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https://gitlab.com/scemama/qmcchem.git
synced 2024-12-22 04:13:31 +01:00
Merge branch 'master' of github.com:scemama/qmcchem
This commit is contained in:
commit
06e68216fb
@ -83,7 +83,7 @@ let hostname = lazy (
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try
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Unix.gethostname ()
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with
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| _ -> "localhost"
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| _ -> "127.0.0.1"
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)
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@ -100,7 +100,7 @@ let run ?(daemon=true) ezfio_filename =
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ZMQ.Socket.bind socket address;
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accu
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with
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| _ -> false;
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| _ -> false
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in
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ZMQ.Socket.close socket;
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result
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@ -12,13 +12,16 @@ let full_run ?(start_dataserver=true) ezfio_filename =
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(* Create the node file *)
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let server_file =
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Filename.concat ezfio_filename "nodefile"
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in
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Out_channel.with_file server_file ~f:(fun out_channel ->
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Launcher.create_nodefile ()
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|> Out_channel.output_string out_channel
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) ;
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(*
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let () =
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let server_file =
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Filename.concat ezfio_filename "nodefile"
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in
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Out_channel.with_file server_file ~f:(fun out_channel ->
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Launcher.create_nodefile ()
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|> Out_channel.output_string out_channel
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)
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*)
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(* Get the configuration of executables *)
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@ -32,7 +35,7 @@ let full_run ?(start_dataserver=true) ezfio_filename =
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if (start_dataserver) then
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begin
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(* Reset socket address in EZFIO *)
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Ezfio.set_simulation_http_server "tcp://localhost:65534";
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Ezfio.set_simulation_http_server "tcp://127.0.0.1:65534";
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(* Start the data server *)
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@ -64,7 +67,7 @@ let full_run ?(start_dataserver=true) ezfio_filename =
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ZMQ.Socket.send socket (Message.(to_string Test));
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ZMQ.Socket.recv socket
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) with
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| Unix.Unix_error _ ->
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| Unix.Unix_error (_,_,_) ->
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begin
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ZMQ.Socket.set_linger_period socket 1 ;
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ZMQ.Socket.close socket;
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124
src/det.irp.f
124
src/det.irp.f
@ -1467,30 +1467,6 @@ END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, single_det_value ]
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&BEGIN_PROVIDER [ double precision, single_det_grad, (elec_num_8,3) ]
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&BEGIN_PROVIDER [ double precision, single_det_lapl, (elec_num) ]
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BEGIN_DOC
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! Value of a single determinant wave function from the 1st determinant
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END_DOC
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det_i = 1
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det_j = 1
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integer :: i
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single_det_value = det_alpha_value_curr * det_beta_value_curr
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do i=1,elec_alpha_num
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single_det_grad(i,1) = det_alpha_grad_lapl_curr(1,i) * det_beta_value_curr
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single_det_grad(i,2) = det_alpha_grad_lapl_curr(2,i) * det_beta_value_curr
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single_det_grad(i,3) = det_alpha_grad_lapl_curr(3,i) * det_beta_value_curr
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single_det_lapl(i) = det_alpha_grad_lapl_curr(4,i) * det_beta_value_curr
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enddo
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do i=elec_alpha_num+1,elec_num
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single_det_grad(i,1) = det_alpha_value_curr * det_beta_grad_lapl_curr(1,i)
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single_det_grad(i,2) = det_alpha_value_curr * det_beta_grad_lapl_curr(2,i)
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single_det_grad(i,3) = det_alpha_value_curr * det_beta_grad_lapl_curr(3,i)
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single_det_lapl(i) = det_alpha_value_curr * det_beta_grad_lapl_curr(4,i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psidet_value ]
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&BEGIN_PROVIDER [ double precision, psidet_inv ]
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@ -1609,62 +1585,26 @@ END_PROVIDER
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! Gradients
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! ---------
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call dgemv('N',elec_alpha_num*4,det_alpha_num,1.d0, &
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det_alpha_grad_lapl, &
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size(det_alpha_grad_lapl,1)*size(det_alpha_grad_lapl,2), &
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CDb, 1, 0.d0, psidet_grad_lapl, 1)
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if (elec_beta_num /= 0) then
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call dgemv('N',elec_beta_num*4,det_beta_num,1.d0, &
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det_beta_grad_lapl(1,elec_alpha_num+1,1), &
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size(det_beta_grad_lapl,1)*size(det_beta_grad_lapl,2), &
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DaC, 1, 0.d0, psidet_grad_lapl(1,elec_alpha_num+1), 1)
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endif
