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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00

Fixed Pseudo and dummy atoms

This commit is contained in:
Anthony Scemama 2016-11-29 16:43:36 +01:00
parent 5e1b077576
commit 2dcb4eba0d
2 changed files with 135 additions and 125 deletions

View File

@ -124,23 +124,27 @@ let to_string t =
let find in_channel element =
In_channel.seek in_channel 0L;
let element_read, old_pos =
ref Element.X,
let loop, element_read, old_pos =
ref true,
ref None,
ref (In_channel.pos in_channel)
in
while !element_read <> element
while !loop
do
let buffer =
old_pos := In_channel.pos in_channel;
match In_channel.input_line in_channel with
| Some line -> String.split ~on:' ' line
|> List.hd_exn
| None -> ""
in
try
element_read := Element.of_string buffer
let buffer =
old_pos := In_channel.pos in_channel;
match In_channel.input_line in_channel with
| Some line -> String.split ~on:' ' line
|> List.hd_exn
| None -> raise End_of_file
in
element_read := Some (Element.of_string buffer);
loop := !element_read <> (Some element)
with
| Element.ElementError _ -> ()
| End_of_file -> loop := false
done ;
In_channel.seek in_channel !old_pos;
!element_read
@ -148,124 +152,126 @@ let find in_channel element =
(** Read the Pseudopotential in GAMESS format *)
let read_element in_channel element =
ignore (find in_channel element);
let rec read result =
match In_channel.input_line in_channel with
| None -> result
| Some line ->
if (String.strip line = "") then
result
else
read (line::result)
in
let data =
read []
|> List.rev
in
let debug_data =
String.concat ~sep:"\n" data
in
let decode_first_line = function
| first_line :: rest ->
match find in_channel element with
| Some e when e = element ->
begin
let first_line_split =
String.split first_line ~on:' '
|> List.filter ~f:(fun x -> (String.strip x) <> "")
let rec read result =
match In_channel.input_line in_channel with
| None -> result
| Some line ->
if (String.strip line = "") then
result
else
read (line::result)
in
match first_line_split with
| e :: "GEN" :: n :: p ->
{ element = Element.of_string e ;
n_elec = Int.of_string n |> Positive_int.of_int ;
local = [] ;
non_local = []
}, rest
| _ -> failwith (
Printf.sprintf "Unable to read Pseudopotential : \n%s\n"
debug_data )
end
| _ -> failwith ("Error reading pseudopotential\n"^debug_data)
in
let rec loop create_primitive accu = function
| (0,rest) -> List.rev accu, rest
| (n,line::rest) ->
begin
match
String.split line ~on:' '
|> List.filter ~f:(fun x -> String.strip x <> "")
with
| c :: i :: e :: [] ->
let i =
Int.of_string i
in
let elem =
( create_primitive
(Float.of_string e |> AO_expo.of_float)
(i-2 |> R_power.of_int),
Float.of_string c |> AO_coef.of_float
)
in
loop create_primitive (elem::accu) (n-1, rest)
let data =
read []
|> List.rev
in
let debug_data =
String.concat ~sep:"\n" data
in
let decode_first_line = function
| first_line :: rest ->
begin
let first_line_split =
String.split first_line ~on:' '
|> List.filter ~f:(fun x -> (String.strip x) <> "")
in
match first_line_split with
| e :: "GEN" :: n :: p ->
{ element = Element.of_string e ;
n_elec = Int.of_string n |> Positive_int.of_int ;
local = [] ;
non_local = []
}, rest
| _ -> failwith (
Printf.sprintf "Unable to read Pseudopotential : \n%s\n"
debug_data )
end
| _ -> failwith ("Error reading pseudopotential\n"^debug_data)
end
| _ -> failwith ("Error reading pseudopotential\n"^debug_data)
in
in
let decode_local (pseudo,data) =
let decode_local_n n rest =
let result, rest =
loop Primitive_local.of_expo_r_power [] (Positive_int.to_int n,rest)
let rec loop create_primitive accu = function
| (0,rest) -> List.rev accu, rest
| (n,line::rest) ->
begin
match
String.split line ~on:' '
|> List.filter ~f:(fun x -> String.strip x <> "")
with
| c :: i :: e :: [] ->
let i =
Int.of_string i
in
let elem =
( create_primitive
(Float.of_string e |> AO_expo.of_float)
(i-2 |> R_power.of_int),
Float.of_string c |> AO_coef.of_float
)
in
loop create_primitive (elem::accu) (n-1, rest)
| _ -> failwith ("Error reading pseudopotential\n"^debug_data)
end
| _ -> failwith ("Error reading pseudopotential\n"^debug_data)
in
{ pseudo with local = result }, rest
in
match data with
| n :: rest ->
let n =
String.strip n
|> Int.of_string
|> Positive_int.of_int
let decode_local (pseudo,data) =
let decode_local_n n rest =
let result, rest =
loop Primitive_local.of_expo_r_power [] (Positive_int.to_int n,rest)
in
{ pseudo with local = result }, rest
in
decode_local_n n rest
| _ -> failwith ("Unable to read (non-)local pseudopotential\n"^debug_data)
in
let decode_non_local (pseudo,data) =
let decode_non_local_n proj n (pseudo,data) =
let result, rest =
loop (Primitive_non_local.of_proj_expo_r_power proj)
[] (Positive_int.to_int n, data)
match data with
| n :: rest ->
let n =
String.strip n
|> Int.of_string
|> Positive_int.of_int
in
decode_local_n n rest
| _ -> failwith ("Unable to read (non-)local pseudopotential\n"^debug_data)
in
{ pseudo with non_local = pseudo.non_local @ result }, rest
in
let rec new_proj (pseudo,data) proj =
match data with
| n :: rest ->
let n =
String.strip n
|> Int.of_string
|> Positive_int.of_int
in
let result =
decode_non_local_n proj n (pseudo,rest)
and proj_next =
(Positive_int.to_int proj)+1
|> Positive_int.of_int
in
new_proj result proj_next
| _ -> pseudo
in
new_proj (pseudo,data) (Positive_int.of_int 0)
in
decode_first_line data
|> decode_local
|> decode_non_local
let decode_non_local (pseudo,data) =
let decode_non_local_n proj n (pseudo,data) =
let result, rest =
loop (Primitive_non_local.of_proj_expo_r_power proj)
[] (Positive_int.to_int n, data)
in
{ pseudo with non_local = pseudo.non_local @ result }, rest
in
let rec new_proj (pseudo,data) proj =
match data with
| n :: rest ->
let n =
String.strip n
|> Int.of_string
|> Positive_int.of_int
in
let result =
decode_non_local_n proj n (pseudo,rest)
and proj_next =
(Positive_int.to_int proj)+1
|> Positive_int.of_int
in
new_proj result proj_next
| _ -> pseudo
in
new_proj (pseudo,data) (Positive_int.of_int 0)
in
decode_first_line data
|> decode_local
|> decode_non_local
end
| _ -> empty element
include To_md5

