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Merge pull request #16 from scemama/develop

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garniron 2016-07-29 10:50:02 +02:00 committed by GitHub
commit b3df66cd89
7 changed files with 78 additions and 77 deletions
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89
ocaml/Message.ml
View File

@ -288,13 +288,14 @@ module Psi : sig
n_det_selectors : Strictly_positive_int.t option;
psi_det : string ;
psi_coef : string ;
energy : string;
}
val create : n_state:Strictly_positive_int.t
-> n_det:Strictly_positive_int.t
-> psi_det_size:Strictly_positive_int.t
-> n_det_generators:Strictly_positive_int.t option
-> n_det_selectors:Strictly_positive_int.t option
-> psi_det:string -> psi_coef:string -> t
-> psi_det:string -> psi_coef:string -> energy:string -> t
end = struct
type t =
{
@ -305,14 +306,16 @@ end = struct
n_det_selectors : Strictly_positive_int.t option;
psi_det : string ;
psi_coef : string ;
energy : string ;
}
let create ~n_state ~n_det ~psi_det_size
~n_det_generators ~n_det_selectors ~psi_det ~psi_coef =
~n_det_generators ~n_det_selectors ~psi_det ~psi_coef
~energy =
assert (Strictly_positive_int.to_int n_det <=
Strictly_positive_int.to_int psi_det_size );
{ n_state; n_det ; psi_det_size ;
n_det_generators ; n_det_selectors ;
psi_det ; psi_coef }
psi_det ; psi_coef ; energy }
end
(** GetPsiReply_msg : Reply to the GetPsi message *)
@ -329,19 +332,6 @@ end = struct
psi : Psi.t }
let create ~client_id ~psi =
{ client_id ; psi }
let to_string_list x =
let g, s =
match x.psi.Psi.n_det_generators, x.psi.Psi.n_det_selectors with
| Some g, Some s -> Strictly_positive_int.to_int g, Strictly_positive_int.to_int s
| _ -> -1, -1
in
[ Printf.sprintf "get_psi_reply %d %d %d %d %d %d"
(Id.Client.to_int x.client_id)
(Strictly_positive_int.to_int x.psi.Psi.n_state)
(Strictly_positive_int.to_int x.psi.Psi.n_det)
(Strictly_positive_int.to_int x.psi.Psi.psi_det_size)
g s ;
x.psi.Psi.psi_det ; x.psi.Psi.psi_coef ]
let to_string x =
let g, s =
match x.psi.Psi.n_det_generators, x.psi.Psi.n_det_selectors with
@ -354,6 +344,9 @@ end = struct
(Strictly_positive_int.to_int x.psi.Psi.n_det)
(Strictly_positive_int.to_int x.psi.Psi.psi_det_size)
g s
let to_string_list x =
[ to_string x ;
x.psi.Psi.psi_det ; x.psi.Psi.psi_coef ; x.psi.Psi.energy ]
end
@ -375,7 +368,8 @@ module PutPsi_msg : sig
psi_det:string option ->
psi_coef:string option ->
n_det_generators: string option ->
n_det_selectors:string option -> t
n_det_selectors:string option ->
energy:string option -> t
val to_string_list : t -> string list
val to_string : t -> string
end = struct
@ -388,7 +382,7 @@ end = struct
n_det_selectors : Strictly_positive_int.t option;
psi : Psi.t option }
let create ~client_id ~n_state ~n_det ~psi_det_size ~psi_det ~psi_coef
~n_det_generators ~n_det_selectors =
~n_det_generators ~n_det_selectors ~energy =
let n_state, n_det, psi_det_size =
Int.of_string n_state
|> Strictly_positive_int.of_int ,
@ -407,45 +401,19 @@ end = struct
| _ -> None, None
in
let psi =
match (psi_det, psi_coef) with
| (Some psi_det, Some psi_coef) ->
match (psi_det, psi_coef, energy) with
| (Some psi_det, Some psi_coef, Some energy) ->
Some (Psi.create ~n_state ~n_det ~psi_det_size ~psi_det
~psi_coef ~n_det_generators ~n_det_selectors)
~psi_coef ~n_det_generators ~n_det_selectors ~energy)
| _ -> None
in
{ client_id = Id.Client.of_string client_id ;
n_state ; n_det ; psi_det_size ; n_det_generators ;
n_det_selectors ; psi }
let to_string_list x =
match x.n_det_generators, x.n_det_selectors, x.psi with
| Some g, Some s, Some psi ->
[ Printf.sprintf "put_psi %d %d %d %d %d %d"
(Id.Client.to_int x.client_id)
(Strictly_positive_int.to_int x.n_state)
(Strictly_positive_int.to_int x.n_det)
(Strictly_positive_int.to_int x.psi_det_size)
(Strictly_positive_int.to_int g)
(Strictly_positive_int.to_int s) ;
psi.Psi.psi_det ; psi.Psi.psi_coef ]
| Some g, Some s, None ->
[ Printf.sprintf "put_psi %d %d %d %d %d %d"
(Id.Client.to_int x.client_id)
(Strictly_positive_int.to_int x.n_state)
(Strictly_positive_int.to_int x.n_det)
(Strictly_positive_int.to_int x.psi_det_size)
(Strictly_positive_int.to_int g)
(Strictly_positive_int.to_int s) ;
"None" ; "None" ]
| _ ->
[ Printf.sprintf "put_psi %d %d %d %d -1 -1"
(Id.Client.to_int x.client_id)
(Strictly_positive_int.to_int x.n_state)
(Strictly_positive_int.to_int x.n_det)
(Strictly_positive_int.to_int x.psi_det_size) ;
"None" ; "None" ]
let to_string x =
match x.n_det_generators, x.n_det_selectors, x.psi with
| Some g, Some s, Some psi ->
match x.n_det_generators, x.n_det_selectors with
| Some g, Some s ->
Printf.sprintf "put_psi %d %d %d %d %d %d"
(Id.Client.to_int x.client_id)
(Strictly_positive_int.to_int x.n_state)
@ -453,21 +421,20 @@ end = struct
(Strictly_positive_int.to_int x.psi_det_size)
(Strictly_positive_int.to_int g)
(Strictly_positive_int.to_int s)
| Some g, Some s, None ->
Printf.sprintf "put_psi %d %d %d %d %d %d"
(Id.Client.to_int x.client_id)
(Strictly_positive_int.to_int x.n_state)
(Strictly_positive_int.to_int x.n_det)
(Strictly_positive_int.to_int x.psi_det_size)
(Strictly_positive_int.to_int g)
(Strictly_positive_int.to_int s)
| _, _, _ ->
| _, _ ->
Printf.sprintf "put_psi %d %d %d %d %d %d"
(Id.Client.to_int x.client_id)
(Strictly_positive_int.to_int x.n_state)
(Strictly_positive_int.to_int x.n_det)
(Strictly_positive_int.to_int x.psi_det_size)
(-1) (-1)
let to_string_list x =
match x.psi with
| Some psi ->
[ to_string x ; psi.Psi.psi_det ; psi.Psi.psi_coef ; psi.Psi.energy ]
| None ->
[ to_string x ; "None" ; "None" ; "None" ]
end
(** PutPsiReply_msg : Reply to the PutPsi message *)
@ -606,10 +573,10 @@ let of_string s =
| "put_psi" :: client_id :: n_state :: n_det :: psi_det_size :: n_det_generators :: n_det_selectors :: [] ->
PutPsi (PutPsi_msg.create ~client_id ~n_state ~n_det ~psi_det_size
~n_det_generators:(Some n_det_generators) ~n_det_selectors:(Some n_det_selectors)
~psi_det:None ~psi_coef:None )
~psi_det:None ~psi_coef:None ~energy:None )
| "put_psi" :: client_id :: n_state :: n_det :: psi_det_size :: [] ->
PutPsi (PutPsi_msg.create ~client_id ~n_state ~n_det ~psi_det_size ~n_det_generators:None
~n_det_selectors:None ~psi_det:None ~psi_coef:None )
~n_det_selectors:None ~psi_det:None ~psi_coef:None ~energy:None)
| "ok" :: [] ->
Ok (Ok_msg.create ())
| "error" :: rest ->

