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Accelerated norm function
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1aeb890aa9
commit
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@ -6,7 +6,8 @@ type t = {
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center : Coordinate.t;
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center : Coordinate.t;
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totAngMom : Angular_momentum.t;
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totAngMom : Angular_momentum.t;
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size : int;
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size : int;
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norm_coef : (int array -> float) array;
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norm_coef : float array;
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norm_coef_scale : float Zmap.t;
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indice : int;
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indice : int;
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powers : Zkey.t array;
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powers : Zkey.t array;
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}
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}
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@ -17,6 +18,7 @@ let coef a i = a.coef.(i)
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let center a = a.center
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let center a = a.center
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let totAngMom a = a.totAngMom
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let totAngMom a = a.totAngMom
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let norm_coef a i = a.norm_coef.(i)
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let norm_coef a i = a.norm_coef.(i)
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let norm_coef_scale a = a.norm_coef_scale
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let indice a = a.indice
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let indice a = a.indice
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let powers a = a.powers
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let powers a = a.powers
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@ -71,10 +73,20 @@ let compute_norm_coef expo totAngMom =
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let create ~indice ~expo ~coef ~center ~totAngMom =
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let create ~indice ~expo ~coef ~center ~totAngMom =
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assert (Array.length expo = Array.length coef);
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assert (Array.length expo = Array.length coef);
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assert (Array.length expo > 0);
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assert (Array.length expo > 0);
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let norm_coef =
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let norm_coef_func =
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compute_norm_coef expo totAngMom
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compute_norm_coef expo totAngMom
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in
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in
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let powers =
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Angular_momentum.zkey_array (Angular_momentum.Singlet totAngMom)
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in
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let norm_coef =
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Array.map (fun f -> f [| Angular_momentum.to_int totAngMom ; 0 ; 0 |]) norm_coef_func
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in
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let norm_coef_scale =
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Zmap.create 13
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in
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Array.iter (fun a -> Zmap.add norm_coef_scale a ((norm_coef_func.(0) (Zkey.to_int_array ~kind:Zkey.Kind_3 a)) /. norm_coef.(0))) powers;
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{ indice ; expo ; coef ; center ; totAngMom ; size=Array.length expo ; norm_coef ;
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{ indice ; expo ; coef ; center ; totAngMom ; size=Array.length expo ; norm_coef ;
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powers = Angular_momentum.zkey_array (Angular_momentum.Singlet totAngMom) }
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norm_coef_scale ; powers }
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@ -7,7 +7,7 @@ type t = {
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center_a : Coordinate.t;
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center_a : Coordinate.t;
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center : Coordinate.t;
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center : Coordinate.t;
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norm_sq : float;
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norm_sq : float;
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norm : float;
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norm_coef: float;
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coef : float;
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coef : float;
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norm_fun : int array -> int array -> float;
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norm_fun : int array -> int array -> float;
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i : int;
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i : int;
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@ -31,28 +31,39 @@ let create_array ?cutoff p_a p_b =
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let norm_sq =
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let norm_sq =
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Coordinate.dot center_ab center_ab
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Coordinate.dot center_ab center_ab
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in
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in
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let norm_coef_scale_a =
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Contracted_shell.norm_coef_scale p_a
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and norm_coef_scale_b =
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Contracted_shell.norm_coef_scale p_b
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in
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let norm_fun a b =
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let k1, k2 =
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Zkey.of_int_array a ~kind:Kind_3,
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Zkey.of_int_array b ~kind:Kind_3
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in
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let v1 =
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Zmap.find norm_coef_scale_a k1
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and v2 =
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Zmap.find norm_coef_scale_b k2
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in v1 *. v2
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in
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Array.init (Contracted_shell.size p_a) (fun i ->
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Array.init (Contracted_shell.size p_a) (fun i ->
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let p_a_expo_center = Coordinate.(
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let p_a_expo_center = Coordinate.(
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Contracted_shell.expo p_a i |. Contracted_shell.center p_a )
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Contracted_shell.expo p_a i |. Contracted_shell.center p_a )
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in
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in
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let f1 =
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let norm_coef_a =
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Contracted_shell.norm_coef p_a i
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Contracted_shell.norm_coef p_a i
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in
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in
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Array.init (Contracted_shell.size p_b) (fun j ->
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Array.init (Contracted_shell.size p_b) (fun j ->
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try
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try
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let f2 =
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let norm_coef_b =
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Contracted_shell.norm_coef p_b j
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Contracted_shell.norm_coef p_b j
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in
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in
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let norm_fun a b =
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let norm_coef =
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f1 a *. f2 b
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norm_coef_a *. norm_coef_b
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in
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in
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let norm =
