Fixed exploding energies with pseudos

bin/jast_opt.py

@@ -8,18 +8,25 @@ import os
 import time
 import subprocess
 
-sys.path.insert(0,"/home/scemama/qmcchem/EZFIO/Python/")
+QMCCHEM_PATH=os.environ["QMCCHEM_PATH"]
+
+sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/")
 
 from ezfio import ezfio
 
 # PARAMETERS
 thresh = 1.e-3
-block_time = 30
+block_time = 20
 
 def main():
+    if len(sys.argv) != 2:
+      print("Usage: %s <EZFIO_DIRECTORY>"%sys.argv[0])
+      sys.exti(1)
+
     filename = sys.argv[1]
     ezfio.set_file(filename)
 
+
     def make_atom_map():
         labels = {}
         dimension = 0
@@ -36,10 +43,12 @@ def main():
         return atom_map
     atom_map = make_atom_map()
 
+
     def get_params_pen():
         d = ezfio.jastrow_jast_pen
         return np.array([d[m[0]] for m in atom_map])
 
+
     def get_energy():
         buffer = subprocess.check_output(['qmcchem', 'result', '-e', 'e_loc', filename],
                                          encoding='UTF-8')
@@ -50,6 +59,7 @@ def main():
         else:
             return None, None
 
+
     def set_params_pen(x):
         x = np.abs(x)
         y=list(ezfio.jastrow_jast_pen)
@@ -58,23 +68,30 @@ def main():
                 y[j] = x[i]
         ezfio.set_jastrow_jast_pen(y)
 
+
     def run_qmc():
         subprocess.check_output(['qmcchem', 'run', filename])
 
+
     def stop_qmc():
         subprocess.check_output(['qmcchem', 'stop', filename])
 
+
     def set_vmc_params():
+#        subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple',
+#                                 '-m', 'VMC',
+#                                 '-l', str(block_time),
+#                                 '--time-step=0.3',
+#                                 '--stop-time=36000',
+#                                 '--norm=1.e-5',
+#                                 '-w', '10',
+#                                 filename])
         subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple',
-                                 '-m', 'VMC',
                                  '-l', str(block_time),
-                                 '--time-step=0.3',
-                                 '--stop-time=3600',
-                                 '--norm=1.e-5',
-                                 '-w', '10',
                                  filename])
 
-    memo_energy = {}
+
+    memo_energy = {'fmin': 100000000.}
     def f(x):
         print ("x = %s"%str(x))
         h = str(x)
@@ -92,13 +109,16 @@ def main():
 
             err = thresh+1.
             time.sleep(block_time/2)
-            while err > thresh:
+            local_thresh = thresh
+            while err > local_thresh:
                 time.sleep(block_time)
                 energy, err = get_energy()
                 if energy is not None:
                     print(" %f  %f"%(energy, err))
+                    if (energy-2.*err) > memo_energy['fmin']+thresh:
+                        local_thresh = 10.*thresh
                 else:
-                    err = thresh+1.
+                    err = local_thresh+1.
 
                 # Check if PID is still running
                 try: os.kill(pid,0)
@@ -106,6 +126,7 @@ def main():
             stop_qmc()
         os.wait()
         memo_energy[h] = energy
+        memo_energy['fmin'] = min(energy, memo_energy['fmin'])
         return energy
 
 
@@ -115,6 +136,7 @@ def main():
                              options= {'disp':True, 'ftol':thresh,'xtol':0.02})
         print("x = "+str(opt))
         set_params_pen(opt['x'])
+
     run()
 
 if __name__ == '__main__':

ocaml/Launcher.ml

@@ -6,7 +6,10 @@ type t =
 let to_string = function
   | Srun     -> "srun"
   | Bash     -> "env"
-  | MPI      -> Lazy.force Qmcchem_config.mpirun
+  | MPI      -> String.concat " " [ Lazy.force Qmcchem_config.mpirun ;
+                    try Sys.getenv "QMCCHEM_MPIRUN_FLAGS"  with Not_found -> ""
+                  ]
+
 (*
 let to_string = function
   | MPI
@@ -19,6 +22,7 @@ let to_string = function
   *)
 
 
+
 (** Find the launcher for the current job scheduler *)
 let find () = 
 

src/SAMPLING/pdmc_step.irp.f

@@ -183,6 +183,20 @@ END_SHELL
      E_loc_save(2,i_walk) = E_loc_save(1,i_walk)
      E_loc_save(1,i_walk) = E_loc
 
+
+  if (do_print_dmc_data) then
+    do k=1,walk_num
+      double precision, external :: qmc_ranf
+      if (qmc_ranf() < 0.001) then
+       print *, '--'
+       do i=1,elec_num
+         print *, elec_coord_full(i,1:3,k)
+       enddo
+       print *, 'w=', pdmc_pop_weight_mult(pdmc_n_diag) * pdmc_weight(i_walk)
+      endif
+    enddo
+  endif
+
      if (dabs(pdmc_weight(i_walk)*pdmc_pop_weight_mult(pdmc_n_diag)) > 1.d-15) then
        dmc_zv_weight = 1.d0/(pdmc_weight(i_walk)*pdmc_pop_weight_mult(pdmc_n_diag))
        dmc_zv_weight_half = 1.d0/(pdmc_weight(i_walk)*pdmc_pop_weight_mult(pdmc_n_diag/2))
@@ -248,7 +262,6 @@ END_SHELL
 !     pdmc_pop_weight_mult(:) = 1.d0
 !  endif
 
-
   do k=1,pdmc_n_diag
     ! Move to the next projection step
     if (pdmc_projection(pdmc_n_diag) > 0) then

src/SAMPLING/srmc_step.irp.f

@@ -1,5 +1,14 @@
 ! Providers of *_srmc_block_walk
 !==============================
+
+BEGIN_PROVIDER [ logical, do_print_dmc_data ]
+ implicit none
+ BEGIN_DOC
+ ! If true, print in stdout the data to fit a Jastrow
+ END_DOC
+ do_print_dmc_data = .False.
+END_PROVIDER
+
 BEGIN_SHELL [ /usr/bin/env python2 ]
 from properties import *
 
@@ -155,12 +164,12 @@ END_SHELL
      if (delta >= 0.d0) then
        srmc_weight(i_walk) = dexp(-dtime_step*delta)
      else
-       srmc_weight(i_walk) = 2.d0-dexp(dtime_step*delta)
+       srmc_weight(i_walk) = max(2.d0-dexp(dtime_step*delta), 0.d0)
      endif
 
      ! Trick to avoid holes in DMC PES.
-     if (dabs(delta/E_ref) * time_step_sq > p ) then
+     if (dabs(delta/E_ref) * time_step_sq > p * 0.5d0 ) then
-       srmc_weight(i_walk) = 1.d-1
+       srmc_weight(i_walk) = 0.d0
      endif
 
 
@@ -294,6 +303,19 @@ END_SHELL
   ! Update the running population weight
   srmc_pop_weight_mult *= srmc_pop_weight(srmc_projection_step)
 
+  if (do_print_dmc_data) then
+    do k=1,walk_num
+      double precision, external :: qmc_ranf
+      if (qmc_ranf() < 0.001) then
+       print *, '--'
+       do i=1,elec_num
+         print *, elec_coord_full(i,1:3,k)
+       enddo
+       print *, 'w=', srmc_weight(k)
+      endif
+    enddo
+  endif
+
 ! Reconfiguration
   integer :: ipos(walk_num)