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if (do_pseudo) then
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do j=1,elec_num
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psidet_grad_lapl(1:4,j) = 0.d0
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pseudo_non_local(j) = 0.d0
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enddo
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do i=1,det_alpha_num
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do j=1,elec_alpha_num
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!DIR$ VECTOR ALIGNED
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do k=1,4
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psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_alpha_grad_lapl(k,j,i)*CDb(i)
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enddo
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pseudo_non_local(j) = pseudo_non_local(j) + det_alpha_pseudo(j,i)*CDb(i)
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enddo
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enddo
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do i=1,det_beta_num
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do j=elec_alpha_num+1,elec_num
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!DIR$ VECTOR ALIGNED
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do k=1,4
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psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_beta_grad_lapl(k,j,i)*DaC(i)
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enddo
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pseudo_non_local(j) = pseudo_non_local(j) + det_beta_pseudo(j,i)*DaC(i)
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enddo
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enddo
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!DIR$ VECTOR ALIGNED
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do j=1,elec_num
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pseudo_non_local(j) = pseudo_non_local(j) * psidet_inv
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enddo
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else
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!DIR$ VECTOR ALIGNED
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do j=1,elec_num
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psidet_grad_lapl(1:4,j) = 0.d0
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enddo
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do i=1,det_alpha_num
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do j=1,elec_alpha_num
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!DIR$ VECTOR ALIGNED
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do k=1,4
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psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_alpha_grad_lapl(k,j,i)*CDb(i)
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enddo
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enddo
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enddo
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do i=1,det_beta_num
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do j=elec_alpha_num+1,elec_num
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!DIR$ VECTOR ALIGNED
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do k=1,4
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psidet_grad_lapl(k,j) = psidet_grad_lapl(k,j) + det_beta_grad_lapl(k,j,i)*DaC(i)
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enddo
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enddo
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enddo
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call dgemv('N',elec_alpha_num,det_alpha_num,psidet_inv, &
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det_alpha_pseudo, size(det_alpha_pseudo,1), &
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CDb, 1, 0.d0, pseudo_non_local, 1)
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if (elec_beta_num /= 0) then
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call dgemv('N',elec_beta_num,det_beta_num,psidet_inv, &
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det_beta_pseudo, size(det_beta_pseudo,1), &
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DaC, 1, 0.d0, pseudo_non_local(elec_alpha_num+1), 1)
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endif
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endif
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END_PROVIDER
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@ -1748,7 +1688,7 @@ BEGIN_PROVIDER [ double precision, det_alpha_grad_lapl_curr, (4,elec_alpha_num)
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! imo = mo_list_alpha_curr(j)
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! do i=1,elec_alpha_num
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! do k=1,4
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! det_alpha_grad_lapl_curr(k,i) = det_alpha_grad_lapl_curr(k,i) + mo_grad_lapl(k,i,imo)*slater_matrix_alpha_inv_det(i,j)
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! det_alpha_grad_lapl_curr(k,i) = det_alpha_grad_lapl_curr(k,i) + mo_grad_lapl_alpha(k,i,imo)*slater_matrix_alpha_inv_det(i,j)
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! enddo
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! enddo
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! enddo
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@ -1905,3 +1845,27 @@ BEGIN_PROVIDER [ double precision, det_beta_grad_lapl_curr, (4,elec_alpha_num+1
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, single_det_value ]
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&BEGIN_PROVIDER [ double precision, single_det_grad, (elec_num_8,3) ]
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&BEGIN_PROVIDER [ double precision, single_det_lapl, (elec_num) ]
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BEGIN_DOC
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! Value of a single determinant wave function from the 1st determinant
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END_DOC
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det_i = 1
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det_j = 1
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integer :: i
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single_det_value = det_alpha_value_curr * det_beta_value_curr
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do i=1,elec_alpha_num
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single_det_grad(i,1) = det_alpha_grad_lapl_curr(1,i) * det_beta_value_curr
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single_det_grad(i,2) = det_alpha_grad_lapl_curr(2,i) * det_beta_value_curr
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single_det_grad(i,3) = det_alpha_grad_lapl_curr(3,i) * det_beta_value_curr
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single_det_lapl(i) = det_alpha_grad_lapl_curr(4,i) * det_beta_value_curr
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enddo
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do i=elec_alpha_num+1,elec_num
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single_det_grad(i,1) = det_alpha_value_curr * det_beta_grad_lapl_curr(1,i)
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single_det_grad(i,2) = det_alpha_value_curr * det_beta_grad_lapl_curr(2,i)
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single_det_grad(i,3) = det_alpha_value_curr * det_beta_grad_lapl_curr(3,i)
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single_det_lapl(i) = det_alpha_value_curr * det_beta_grad_lapl_curr(4,i)
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enddo
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END_PROVIDER
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