5
ocaml/TaskServer.ml
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@ -483,9 +483,9 @@ let put_psi msg rest_of_msg program_state rep_socket =
| Some x -> x
| None ->
begin
let psi_det, psi_coef =
let psi_det, psi_coef, energy =
match rest_of_msg with
| [ x ; y ] -> x, y
| [ x ; y ; e ] -> x, y, e
| _ -> failwith "Badly formed put_psi message"
in
Message.Psi.create
@ -496,6 +496,7 @@ let put_psi msg rest_of_msg program_state rep_socket =
~n_det_selectors:msg.Message.PutPsi_msg.n_det_selectors
~psi_det
~psi_coef
~energy
end
in
let new_program_state =

17
plugins/Full_CI/micro_pt2.irp.f
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@ -22,6 +22,7 @@ subroutine run_wf
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
double precision :: energy(N_states_diag)
print *, 'Getting wave function'
zmq_context = f77_zmq_ctx_new ()
@ -30,7 +31,21 @@ subroutine run_wf
! TODO : do loop here
! TODO : wait_state
call zmq_get_psi(zmq_to_qp_run_socket, 1)
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,size(energy))
integer :: j,k
do j=1,N_states_diag
do k=1,N_det
CI_eigenvectors(k,j) = psi_coef(k,j)
enddo
call get_s2_u0(psi_det,CI_eigenvectors(1,j),N_det,size(CI_eigenvectors,1),CI_eigenvectors_s2(j))
enddo
if (.True.) then
do k=1,size(ci_electronic_energy)
ci_electronic_energy(k) = energy(k)
enddo
SOFT_TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
print *, energy(:)
endif
call write_double(6,ci_energy,'Energy')
zmq_state = 'h_apply_fci_pt2'