View File

@ -1,7 +1,7 @@
program e_curve
use bitmasks
implicit none
integer :: i,j,k, nab, m, l
integer :: i,j,k, kk, nab, m, l
double precision :: norm, E, hij, num, ci, cj
integer, allocatable :: iorder(:)
double precision , allocatable :: norm_sort(:)
@ -60,7 +60,7 @@ program e_curve
num = 0.d0
norm = 0.d0
m = 0
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,l,det_i,det_j,ci,cj,hij) REDUCTION(+:norm,m,num)
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,kk,l,det_i,det_j,ci,cj,hij) REDUCTION(+:norm,m,num)
allocate( det_i(N_int,2), det_j(N_int,2))
!$OMP DO SCHEDULE(guided)
do k=1,n_det
@ -68,15 +68,19 @@ program e_curve
cycle
endif
ci = psi_bilinear_matrix_values(k,1)
det_i(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_rows(k))
det_i(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_columns(k))
do kk=1,N_int
det_i(kk,1) = psi_det_alpha_unique(kk,psi_bilinear_matrix_rows(k))
det_i(kk,2) = psi_det_beta_unique(kk,psi_bilinear_matrix_columns(k))
enddo
do l=1,n_det
if (psi_bilinear_matrix_values(l,1) == 0.d0) then
cycle
endif
cj = psi_bilinear_matrix_values(l,1)
det_j(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_rows(l))
det_j(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_columns(l))
do kk=1,N_int
det_j(kk,1) = psi_det_alpha_unique(kk,psi_bilinear_matrix_rows(l))
det_j(kk,2) = psi_det_beta_unique(kk,psi_bilinear_matrix_columns(l))
enddo
call i_h_j(det_i, det_j, N_int, hij)
num = num + ci*cj*hij
enddo