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if (norm_coef < cutoff) then
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norm_fun
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[| Angular_momentum.to_int @@ Contracted_shell.totAngMom p_a ; 0 ; 0 |]
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[| Angular_momentum.to_int @@ Contracted_shell.totAngMom p_b ; 0 ; 0 |]
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in
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if (norm < cutoff) then
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raise Null_contribution;
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raise Null_contribution;
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let p_b_expo_center = Coordinate.(
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let p_b_expo_center = Coordinate.(
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Contracted_shell.expo p_b j |. Contracted_shell.center p_b )
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Contracted_shell.expo p_b j |. Contracted_shell.center p_b )
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@ -70,19 +81,15 @@ let create_array ?cutoff p_a p_b =
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let g =
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let g =
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(pi *. expo_inv)**(1.5) *. exp(-. argexpo)
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(pi *. expo_inv)**(1.5) *. exp(-. argexpo)
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in
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in
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let norm_inv = 1./.norm in
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let norm_fun a b =
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norm_inv *. norm_fun a b
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in
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let coef =
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let coef =
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norm *. Contracted_shell.(coef p_a i *. coef p_b j) *. g
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norm_coef *. Contracted_shell.(coef p_a i *. coef p_b j) *. g
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in
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in
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if (abs_float coef < cutoff) then
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if (abs_float coef < cutoff) then
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raise Null_contribution;
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raise Null_contribution;
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let center_a =
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let center_a =
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Coordinate.(center |- Contracted_shell.center p_a)
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Coordinate.(center |- Contracted_shell.center p_a)
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in
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in
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Some { i ; j ; shell_a=p_a ; shell_b=p_b ; norm_fun ; norm ; coef ; expo ; expo_inv ; center ; center_a ; center_ab ; norm_sq }
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Some { i ; j ; shell_a=p_a ; shell_b=p_b ; norm_coef ; norm_fun ; coef ; expo ; expo_inv ; center ; center_a ; center_ab ; norm_sq }
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with
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with
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| Null_contribution -> None
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| Null_contribution -> None
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)
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)
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@ -1,6 +1,7 @@
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open Util
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open Util
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let cutoff2 = cutoff *. cutoff
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let cutoff2 = cutoff *. cutoff
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let debug = false
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exception NullQuartet
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exception NullQuartet
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@ -22,25 +23,42 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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let maxm = totAngMom_a + totAngMom_b + totAngMom_c + totAngMom_d in
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let maxm = totAngMom_a + totAngMom_b + totAngMom_c + totAngMom_d in
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let empty = Array.make (maxm+1) 0.
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let empty = Array.make (maxm+1) 0.
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in
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in
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if debug then begin
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Printf.printf "\n---- %d %d %d %d ----\n" totAngMom_a totAngMom_b totAngMom_c totAngMom_d;
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Printf.printf "%d %d %d\n" angMom_a.(0) angMom_a.(1) angMom_a.(2) ;
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Printf.printf "%d %d %d\n" angMom_b.(0) angMom_b.(1) angMom_b.(2) ;
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Printf.printf "%d %d %d\n" angMom_c.(0) angMom_c.(1) angMom_c.(2) ;
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Printf.printf "%d %d %d\n" angMom_d.(0) angMom_d.(1) angMom_d.(2) ;
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Printf.printf "%f %f %f %f\n%f %f %f\n%f %f %f\n%f %f %f\n" expo_b expo_d
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end
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expo_inv_p expo_inv_q
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(Coordinate.coord center_ab 0) (Coordinate.coord center_ab 1) (Coordinate.coord center_ab 2)
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(Coordinate.coord center_cd 0) (Coordinate.coord center_cd 1) (Coordinate.coord center_cd 2)
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(Coordinate.coord center_pq 0) (Coordinate.coord center_pq 1) (Coordinate.coord center_pq 2);
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(** Vertical recurrence relations *)
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(** Vertical recurrence relations *)
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let rec vrr0 angMom_a = function
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let rec vrr0 angMom_a totAngMom_a =
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if debug then
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Printf.printf "vrr0: %d : %d %d %d\n" totAngMom_a angMom_a.(0) angMom_a.(1) angMom_a.(2);
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match totAngMom_a with
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| 0 -> zero_m_array
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| 0 -> zero_m_array
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| totAngMom_a ->
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| _ ->
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let maxsze = maxm+1 in
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let key = Zkey.of_int_tuple (Zkey.Three
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let key = Zkey.of_int_tuple (Zkey.Three
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(angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1) )
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(angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1) )
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in
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in
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let (found, result) =
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try Zmap.find map key with
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try (true, Zmap.find map key) with
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| Not_found ->
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| Not_found -> (false,
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let result =
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let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
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let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
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and amm = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
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and amm = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
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and xyz =
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in
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let xyz =
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match angMom_a with
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match angMom_a with
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| [|0;0;_|] -> 2
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| [|_;0;0|] -> 0
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| [|0;_;_|] -> 1
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| [|_;_;0|] -> 1
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| _ -> 0
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| _ -> 2
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in
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in
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am.(xyz) <- am.(xyz) - 1;
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am.(xyz) <- am.(xyz) - 1;
