LCPQ/qmcchem
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python2

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This commit is contained in:
Anthony Scemama 2018-05-02 21:26:22 +02:00
parent b0b0987274
commit 4edcec78db
26 changed files with 369 additions and 576 deletions
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2
build.ninja
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@ -4,7 +4,7 @@ rule compile_ezfio
pool = console pool = console
rule build_properties_config rule build_properties_config
command = bash -c "source qmcchemrc ; exec python ./scripts/create_properties_ezfio.py" command = bash -c "source qmcchemrc ; exec ./scripts/create_properties_ezfio.py"
pool = console pool = console
rule compile_irpf90 rule compile_irpf90

8
install/build.ninja
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@ -4,11 +4,11 @@
###### ######
URL_OPAM ="https://raw.github.com/ocaml/opam/master/shell/opam_installer.sh" URL_OPAM ="https://raw.github.com/ocaml/opam/master/shell/opam_installer.sh"
URL_IRPF90="https://github.com/scemama/irpf90/archive/v1.6.7.tar.gz" URL_IRPF90="https://github.com/scemama/irpf90/archive/v1.7.2.tar.gz"
URL_EZFIO ="https://github.com/scemama/EZFIO/archive/v1.3.1.tar.gz" URL_EZFIO ="https://github.com/scemama/EZFIO/archive/v1.3.2.tar.gz"
URL_ZMQ ="http://download.zeromq.org/zeromq-4.1.4.tar.gz" URL_ZMQ ="http://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
URL_F77ZMQ="https://github.com/scemama/f77_zmq/archive/4.1.4.tar.gz" URL_F77ZMQ="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
# Rules # Rules
####### #######

2
install/scripts/install_f77_zmq.sh
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@ -15,7 +15,7 @@ function _install()
cd - cd -
rm -f -- "${QMCCHEM_PATH}"/src/ZMQ/f77_zmq.h "${QMCCHEM_PATH}"/lib/libf77zmq.a "${QMCCHEM_PATH}"/lib/libf77zmq.so rm -f -- "${QMCCHEM_PATH}"/src/ZMQ/f77_zmq.h "${QMCCHEM_PATH}"/lib/libf77zmq.a "${QMCCHEM_PATH}"/lib/libf77zmq.so
cp "${BUILD}"/libf77zmq.{a,so} ../lib/ cp "${BUILD}"/libf77zmq.{a,so} ../lib/
cp "${BUILD}"/f77_zmq.h ../src/ZMQ/ cp "${BUILD}"/f77_zmq_free.h ../src/ZMQ/ f77_zmq.h
return 0 return 0
} }

13
install/scripts/install_zmq.sh
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@ -10,17 +10,10 @@ function _install()
set -e set -e
set -u set -u
cd "${BUILD}" cd "${BUILD}"
./configure --without-libsodium
make -j 8
cd -
rm -f -- "${QMCCHEM_PATH}"/lib/libzmq.{a,so,so.$LIBVERSION} rm -f -- "${QMCCHEM_PATH}"/lib/libzmq.{a,so,so.$LIBVERSION}
cp "${BUILD}"/.libs/libzmq.a "${QMCCHEM_PATH}"/lib/ ./configure --without-libsodium --enable-libunwind=no --prefix="${QMCCHEM_PATH}"
cp "${BUILD}"/.libs/libzmq.so "${QMCCHEM_PATH}"/lib/libzmq.so.$LIBVERSION make -j 8
# cp "${BUILD}"/src/.libs/libzmq.a "${QMCCHEM_PATH}"/lib/ make install
# cp "${BUILD}"/src/.libs/libzmq.so "${QMCCHEM_PATH}"/lib/libzmq.so.$LIBVERSION
cp "${BUILD}"/include/{zmq,zmq_utils}.h "${QMCCHEM_PATH}"/lib/
cd "${QMCCHEM_PATH}"/lib
ln libzmq.so.$LIBVERSION libzmq.so || cp libzmq.so.$LIBVERSION libzmq.so
cd - cd -
return 0 return 0
} }

