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Merge branch 'develop'
message to explain why this merge is necessary,
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commit
9178b51733
@ -30,6 +30,19 @@ let run ?(daemon=true) ezfio_filename =
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Qputils.set_ezfio_filename ezfio_filename;
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Qputils.set_ezfio_filename ezfio_filename;
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(** Check if walkers need to be created. *)
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let () =
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if ( not(Ezfio.has_electrons_elec_coord_pool ()) ) then
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begin
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Printf.printf "Generating initial walkers...\n%!";
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Unix.fork_exec ~prog:(Lazy.force Qmcchem_config.qmc_create_walkers)
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~args:["qmc_create_walkers" ; ezfio_filename] ()
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|> Unix.waitpid_exn ;
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Printf.printf "Initial walkers ready\n%!"
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end ;
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in
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(** Measures the time difference between [t0] and [Time.now ()] *)
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(** Measures the time difference between [t0] and [Time.now ()] *)
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let delta_t t0 =
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let delta_t t0 =
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let t1 =
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let t1 =
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@ -38,7 +51,6 @@ let run ?(daemon=true) ezfio_filename =
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Time.abs_diff t1 t0
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Time.abs_diff t1 t0
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in
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in
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(** {2 ZeroMQ initialization} *)
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(** {2 ZeroMQ initialization} *)
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let zmq_context =
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let zmq_context =
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@ -174,15 +186,6 @@ let run ?(daemon=true) ezfio_filename =
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3*elec_num + 3
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3*elec_num + 3
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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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if ( not(Ezfio.has_electrons_elec_coord_pool ()) ) then
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begin
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Printf.printf "Generating initial walkers...\n%!";
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Unix.fork_exec ~prog:(Lazy.force Qmcchem_config.qmc_create_walkers)
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~args:["qmc_create_walkers" ; ezfio_filename] ()
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|> Unix.waitpid_exn ;
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Printf.printf "Initial walkers ready\n%!"
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end ;
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let size =
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let size =
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Ezfio.get_electrons_elec_coord_pool_size ()
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Ezfio.get_electrons_elec_coord_pool_size ()
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and ez =
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and ez =
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@ -61,10 +61,14 @@ subroutine draw_init_points
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call rinfo( irp_here, 'time step =', time_step )
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call rinfo( irp_here, 'time step =', time_step )
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do iwalk=1,walk_num
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do iwalk=1,walk_num
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call iinfo( irp_here, 'Generate initial positions for walker', iwalk )
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print *, 'Generating initial positions for walker', iwalk
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acc_num = 0
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acc_num = 0
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do_elec = .True.
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do_elec = .True.
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do while (acc_num < elec_num)
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integer :: iter
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do iter = 1,10000
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if (acc_num >= elec_num) then
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exit
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endif
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double precision :: gauss
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double precision :: gauss
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real :: re_compute
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real :: re_compute
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re_compute = 0.
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re_compute = 0.
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@ -72,7 +76,7 @@ subroutine draw_init_points
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do i=1,elec_num
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do i=1,elec_num
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if (do_elec(i)) then
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if (do_elec(i)) then
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do l=1,3
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do l=1,3
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elec_coord(i,l) = xmin(l,i) + 2.*(0.5-qmc_ranf())
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elec_coord(i,l) = xmin(l,i) + 1.5*(0.5-qmc_ranf())
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enddo
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enddo
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endif
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endif
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enddo
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enddo
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@ -98,7 +102,6 @@ subroutine draw_init_points
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endif
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endif
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enddo
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enddo
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enddo
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enddo
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do l=1,3
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do l=1,3
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@ -159,17 +162,17 @@ subroutine run_prepare_walkers
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enddo
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enddo
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enddo
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enddo
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TOUCH mo_coef_transp
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TOUCH mo_coef_transp
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call iinfo (irp_here, 'Starting walker ', iwalk )
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print *, 'Starting walker ', iwalk
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do istep=1,1000
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do istep=1,1000
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if (single_det_value == 0.d0) then
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if (psidet_value == 0.d0) then
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exit
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exit
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endif
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endif
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prepare_walkers_t = float(istep)/1000.
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prepare_walkers_t = float(istep)/1000.
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TOUCH prepare_walkers_t
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TOUCH prepare_walkers_t
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rcond = log(abs(dble(single_det_value)))
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rcond = log(abs(dble(psidet_value)))
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real :: factor
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real :: factor
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rcond = log(abs(dble(single_det_value)))
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rcond = log(abs(dble(psidet_value)))
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integer :: icount
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integer :: icount
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icount = 0
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icount = 0
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do while ( (rcond > 10.d0) .or. (rcond < -10.d0) )
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do while ( (rcond > 10.d0) .or. (rcond < -10.d0) )
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@ -190,18 +193,21 @@ subroutine run_prepare_walkers
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enddo
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enddo
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TOUCH mo_coef_transp
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TOUCH mo_coef_transp
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rcond = log(abs(dble(single_det_value)))
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rcond = log(abs(dble(psidet_value)))
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enddo
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enddo
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double precision :: p,q
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double precision :: p,q
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logical :: accepted
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logical :: accepted
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real :: delta_x
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real :: delta_x
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accepted = .False.
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accepted = .False.
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do while (.not.accepted)
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do icount=1,100
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if (vmc_algo == t_Brownian) then
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if (vmc_algo == t_Brownian) then
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call brownian_step(p,q,accepted,delta_x)
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call brownian_step(p,q,accepted,delta_x)
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else if (vmc_algo == t_Langevin) then
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else if (vmc_algo == t_Langevin) then
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call langevin_step(p,q,accepted,delta_x)
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call langevin_step(p,q,accepted,delta_x)
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endif
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endif
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if (accepted) then
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exit
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endif
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enddo
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enddo
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enddo
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enddo
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do l=1,3
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do l=1,3
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@ -209,7 +215,6 @@ subroutine run_prepare_walkers
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elec_coord_full(i,l,iwalk) = elec_coord(i,l)
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elec_coord_full(i,l,iwalk) = elec_coord(i,l)
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enddo
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enddo
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enddo
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enddo
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call iinfo(irp_here, 'Walker done', iwalk)
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TOUCH elec_coord_full
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TOUCH elec_coord_full
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enddo
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enddo
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