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amm.(xyz) <- amm.(xyz) - 2;
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amm.(xyz) <- amm.(xyz) - 2;
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@ -52,48 +70,50 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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and f2 = expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz)
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and f2 = expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz)
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in
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in
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if amm.(xyz) < 0 then
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if amm.(xyz) < 0 then
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Array.init (maxm+1) (fun m ->
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Array.init (maxsze) (fun m ->
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if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
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if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
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else
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else
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let f3 = (float_of_int am.(xyz)) *. expo_inv_p *. 0.5 in
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let f3 = (float_of_int am.(xyz)) *. expo_inv_p *. 0.5 in
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let v3 =
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let v3 =
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vrr0 amm (totAngMom_a-2)
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vrr0 amm (totAngMom_a-2)
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in
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in
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Array.init (maxm+1) (fun m ->
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Array.init (maxsze) (fun m ->
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(if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
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(if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
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+. f3 *. (v3.(m) +. if m = maxm then 0. else
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+. f3 *. (v3.(m) +. if m = maxm then 0. else
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expo_inv_p *. v3.(m+1))
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expo_inv_p *. v3.(m+1))
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)
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)
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)
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in Zmap.add map key result;
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in
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if not found then
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Zmap.add map key result;
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result
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result
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and vrr angMom_a angMom_c totAngMom_a totAngMom_c =
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and vrr angMom_a angMom_c totAngMom_a totAngMom_c =
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if debug then
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Printf.printf "vrr : %d %d : %d %d %d %d %d %d\n" totAngMom_a totAngMom_c angMom_a.(0) angMom_a.(1) angMom_a.(2) angMom_c.(0) angMom_c.(1) angMom_c.(2);
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match (totAngMom_a, totAngMom_c) with
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match (totAngMom_a, totAngMom_c) with
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| (0,0) -> zero_m_array
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| (0,0) -> zero_m_array
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| (_,0) -> vrr0 angMom_a totAngMom_a
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| (_,0) -> vrr0 angMom_a totAngMom_a
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| (_,_) ->
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| (_,_) ->
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let maxsze = maxm+1 in
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let key = Zkey.of_int_tuple (Zkey.Six
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let key = Zkey.of_int_tuple (Zkey.Six
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((angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1),
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((angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1),
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(angMom_c.(0)+1, angMom_c.(1)+1, angMom_c.(2)+1)) )
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(angMom_c.(0)+1, angMom_c.(1)+1, angMom_c.(2)+1)) )
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in
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in
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let (found, result) =
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try Zmap.find map key with
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try (true, Zmap.find map key) with
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| Not_found ->
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| Not_found -> (false,
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let result =
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let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
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let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
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and cm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
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and cm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
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and cmm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
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and cmm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
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and xyz =
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and xyz =
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match angMom_c with
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match angMom_c with
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| [|0;0;_|] -> 2
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| [|_;0;0|] -> 0
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| [|0;_;_|] -> 1
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| [|_;_;0|] -> 1
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| _ -> 0
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| _ -> 2
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in
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in
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am.(xyz) <- am.(xyz) - 1;
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am.(xyz) <- am.(xyz) - 1;
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cm.(xyz) <- cm.(xyz) - 1;
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cm.(xyz) <- cm.(xyz) - 1;
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@ -110,7 +130,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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let v1 =
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let v1 =
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vrr angMom_a cm totAngMom_a (totAngMom_c-1)
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vrr angMom_a cm totAngMom_a (totAngMom_c-1)
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in
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in
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Array.init (maxm+1) (fun m ->
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Array.init (maxsze) (fun m ->
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f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) )
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f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) )
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in
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in
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let result =
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let result =
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@ -118,11 +138,11 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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let f3 =
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let f3 =
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(float_of_int cm.(xyz)) *. expo_inv_q *. 0.5
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(float_of_int cm.(xyz)) *. expo_inv_q *. 0.5
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in
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in
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if (abs_float f3 < cutoff) && (abs_float (f3 *. abs_float expo_inv_q) < cutoff) then result else
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if (abs_float f3 < cutoff) && (abs_float (f3 *. expo_inv_q) < cutoff) then result else
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let v3 =
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let v3 =
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vrr angMom_a cmm totAngMom_a (totAngMom_c-2)
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vrr angMom_a cmm totAngMom_a (totAngMom_c-2)
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in
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in
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Array.init (maxm+1) (fun m -> result.(m) +.
