Merge branch 'master' of gitlab.com:scemama/qmcchem

EZFIO

@@ -1 +1 @@
-Subproject commit ed1df9f3c1f51752656ca98da5693a4119add05c
+Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93

bin/jast_opt.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python3 -u
+#!/usr/bin/env python3
 
 import scipy as sp
 import scipy.optimize
@@ -9,6 +9,8 @@ import time
 import subprocess
 from math import sqrt
 
+
+
 QMCCHEM_PATH=os.environ["QMCCHEM_PATH"]
 
 sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/")
@@ -54,6 +56,7 @@ def main():
         for m in atom_map:
           print(m[0])
           print (d[m[0]])
+        sys.stdout.flush()
         return np.array([d[m[0]] for m in atom_map])
 
 
@@ -118,6 +121,7 @@ def main():
     memo_energy = {'fmin': 100000000.}
     def f(x):
         print ("x = %s"%str(x))
+        sys.stdout.flush()
         h = str(x)
         if h in memo_energy:
             return memo_energy[h]
@@ -144,6 +148,7 @@ def main():
                 energy = e #+ variance
                 err = e_err #sqrt(e_err*e_err+v_err*v_err)
                 print(" %f  %f    %f  %f  %f  %f"%(e, e_err, variance, v_err, energy, err))
+                sys.stdout.flush()
                 if (energy-2.*err) > memo_energy['fmin']+thresh:
                    local_thresh = 10.*thresh
                 elif (energy+2.*err) < memo_energy['fmin']-thresh:
@@ -154,6 +159,7 @@ def main():
                     os.kill(pid,0)
                 except OSError:
                     print("---")
+                    sys.stdout.flush()
                     break
             stop_qmc()
         os.wait()
@@ -170,6 +176,7 @@ def main():
         opt = sp.optimize.minimize(f,x,method="Powell",
                              options= {'disp':True, 'ftol':thresh,'xtol':0.02})
         print("x = "+str(opt))
+        sys.stdout.flush()
         set_params_b(opt['x'][0])
         set_params_pen(opt['x'][1:])
 

install/Makefile

@@ -2,7 +2,7 @@ default_target: all
 
 Downloads/irpf90.tar.gz: 
 	wget --no-check-certificate \
-	"https://gitlab.com/scemama/irpf90/-/archive/v2.0.0/irpf90-v2.0.0.tar.gz" \
+	"https://gitlab.com/scemama/irpf90/-/archive/v2.0.5/irpf90-v2.0.5.tar.gz" \
 	-O $@.tmp -o /dev/null && mv $@.tmp $@
 
 Downloads/ezfio.tar.gz:
@@ -31,7 +31,7 @@ _build/irpf90.ok ../bin/irpman ../bin/irpf90: Downloads/irpf90.tar.gz
 	touch _build/$${target}.ok || cat _build/$${target}.log
 
 
-_build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h: Downloads/zmq.tar.gz
+_build/zmq.ok: Downloads/zmq.tar.gz
 	export target=zmq ; \
 	./scripts/install_$${target}.sh > _build/$${target}.log 2>&1 &&\
 	touch _build/$${target}.ok || cat _build/$${target}.log
@@ -41,31 +41,31 @@ _build/ezfio.ok: Downloads/ezfio.tar.gz
 	./scripts/install_$${target}.sh > _build/$${target}.log 2>&1 &&\
 	touch _build/$${target}.ok || cat _build/$${target}.log
 
-_build/f77_zmq.ok ../src/ZMQ/f77_zmq.h ../lib/libf77zmq.a ../lib/libf77zmq.so: Downloads/f77_zmq.tar.gz  _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h
+_build/f77_zmq.ok: Downloads/f77_zmq.tar.gz  _build/zmq.ok
 	export target=f77_zmq ; \
 	./scripts/install_$${target}.sh > _build/$${target}.log 2>&1 &&\
 	touch _build/$${target}.ok || cat _build/$${target}.log
 
-_build/qmcchemrc.ok ../qmcchemrc: _build/irpf90.ok ../bin/irpman ../bin/irpf90 _build/ezfio.ok
+_build/qmcchemrc.ok: _build/irpf90.ok _build/ezfio.ok
 	export target=qmcchemrc; \
 	./scripts/install_$${target}.sh > _build/$${target}.log 2>&1 &&\
 	touch _build/$${target}.ok || cat _build/$${target}.log
 
