_no_S(ao_num)
|
real :: ao_value_at_nucl_no_S(ao_num)
|
||||||
|
|
||||||
|
PROVIDE mo_fitcusp_normalization_before
|
||||||
do k=1,nucl_num
|
do k=1,nucl_num
|
||||||
point(1) = nucl_coord(k,1)
|
point(1) = nucl_coord(k,1)
|
||||||
point(2) = nucl_coord(k,2)
|
point(2) = nucl_coord(k,2)
|
||||||
@ -466,6 +477,99 @@ END_PROVIDER
|
|||||||
FREE ao_value_p ao_grad_p ao_lapl_p ao_axis_grad_p ao_oned_grad_p ao_oned_prim_grad_p ao_oned_lapl_p ao_axis_lapl_p ao_oned_prim_lapl_p ao_oned_p ao_oned_prim_p ao_axis_p ao_axis_power_p
|
FREE ao_value_p ao_grad_p ao_lapl_p ao_axis_grad_p ao_oned_grad_p ao_oned_prim_grad_p ao_oned_lapl_p ao_axis_lapl_p ao_oned_prim_lapl_p ao_oned_p ao_oned_prim_p ao_axis_p ao_axis_power_p
|
||||||
SOFT_TOUCH point
|
SOFT_TOUCH point
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, mo_fitcusp_normalization_before, (mo_tot_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Renormalization factor of MOs due to cusp fitting
|
||||||
|
END_DOC
|
||||||
|
include 'constants.F'
|
||||||
|
integer :: i,j,k,l
|
||||||
|
double precision :: dr, r, f, t
|
||||||
|
integer, save :: ifirst = 0
|
||||||
|
|
||||||
|
if (ifirst == 0) then
|
||||||
|
ifirst = 1
|
||||||
|
mo_fitcusp_normalization_before = 0.d0
|
||||||
|
do k=1,nucl_num
|
||||||
|
dr = nucl_fitcusp_radius(k)*1.d-2
|
||||||
|
point(1) = nucl_coord(k,1)
|
||||||
|
point(2) = nucl_coord(k,2)
|
||||||
|
point(3) = nucl_coord(k,3)-dr
|
||||||
|
do l=1,101
|
||||||
|
r = point(3) + dr
|
||||||
|
point(3) = r
|
||||||
|
TOUCH point
|
||||||
|
f = dfour_pi*r*r*dr
|
||||||
|
do i=1,mo_tot_num
|
||||||
|
mo_fitcusp_normalization_before(i) += f*mo_value_p(i)**2
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, mo_fitcusp_normalization_after, (mo_tot_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Renormalization factor of MOs due to cusp fitting
|
||||||
|
END_DOC
|
||||||
|
include 'constants.F'
|
||||||
|
integer :: i,j,k,l
|
||||||
|
double precision :: dr, r, f, t, t2
|
||||||
|
integer, save :: ifirst = 0
|
||||||
|
|
||||||
|
PROVIDE primitives_reduced
|
||||||
|
if (ifirst == 0) then
|
||||||
|
ifirst = 1
|
||||||
|
mo_fitcusp_normalization_after = 0.d0
|
||||||
|
do k=1,nucl_num
|
||||||
|
dr = nucl_fitcusp_radius(k)*1.d-2
|
||||||
|
point(1) = nucl_coord(k,1)
|
||||||
|
point(2) = nucl_coord(k,2)
|
||||||
|
point(3) = nucl_coord(k,3)- dr
|
||||||
|
do l=1,101
|
||||||
|
point(3) = point(3)+ dr
|
||||||
|
TOUCH point nucl_fitcusp_param primitives_reduced mo_coef
|
||||||
|
r = point(3)
|
||||||
|
f = dfour_pi*r*r*dr
|
||||||
|
do i=1,mo_tot_num
|
||||||
|
t = 0.d0
|
||||||
|
do j=1,ao_num
|
||||||
|
if ( (ao_nucl(j) /= k).or.(ao_power(j,4) > 0) ) then
|
||||||
|
t = t + mo_coef(j,i) * ao_value_p(j)
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
t = t + nucl_fitcusp_param(1,i,k) + &
|
||||||
|
r * (nucl_fitcusp_param(2,i,k) + &
|
||||||
|
r * (nucl_fitcusp_param(3,i,k) + &
|
||||||
|