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Array.init (maxsze) (fun m -> result.(m) +.
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f3 *. (v3.(m) +. (if m=maxm then 0. else expo_inv_q *. v3.(m+1)) ))
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f3 *. (v3.(m) +. (if m=maxm then 0. else expo_inv_q *. v3.(m+1)) ))
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in
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in
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let result =
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let result =
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@ -134,26 +154,28 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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let v5 =
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let v5 =
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vrr am cm (totAngMom_a-1) (totAngMom_c-1)
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vrr am cm (totAngMom_a-1) (totAngMom_c-1)
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in
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in
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Array.init (maxm+1) (fun m ->
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Array.init (maxsze) (fun m ->
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result.(m) -. (if m = maxm then 0. else f5 *. v5.(m+1)))
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result.(m) -. (if m = maxm then 0. else f5 *. v5.(m+1)))
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in
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in
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result
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result
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)
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in Zmap.add map key result;
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in
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if not found then
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||||||
Zmap.add map key result;
|
|
||||||
result
|
result
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
(** Horizontal recurrence relations *)
|
(** Horizontal recurrence relations *)
|
||||||
and hrr0 angMom_a angMom_b angMom_c
|
and hrr0 angMom_a angMom_b angMom_c
|
||||||
totAngMom_a totAngMom_b totAngMom_c =
|
totAngMom_a totAngMom_b totAngMom_c =
|
||||||
|
|
||||||
|
if debug then
|
||||||
|
Printf.printf "hrr0: %d %d %d : %d %d %d %d %d %d %d %d %d\n" totAngMom_a totAngMom_b totAngMom_c angMom_a.(0) angMom_a.(1) angMom_a.(2) angMom_b.(0) angMom_b.(1) angMom_b.(2) angMom_c.(0) angMom_c.(1) angMom_c.(2);
|
||||||
|
|
||||||
match totAngMom_b with
|
match totAngMom_b with
|
||||||
| 0 -> (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0)
|
| 0 -> (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0)
|
||||||
| 1 -> let xyz = if angMom_b.(0) = 1 then 0 else if angMom_b.(1) = 1 then 1 else 2 in
|
| 1 ->
|
||||||
|
let xyz = if angMom_b.(0) = 1 then 0 else if angMom_b.(1) = 1 then 1 else 2 in
|
||||||
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in
|
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in
|
||||||
ap.(xyz) <- ap.(xyz) + 1;
|
ap.(xyz) <- ap.(xyz) + 1;
|
||||||
let v1 =
|
let v1 =
|
||||||
@ -168,13 +190,14 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||||||
in
|
in
|
||||||
v1.(0) +. f2 *. v2.(0)
|
v1.(0) +. f2 *. v2.(0)
|
||||||
| _ ->
|
| _ ->
|
||||||
|
|
||||||
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
|
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
|
||||||
and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
|
and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
|
||||||
and xyz =
|
and xyz =
|
||||||
match angMom_b with
|
match angMom_b with
|
||||||
| [|0;0;_|] -> 2
|
| [|_;0;0|] -> 0
|
||||||
| [|0;_;_|] -> 1
|
| [|_;_;0|] -> 1
|
||||||
| _ -> 0
|
| _ -> 2