12
ocaml/Qmcchem_dataserver.ml
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@ -59,12 +59,10 @@ let run ?(daemon=true) ezfio_filename =
(*
(** Maximum size of the blocks file before compressing *) (** Maximum size of the blocks file before compressing *)
let max_file_size = ref ( let max_file_size = ref (
Byte_units.create `Kilobytes 64.) Byte_units.create `Kilobytes 64.)
in in
*)
let hostname = let hostname =
@ -379,18 +377,20 @@ let run ?(daemon=true) ezfio_filename =
same host name, but different PIDs. The result is merging all the CPU cores of same host name, but different PIDs. The result is merging all the CPU cores of
the compute nodes. Happens when [max_file_size] is reached. the compute nodes. Happens when [max_file_size] is reached.
*) *)
(*
let compress_block_file filename = let compress_block_file filename =
let t0 = let t0 =
Time.now () Time.now ()
in in
Out_channel.close !block_channel; Out_channel.close !block_channel;
Unix.rename ~src:block_channel_filename_locked ~dst:block_channel_filename_tmp; Unix.rename ~src:block_channel_filename_locked ~dst:block_channel_filename_tmp;
(*
Random_variable.compress_files (); Random_variable.compress_files ();
*)
send_log "status" 0 t0 "Compressed block file"; send_log "status" 0 t0 "Compressed block file";
block_channel := Out_channel.create ~append:true block_channel_filename_locked block_channel := Out_channel.create ~append:true block_channel_filename_locked
in in
*)
@ -785,7 +785,6 @@ let run ?(daemon=true) ezfio_filename =
| _ -> | _ ->
begin begin
Out_channel.flush !block_channel ; Out_channel.flush !block_channel ;
(*
let file_size = let file_size =
(Unix.stat block_channel_filename_locked).Unix.st_size (Unix.stat block_channel_filename_locked).Unix.st_size
|> Float.of_int64 |> Float.of_int64
@ -796,7 +795,6 @@ let run ?(daemon=true) ezfio_filename =
compress_block_file (); compress_block_file ();
max_file_size := Byte_units.scale file_size 1.2; max_file_size := Byte_units.scale file_size 1.2;
end end
*)
end end
end end
done; done;
@ -819,9 +817,7 @@ let run ?(daemon=true) ezfio_filename =
let finalize ~t0 = let finalize ~t0 =
print_string "Finalizing..."; print_string "Finalizing...";
change_status Status.Stopped; change_status Status.Stopped;
(*
compress_block_file (); compress_block_file ();
*)
send_log "status" 0 t0 "Done"; send_log "status" 0 t0 "Done";
close_debug_socket (); close_debug_socket ();
ZMQ.Context.terminate zmq_context; ZMQ.Context.terminate zmq_context;

40
ocaml/Qmcchem_result.ml
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@ -4,17 +4,6 @@ open Qptypes
(** Display a table that can be plotted by gnuplot *) (** Display a table that can be plotted by gnuplot *)
let display_table ~range property = let display_table ~range property =
let p = let p =
(*---*)
if (property = "xxx") then
let open Random_variable in
(of_raw_data ~range Property.E_ref_zv)
/! (of_raw_data ~range Property.Psi_no_cusp_weight)
-! ( (of_raw_data ~range Property.E_loc_zv)
/! (of_raw_data ~range Property.Weight_zv) )
/! (of_raw_data ~range Property.Psi_no_cusp_weight2)
+@ Input.Trial_wf_energy.to_float (Input.Trial_wf_energy. read () )
else
(*---*)
Property.of_string property Property.of_string property
|> Random_variable.of_raw_data ~range |> Random_variable.of_raw_data ~range
in in
@ -157,35 +146,6 @@ let display_summary ~range =
in in
List.iter properties ~f:print_property ; List.iter properties ~f:print_property ;
(*---*)
let open Random_variable in
let p = (of_raw_data ~range Property.E_ref_zv)
/! (of_raw_data ~range Property.Psi_no_cusp_weight)
-! ( (of_raw_data ~range Property.E_loc_zv)
/! (of_raw_data ~range Property.Weight_zv) )
/! (of_raw_data ~range Property.Psi_no_cusp_weight2)
+@ Input.Trial_wf_energy.to_float (Input.Trial_wf_energy. read () )
in
Printf.printf "%20s : %s\n"
("E_loc_zv(+)")
(Random_variable.to_string p);
(*---*)
(*---
let open Random_variable in
let e_trial =
Input.Trial_wf_energy.read () |> Input.Trial_wf_energy.to_float
in
let p = ( (of_raw_data ~range Property.E_pdmc)
/! (of_raw_data ~range Property.W_pdmc) )
-! ( (of_raw_data ~range Property.E_loc) -@ e_trial )
in
Printf.printf "%20s : %s %f\n"
("E_pdmc(zv)")
(Random_variable.to_string p)
e_trial;
---*)
let cpu = let cpu =
Random_variable.of_raw_data ~range Property.Cpu Random_variable.of_raw_data ~range Property.Cpu
|> Random_variable.sum |> Random_variable.sum