r * nucl_fitcusp_param(4,i,k) ))
|
||||||
|
mo_fitcusp_normalization_after(i) += t*t*f
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ real, mo_cusp_rescale, (mo_tot_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Rescaling coefficient to normalize MOs after applying fitcusp
|
||||||
|
END_DOC
|
||||||
|
integer :: i
|
||||||
|
if (do_nucl_fitcusp) then
|
||||||
|
do i=1,mo_tot_num
|
||||||
|
! mo_cusp_rescale(i) = dsqrt(mo_fitcusp_normalization_before(i) / mo_fitcusp_normalization_after(i))
|
||||||
|
mo_cusp_rescale(i) = 1.d0/dsqrt(1.d0 - mo_fitcusp_normalization_before(i) + mo_fitcusp_normalization_after(i))
|
||||||
|
enddo
|
||||||
|
else
|
||||||
|
mo_cusp_rescale = 1.d0
|
||||||
|
endif
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -125,17 +125,20 @@ BEGIN_PROVIDER [ real, nucl_fitcusp_radius, (nucl_num) ]
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Distance threshold for the fit
|
! Distance threshold for the fit
|
||||||
END_DOC
|
END_DOC
|
||||||
real :: def(nucl_num)
|
real :: def(nucl_num), factor
|
||||||
integer :: k
|
integer :: k
|
||||||
|
real, parameter :: a = 1.74891
|
||||||
|
real, parameter :: b = 0.126057
|
||||||
|
|
||||||
if (.not.do_nucl_fitcusp) then
|
if (.not. do_nucl_fitcusp) then
|
||||||
nucl_fitcusp_radius = 0.d0
|
nucl_fitcusp_radius = 0.d0
|
||||||
return
|
return
|
||||||
endif
|
endif
|
||||||
|
|
||||||
do k=1,nucl_num
|
do k=1,nucl_num
|
||||||
nucl_fitcusp_radius(k) = .5/nucl_charge(k)
|
nucl_fitcusp_radius(k) = nucl_fitcusp_factor/(a*nucl_charge(k)+b)
|
||||||
enddo
|
enddo
|
||||||
call get_nuclei_nucl_fitcusp_radius(nucl_fitcusp_radius)
|
|
||||||
! Avoid dummy atoms
|
! Avoid dummy atoms
|
||||||
do k=1,nucl_num
|
do k=1,nucl_num
|
||||||
if (nucl_charge(k) < 5.d-1) then
|
if (nucl_charge(k) < 5.d-1) then
|
||||||
|
|||||||
@ -250,16 +250,21 @@ BEGIN_PROVIDER [ character*(64), hostname]
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ logical, do_nucl_fitcusp ]
|
BEGIN_PROVIDER [ real, nucl_fitcusp_factor ]
|
||||||
implicit none
|
&BEGIN_PROVIDER [ logical, do_nucl_fitcusp ]
|
||||||
BEGIN_DOC
|
implicit none
|
||||||
! If true, do the fit of the electron-nucleus cusp
|
BEGIN_DOC
|
||||||
END_DOC
|
! The electron-nucleus cusp fitting is done between 0 and r_c,
|
||||||
do_nucl_fitcusp = .True.
|
! where r_c is chosen as nucl_fitcusp_factor * (radius_of_1s AO)
|
||||||
call get_simulation_do_nucl_fitcusp(do_nucl_fitcusp)
|
END_DOC
|
||||||
call linfo(irp_here,'do_nucl_fitcusp',do_nucl_fitcusp)
|
nucl_fitcusp_factor = 0.
|
||||||
|
call get_simulation_nucl_fitcusp_factor(nucl_fitcusp_factor)
|
||||||
|
do_nucl_fitcusp = nucl_fitcusp_factor > 0.
|
||||||
|
call info(irp_here,'nucl_fitcusp_factor',nucl_fitcusp_factor)
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, vmc_algo ]
|
BEGIN_PROVIDER [ integer, vmc_algo ]
|
||||||
implicit none
|
implicit none
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user