LCPQ
/
qmcchem
mirror of https://gitlab.com/scemama/qmcchem.git
10
1
Fork 1
Code Releases Activity

Merge branch 'develop' 

message to explain why this merge is necessary,
This commit is contained in:
Anthony Scemama 2016-03-29 15:25:51 +02:00
parent e791273547 6f3ac7fa29
commit 9178b51733
2 changed files with 29 additions and 21 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

23
ocaml/Qmcchem_dataserver.ml
View File

@ -30,6 +30,19 @@ let run ?(daemon=true) ezfio_filename =
Qputils.set_ezfio_filename ezfio_filename;
(** Check if walkers need to be created. *)
let () =
if ( not(Ezfio.has_electrons_elec_coord_pool ()) ) then
begin
Printf.printf "Generating initial walkers...\n%!";
Unix.fork_exec ~prog:(Lazy.force Qmcchem_config.qmc_create_walkers)
~args:["qmc_create_walkers" ; ezfio_filename] ()
|> Unix.waitpid_exn ;
Printf.printf "Initial walkers ready\n%!"
end ;
in
(** Measures the time difference between [t0] and [Time.now ()] *)
let delta_t t0 =
let t1 =
@ -38,7 +51,6 @@ let run ?(daemon=true) ezfio_filename =
Time.abs_diff t1 t0
in
(** {2 ZeroMQ initialization} *)
let zmq_context =
@ -174,15 +186,6 @@ let run ?(daemon=true) ezfio_filename =
3*elec_num + 3
in
let result =
if ( not(Ezfio.has_electrons_elec_coord_pool ()) ) then
begin
Printf.printf "Generating initial walkers...\n%!";
Unix.fork_exec ~prog:(Lazy.force Qmcchem_config.qmc_create_walkers)
~args:["qmc_create_walkers" ; ezfio_filename] ()
|> Unix.waitpid_exn ;
Printf.printf "Initial walkers ready\n%!"
end ;
let size =
Ezfio.get_electrons_elec_coord_pool_size ()
and ez =

27
src/prepare_walkers.irp.f
View File

@ -61,10 +61,14 @@ subroutine draw_init_points
call rinfo( irp_here, 'time step =', time_step )
do iwalk=1,walk_num
call iinfo( irp_here, 'Generate initial positions for walker', iwalk )
print *, 'Generating initial positions for walker', iwalk
acc_num = 0
do_elec = .True.
do while (acc_num < elec_num)
integer :: iter
do iter = 1,10000
if (acc_num >= elec_num) then
exit
endif
double precision :: gauss
real :: re_compute
re_compute = 0.
@ -72,7 +76,7 @@ subroutine draw_init_points
do i=1,elec_num
if (do_elec(i)) then
do l=1,3
elec_coord(i,l) = xmin(l,i) + 2.*(0.5-qmc_ranf())
elec_coord(i,l) = xmin(l,i) + 1.5*(0.5-qmc_ranf())
enddo
endif
enddo
@ -98,7 +102,6 @@ subroutine draw_init_points
endif
enddo
enddo
do l=1,3
@ -159,17 +162,17 @@ subroutine run_prepare_walkers
enddo
enddo
TOUCH mo_coef_transp
call iinfo (irp_here, 'Starting walker ', iwalk )
print *, 'Starting walker ', iwalk
do istep=1,1000
if (single_det_value == 0.d0) then
if (psidet_value == 0.d0) then
exit
endif
prepare_walkers_t = float(istep)/1000.
TOUCH prepare_walkers_t
rcond = log(abs(dble(single_det_value)))
rcond = log(abs(dble(psidet_value)))
real :: factor
rcond = log(abs(dble(single_det_value)))
rcond = log(abs(dble(psidet_value)))
integer :: icount
icount = 0
do while ( (rcond > 10.d0) .or. (rcond < -10.d0) )
@ -190,18 +193,21 @@ subroutine run_prepare_walkers
enddo
TOUCH mo_coef_transp
rcond = log(abs(dble(single_det_value)))
rcond = log(abs(dble(psidet_value)))
enddo
double precision :: p,q
logical :: accepted
real :: delta_x
accepted = .False.
do while (.not.accepted)
do icount=1,100
if (vmc_algo == t_Brownian) then
call brownian_step(p,q,accepted,delta_x)
else if (vmc_algo == t_Langevin) then
call langevin_step(p,q,accepted,delta_x)
endif
if (accepted) then
exit
endif
enddo
enddo
do l=1,3
@ -209,7 +215,6 @@ subroutine run_prepare_walkers
elec_coord_full(i,l,iwalk) = elec_coord(i,l)
enddo
enddo
call iinfo(irp_here, 'Walker done', iwalk)
TOUCH elec_coord_full
enddo