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Parallelized psi_energy

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This commit is contained in:
Anthony Scemama 2017-05-17 21:19:43 +02:00
parent be733d8f12
commit ca4ad5687b
4 changed files with 39 additions and 28 deletions
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4
ocaml/Address.ml
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@ -8,7 +8,9 @@ module Tcp : sig
end = struct
type t = string
let of_string x =
assert (String.is_prefix ~prefix:"tcp://" x);
if not (String.is_prefix ~prefix:"tcp://" x) then
invalid_arg "Address Invalid"
;
x
let create ~host ~port =
assert (port > 0);

3
src/Davidson/davidson_parallel.irp.f
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@ -298,7 +298,8 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
if(N_st /= N_states_diag .or. sze < N_det) stop "assert fail in H_S2_u_0_nstates"
ASSERT (N_st == N_states_diag)
ASSERT (sze >= N_det)
call new_parallel_job(zmq_to_qp_run_socket,'davidson')

34
src/Davidson/diagonalization_hs2.irp.f
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@ -444,3 +444,37 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
)
end
subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
!
! n : number of determinants
!
END_DOC
integer, intent(in) :: n,Nint, N_st, sze
double precision, intent(out) :: e_0(N_st)
double precision, intent(inout) :: u_0(sze,N_st)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision, allocatable :: v_0(:,:), s_0(:,:), u_1(:,:)
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
integer :: i,j
if (distributed_davidson) then
allocate (v_0(sze,N_states_diag),s_0(sze,N_states_diag), u_1(sze,N_states_diag))
u_1(1:sze,1:N_states) = u_0(1:sze,1:N_states)
u_1(1:sze,N_states+1:N_states_diag) = 0.d0
call H_S2_u_0_nstates_zmq(v_0,s_0,u_1,N_states_diag,sze)
deallocate(u_1)
else
allocate (v_0(sze,N_st),s_0(sze,N_st))
call H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)
endif
do i=1,N_st
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
enddo
deallocate (s_0, v_0)
end

26
src/Davidson/u0Hu0.irp.f
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@ -1,29 +1,3 @@
subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
!
! n : number of determinants
!
END_DOC
integer, intent(in) :: n,Nint, N_st, sze
double precision, intent(out) :: e_0(N_st)
double precision, intent(inout) :: u_0(sze,N_st)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision, allocatable :: v_0(:,:), s_0(:,:)
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
integer :: i,j
allocate (v_0(sze,N_st),s_0(sze,N_st))
call H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)
do i=1,N_st
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
enddo
deallocate (s_0, v_0)
end
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
implicit none
BEGIN_DOC