|
||||||
in
|
in
|
||||||
ap.(xyz) <- ap.(xyz) + 1;
|
ap.(xyz) <- ap.(xyz) + 1;
|
||||||
bm.(xyz) <- bm.(xyz) - 1;
|
bm.(xyz) <- bm.(xyz) - 1;
|
||||||
@ -194,6 +217,9 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||||||
and hrr angMom_a angMom_b angMom_c angMom_d
|
and hrr angMom_a angMom_b angMom_c angMom_d
|
||||||
totAngMom_a totAngMom_b totAngMom_c totAngMom_d =
|
totAngMom_a totAngMom_b totAngMom_c totAngMom_d =
|
||||||
|
|
||||||
|
if debug then
|
||||||
|
Printf.printf "hrr : %d %d %d %d : %d %d %d %d %d %d %d %d %d %d %d %d\n" totAngMom_a totAngMom_b totAngMom_c totAngMom_d angMom_a.(0) angMom_a.(1) angMom_a.(2) angMom_b.(0) angMom_b.(1) angMom_b.(2) angMom_c.(0) angMom_c.(1) angMom_c.(2) angMom_d.(0) angMom_d.(1) angMom_d.(2);
|
||||||
|
|
||||||
match (totAngMom_b, totAngMom_d) with
|
match (totAngMom_b, totAngMom_d) with
|
||||||
| (0,0) -> (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0)
|
| (0,0) -> (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0)
|
||||||
| (_,0) -> hrr0 angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
|
| (_,0) -> hrr0 angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
|
||||||
@ -202,9 +228,9 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||||||
and dm = [| angMom_d.(0) ; angMom_d.(1) ; angMom_d.(2) |]
|
and dm = [| angMom_d.(0) ; angMom_d.(1) ; angMom_d.(2) |]
|
||||||
and xyz =
|
and xyz =
|
||||||
match angMom_d with
|
match angMom_d with
|
||||||
| [|0;0;_|] -> 2
|
| [|_;0;0|] -> 0
|
||||||
| [|0;_;_|] -> 1
|
| [|_;_;0|] -> 1
|
||||||
| _ -> 0
|
| _ -> 2
|
||||||
in
|
in
|
||||||
cp.(xyz) <- cp.(xyz) + 1;
|
cp.(xyz) <- cp.(xyz) + 1;
|
||||||
dm.(xyz) <- dm.(xyz) - 1;
|
dm.(xyz) <- dm.(xyz) - 1;
|
||||||
@ -217,9 +243,9 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||||||
hrr angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b totAngMom_c (totAngMom_d-1)
|
hrr angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b totAngMom_c (totAngMom_d-1)
|
||||||
in
|
in
|
||||||
h1 +. f2 *. h2
|
h1 +. f2 *. h2
|
||||||
|
|
||||||
in
|
in
|
||||||
hrr angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b
|
hrr angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b totAngMom_c totAngMom_d
|
||||||
totAngMom_c totAngMom_d
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -288,7 +314,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
|||||||
let d = shell_q.(cd).Shell_pair.j in
|
let d = shell_q.(cd).Shell_pair.j in
|
||||||
let map = Zmap.create (Array.length class_indices) in
|
let map = Zmap.create (Array.length class_indices) in
|
||||||
(* Compute the integral class from the primitive shell quartet *)
|
(* Compute the integral class from the primitive shell quartet *)
|
||||||
Array.iteri (fun i key ->
|
class_indices
|
||||||
|
|> Array.iteri (fun i key ->
|
||||||
let a = Zkey.to_int_array Zkey.Kind_12 key in
|
let a = Zkey.to_int_array Zkey.Kind_12 key in
|
||||||
let (angMomA,angMomB,angMomC,angMomD) =
|
let (angMomA,angMomB,angMomC,angMomD) =
|
||||||
( [| a.(0) ; a.(1) ; a.(2) |],
|
( [| a.(0) ; a.(1) ; a.(2) |],
|
||||||
@ -343,7 +370,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
|||||||
in
|
in
|
||||||
contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
|
contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
|
||||||
with NullQuartet -> ()
|
with NullQuartet -> ()
|
||||||
) class_indices
|
)
|
||||||
end
|
end
|
||||||
with NullQuartet -> ()
|
with NullQuartet -> ()
|
||||||
done
|
done
|
||||||
|
2
Makefile
2
Makefile
@ -42,4 +42,4 @@ clean:
|
|||||||
rm -rf _build $(ALL_EXE) $(ALL_TESTS) *.native *.byte
|
rm -rf _build $(ALL_EXE) $(ALL_TESTS) *.native *.byte
|
||||||
|
|
||||||
debug: run_integrals.native
|
debug: run_integrals.native
|
||||||
time ./run_integrals -c h2o.xyz -b ~/quantum_package/data/basis/cc-pvtz -o /dev/shm/out ; sleep 2 ; diff /dev/shm/out.eri REF | head -50
|
./debug.sh
|
||||||
|
Loading…
Reference in New Issue
Block a user