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https://gitlab.com/scemama/qmcchem.git
synced 2024-12-30 16:15:39 +01:00
Fixed exploding energies with pseudos
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commit
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@ -8,18 +8,25 @@ import os
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import time
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import subprocess
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sys.path.insert(0,"/home/scemama/qmcchem/EZFIO/Python/")
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QMCCHEM_PATH=os.environ["QMCCHEM_PATH"]
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sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/")
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from ezfio import ezfio
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# PARAMETERS
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thresh = 1.e-3
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block_time = 30
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block_time = 20
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def main():
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if len(sys.argv) != 2:
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print("Usage: %s <EZFIO_DIRECTORY>"%sys.argv[0])
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sys.exti(1)
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filename = sys.argv[1]
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ezfio.set_file(filename)
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def make_atom_map():
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labels = {}
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dimension = 0
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@ -36,10 +43,12 @@ def main():
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return atom_map
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atom_map = make_atom_map()
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def get_params_pen():
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d = ezfio.jastrow_jast_pen
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return np.array([d[m[0]] for m in atom_map])
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def get_energy():
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buffer = subprocess.check_output(['qmcchem', 'result', '-e', 'e_loc', filename],
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encoding='UTF-8')
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@ -50,6 +59,7 @@ def main():
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else:
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return None, None
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def set_params_pen(x):
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x = np.abs(x)
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y=list(ezfio.jastrow_jast_pen)
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@ -58,23 +68,30 @@ def main():
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y[j] = x[i]
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ezfio.set_jastrow_jast_pen(y)
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def run_qmc():
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subprocess.check_output(['qmcchem', 'run', filename])
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def stop_qmc():
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subprocess.check_output(['qmcchem', 'stop', filename])
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def set_vmc_params():
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# subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple',
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# '-m', 'VMC',
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# '-l', str(block_time),
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# '--time-step=0.3',
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# '--stop-time=36000',
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# '--norm=1.e-5',
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# '-w', '10',
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# filename])
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subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple',
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'-m', 'VMC',
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'-l', str(block_time),
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'--time-step=0.3',
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'--stop-time=3600',
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'--norm=1.e-5',
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'-w', '10',
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filename])
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memo_energy = {}
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memo_energy = {'fmin': 100000000.}
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def f(x):
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print ("x = %s"%str(x))
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h = str(x)
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@ -92,13 +109,16 @@ def main():
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err = thresh+1.
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time.sleep(block_time/2)
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while err > thresh:
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local_thresh = thresh
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while err > local_thresh:
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time.sleep(block_time)
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energy, err = get_energy()
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if energy is not None:
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print(" %f %f"%(energy, err))
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if (energy-2.*err) > memo_energy['fmin']+thresh:
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local_thresh = 10.*thresh
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else:
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err = thresh+1.
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err = local_thresh+1.
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# Check if PID is still running
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try: os.kill(pid,0)
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@ -106,6 +126,7 @@ def main():
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stop_qmc()
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os.wait()
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memo_energy[h] = energy
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memo_energy['fmin'] = min(energy, memo_energy['fmin'])
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return energy
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@ -115,6 +136,7 @@ def main():
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options= {'disp':True, 'ftol':thresh,'xtol':0.02})
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print("x = "+str(opt))
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set_params_pen(opt['x'])
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run()
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if __name__ == '__main__':
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@ -6,7 +6,10 @@ type t =
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let to_string = function
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| Srun -> "srun"
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| Bash -> "env"
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| MPI -> Lazy.force Qmcchem_config.mpirun
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| MPI -> String.concat " " [ Lazy.force Qmcchem_config.mpirun ;
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try Sys.getenv "QMCCHEM_MPIRUN_FLAGS" with Not_found -> ""
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]
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(*
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let to_string = function
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| MPI
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@ -19,6 +22,7 @@ let to_string = function
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*)
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(** Find the launcher for the current job scheduler *)
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let find () =
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@ -183,6 +183,20 @@ END_SHELL
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E_loc_save(2,i_walk) = E_loc_save(1,i_walk)
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E_loc_save(1,i_walk) = E_loc
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if (do_print_dmc_data) then
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do k=1,walk_num
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double precision, external :: qmc_ranf
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if (qmc_ranf() < 0.001) then
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print *, '--'
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do i=1,elec_num
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print *, elec_coord_full(i,1:3,k)
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enddo
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print *, 'w=', pdmc_pop_weight_mult(pdmc_n_diag) * pdmc_weight(i_walk)
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endif
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enddo
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endif
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if (dabs(pdmc_weight(i_walk)*pdmc_pop_weight_mult(pdmc_n_diag)) > 1.d-15) then
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dmc_zv_weight = 1.d0/(pdmc_weight(i_walk)*pdmc_pop_weight_mult(pdmc_n_diag))
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dmc_zv_weight_half = 1.d0/(pdmc_weight(i_walk)*pdmc_pop_weight_mult(pdmc_n_diag/2))
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@ -248,7 +262,6 @@ END_SHELL
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! pdmc_pop_weight_mult(:) = 1.d0
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! endif
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do k=1,pdmc_n_diag
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! Move to the next projection step
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if (pdmc_projection(pdmc_n_diag) > 0) then
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@ -1,5 +1,14 @@
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! Providers of *_srmc_block_walk
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!==============================
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BEGIN_PROVIDER [ logical, do_print_dmc_data ]
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implicit none
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BEGIN_DOC
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! If true, print in stdout the data to fit a Jastrow
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END_DOC
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do_print_dmc_data = .False.
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END_PROVIDER
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from properties import *
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@ -155,12 +164,12 @@ END_SHELL
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if (delta >= 0.d0) then
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srmc_weight(i_walk) = dexp(-dtime_step*delta)
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else
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srmc_weight(i_walk) = 2.d0-dexp(dtime_step*delta)
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srmc_weight(i_walk) = max(2.d0-dexp(dtime_step*delta), 0.d0)
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endif
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! Trick to avoid holes in DMC PES.
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if (dabs(delta/E_ref) * time_step_sq > p ) then
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srmc_weight(i_walk) = 1.d-1
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if (dabs(delta/E_ref) * time_step_sq > p * 0.5d0 ) then
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srmc_weight(i_walk) = 0.d0
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endif
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@ -294,6 +303,19 @@ END_SHELL
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! Update the running population weight
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srmc_pop_weight_mult *= srmc_pop_weight(srmc_projection_step)
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if (do_print_dmc_data) then
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do k=1,walk_num
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double precision, external :: qmc_ranf
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if (qmc_ranf() < 0.001) then
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print *, '--'
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do i=1,elec_num
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print *, elec_coord_full(i,1:3,k)
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enddo
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print *, 'w=', srmc_weight(k)
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endif
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enddo
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endif
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! Reconfiguration
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integer :: ipos(walk_num)
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