28
plugins/Selectors_full/zmq.irp.f
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@ -1,4 +1,4 @@
subroutine zmq_put_psi(zmq_to_qp_run_socket,worker_id)
subroutine zmq_put_psi(zmq_to_qp_run_socket,worker_id, energy, size_energy)
use f77_zmq
implicit none
BEGIN_DOC
@ -6,6 +6,8 @@ subroutine zmq_put_psi(zmq_to_qp_run_socket,worker_id)
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
integer, intent(in) :: worker_id
integer, intent(in) :: size_energy
double precision, intent(out) :: energy(size_energy)
integer :: rc
character*(256) :: msg
@ -23,9 +25,15 @@ subroutine zmq_put_psi(zmq_to_qp_run_socket,worker_id)
stop 'error'
endif
rc = f77_zmq_send(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,0)
rc = f77_zmq_send(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)
if (rc /= psi_det_size*N_states*8) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,0)'
print *, 'f77_zmq_send(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_send(zmq_to_qp_run_socket,energy,size_energy*8,0)
if (rc /= size_energy*8) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,energy,size_energy*8,0)'
stop 'error'
endif
@ -40,7 +48,7 @@ end
subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id)
subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id, energy, size_energy)
use f77_zmq
implicit none
BEGIN_DOC
@ -48,6 +56,8 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id)
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
integer, intent(in) :: worker_id
integer, intent(in) :: size_energy
double precision, intent(out) :: energy(size_energy)
integer :: rc
character*(64) :: msg
@ -86,9 +96,15 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id)
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,0)
rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)
if (rc /= psi_det_size*N_states*8) then
print *, '77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,0)'
print *, '77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)
if (rc /= size_energy*8) then
print *, '77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)'
stop 'error'
endif

3
scripts/generate_h_apply.py
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@ -435,8 +435,9 @@ class H_apply_zmq(H_apply):
norm_pert(k) = 0.d0
H_pert_diag(k) = 0.d0
norm_psi(k) = 0.d0
energy(k) = %s(k)
enddo
"""
""" % (self.energy)
self.data["copy_buffer"] = """
do i=1,N_det_generators
do k=1,N_st

3
src/Determinants/H_apply_zmq.template.f
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@ -28,11 +28,12 @@ subroutine $subroutine($params_main)
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
double precision, allocatable :: pt2_generators(:,:), norm_pert_generators(:,:)
double precision, allocatable :: H_pert_diag_generators(:,:)
double precision :: energy(N_st)
call new_parallel_job(zmq_to_qp_run_socket,'$subroutine')
zmq_socket_pair = new_zmq_pair_socket(.True.)
call zmq_put_psi(zmq_to_qp_run_socket,1)
call zmq_put_psi(zmq_to_qp_run_socket,1,energy,size(energy))
do i_generator=N_det_generators,1,-1
$skip

10
src/Integrals_Monoelec/pseudopot.f90
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@ -1068,7 +1068,7 @@ integer n
double precision g,dble_fact,expo
double precision, parameter :: sq_pi_ov_2=dsqrt(dacos(-1.d0)*0.5d0)
expo=0.5d0*dfloat(n+1)
crochet=dble_fact(n-1)/(2.d0*g)**expo
crochet=dble_fact(n-1)/(g+g)**expo
if(mod(n,2).eq.0)crochet=crochet*sq_pi_ov_2
end
@ -1840,8 +1840,8 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
int=0.d0
done=.false.
n_1 = 2*(n)+1
m_1 = 2*m+1
n_1 = n+n+1
m_1 = m+m+1
nlm = n+m+l
pi=dacos(-1.d0)
a_over_b_square = (a/b)**2
@ -1892,7 +1892,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
!Compute the s_q+1_0
! s_q_0=s_q_0*(2.d0*q+nlm+1)*b**2/((2.d0*(m+q)+3)*4.d0*(q+1)*gam)
s_q_0=s_q_0*(2.d0*q+nlm+1)*b*b/((8.d0*(m+q)+12.d0)*(q+1)*gam)
s_q_0=s_q_0*(q+q+nlm+1)*b*b/(dble(8*(m+q)+12)*(q+1)*gam)
if(mod(n+m+l,2).eq.1)s_q_0=s_q_0*dsqrt(pi*.5d0)
! Increment q
@ -1933,7 +1933,7 @@ double precision function int_prod_bessel_large(l,gam,n,m,a,b,arg)
double precision xq(100),wq(100)
u=(a+b)/(2.d0*dsqrt(gam))
factor=dexp(u**2-arg)/dsqrt(gam)
factor=dexp(u*u-arg)/dsqrt(gam)
xq(1)= 5.38748089001123
xq(2)= 4.60368244955074