-_build/ocaml.ok ../bin/opam: Downloads/opam_installer.sh  _build/qmcchemrc.ok ../qmcchemrc
+_build/ocaml.ok: Downloads/opam_installer.sh  _build/qmcchemrc.ok ../qmcchemrc
-	which opam && touch _build/$${target}.ok ../bin/opam || \
+	which opam && touch _build/$${target}.ok || \
 	( export target=ocaml; \
 	  ./scripts/install_$${target}.sh > _build/$${target}.log 2>&1 &&\
 	  touch _build/$${target}.ok || cat _build/$${target}.log ;\
 	)
 
-_build/ocaml_zmq.ok: ../bin/opam ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h _build/ocaml.ok _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h
+_build/ocaml_zmq.ok: _build/ocaml.ok
 	export target=ocaml_zmq; \
 	./scripts/install_$${target}.sh > _build/$${target}.log 2>&1 &&\
 	touch _build/$${target}.ok || cat _build/$${target}.log
 
 
 
-all: _build/ocaml_zmq.ok _build/ocaml.ok ../bin/opam _build/qmcchemrc.ok ../qmcchemrc _build/f77_zmq.ok ../src/ZMQ/f77_zmq.h ../lib/libf77zmq.a ../lib/libf77zmq.so _build/ezfio.ok _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h _build/irpf90.ok ../bin/irpman ../bin/irpf90
+all: _build/ocaml_zmq.ok _build/ocaml.ok _build/qmcchemrc.ok _build/f77_zmq.ok _build/ezfio.ok _build/zmq.ok _build/irpf90.ok
 	@echo "Now, source again the qmcchemrc file"
 	@echo "source $$QMCCHEM_PATH/qmcchemrc"
 

ocaml/Qmcchem_result.ml

@@ -139,9 +139,8 @@ let display_summary ~range =
   and print_property property = 
     let p = Random_variable.of_raw_data ~range property
     in
-    Printf.printf "%20s : %s\n%!"
+    Printf.printf "%20s : %!" (Property.to_string property);
-     (Property.to_string property)
+    Printf.printf "%s\n%!" (Random_variable.to_string p)
-     (Random_variable.to_string p)
   in
   List.iter print_property properties ;
 

ocaml/Random_variable.ml

@@ -209,7 +209,7 @@ let ave_error { property ; data } =
         else
           ( Average.of_float (sum /. ansum), None)
       end
-    | (x,w) :: tail ->
+    | (x, w) :: tail ->
       begin
         let avcu0 = avsum /. ansum in
         let xw = x *. w in
@@ -633,6 +633,7 @@ let to_string p =
               in
               Printf.sprintf "%16.10f" ave
       else
+begin
           match ave_error p with
           | (ave, Some error) ->
               let idxmax =
@@ -645,16 +646,18 @@ let to_string p =
                       Error.to_float ~idx error
                     in
                     let s =
-                      Printf.sprintf "%8d :  %16.10f +/- %16.10f ;\n" (idx+1) ave error
+                      Printf.sprintf "%8d :  %16.10f +/- %16.10f ;" (idx+1) ave error
                     in
-                    f (accu ^ s) (idx+1)
+                    (f [@tailcall]) (s :: accu) (idx+1)
                 else
-                    accu
+                    List.rev (" ]" :: accu)
               in
-              (f "[ \n" 0) ^ " ]"
+              f ["[ \n"] 0
+              |> String.concat "\n"
           | (ave, None) ->
               Average.to_float ave
-              |> Printf.sprintf "%16.10f"
+              |> Printf.sprintf "%16.10f%!"
+end
     end
 
 

ocaml/Sample.ml

@@ -58,7 +58,10 @@ let of_bytes b =
   | 8 -> let x = Qptypes.float_of_bytes b in
          One_dimensional x
   | l -> let len = l/8 in
+let result = 
          Multidimensional ( Array.init len (fun i ->
                                Bytes.get_int64_ne b (i*8)
                                |> Int64.float_of_bits ),
                            len )
+in
+result

scripts/compile_ezfio.sh

@@ -10,7 +10,10 @@ source make.config
 source qmcchemrc
 FCFLAGS="${FCFLAGS} -fPIC"
 export IRPF90 FC FCFLAGS AR RANLIB
-cd EZFIO
+cd EZFIO/config
+[[ -f properties.config ]]  || ln -s ../../ezfio_config/properties.config .
+[[ -f qmc.config ]]  || ln -s ../../ezfio_config/qmc.config .
+cd ..
 source ../make.config 
 make || exit -1
 cp lib/libezfio{,_irp}.a ${QMCCHEM_PATH}/lib/ || exit 1