2
ocaml/compile.sh
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@ -25,7 +25,7 @@ if [[ ${MD5} != ${REF} ]]
then then
echo ${MD5} > ${LSMD5_FILE} echo ${MD5} > ${LSMD5_FILE}
echo Finding dependencies in OCaml files echo Finding dependencies in OCaml files
python ./ninja_ocaml.py python2 ./ninja_ocaml.py
fi fi
ninja ${@} ninja ${@}

4
ocaml/ninja_ocaml.py
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@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
# #
# Copyright 2015 Anthony Scemama # Copyright 2015 Anthony Scemama
# #
@ -218,7 +218,7 @@ GENERATED_NINJA=generated.ninja
# Name of the auto-generated ninja file # Name of the auto-generated ninja file
rule create_generated rule create_generated
command = python ./ninja_ocaml.py command = python2 ./ninja_ocaml.py
description = Finding dependencies between modules description = Finding dependencies between modules
rule run_ninja rule run_ninja

1
ocaml/qmcchem.ml
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@ -8,6 +8,7 @@ let command =
"info" , Qmcchem_info.command ; "info" , Qmcchem_info.command ;
"md5" , Qmcchem_md5.command ; "md5" , Qmcchem_md5.command ;
"result", Qmcchem_result.command ; "result", Qmcchem_result.command ;
"result-pdmc", Qmcchem_result_pdmc.command ;
"run" , Qmcchem_run.command ; "run" , Qmcchem_run.command ;
"stop" , Qmcchem_stop.command ; "stop" , Qmcchem_stop.command ;
] ]

2
scripts/compile_irpf90.sh
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@ -33,7 +33,7 @@ then
IRPF90_FLAGS="${IRPF90_FLAGS} --ninja" IRPF90_FLAGS="${IRPF90_FLAGS} --ninja"
# Check IRPF90 version # Check IRPF90 version
if [[ $( ${IRPF90} -v | python -c "import sys ; print float(sys.stdin.read().rsplit('.',1)[0]) >= 1.6") == False ]] if [[ $( ${IRPF90} -v | python2 -c "import sys ; print float(sys.stdin.read().rsplit('.',1)[0]) >= 1.6") == False ]]
then then
echo "IRPF90 version >= 1.6 required" echo "IRPF90 version >= 1.6 required"
exit -1 exit -1

2
scripts/compile_ocaml_dep.sh
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@ -25,7 +25,7 @@ if [[ ${MD5} != ${REF} ]]
then then
echo ${MD5} > ${LSMD5_FILE} echo ${MD5} > ${LSMD5_FILE}
echo Finding dependencies in OCaml files echo Finding dependencies in OCaml files
python ./ninja_ocaml.py || exit -1 python2 ./ninja_ocaml.py || exit -1
fi fi

2
scripts/create_properties_ezfio.py
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@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
# #
# Creates the properties.config file in the EZFIO directory. This is # Creates the properties.config file in the EZFIO directory. This is
# done by reading all the properties written in the src/PROPERTIES # done by reading all the properties written in the src/PROPERTIES

2
scripts/create_properties_python.py
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@ -1,4 +1,4 @@
#!/usr/bin/python #!/usr/bin/env python2
import string import string
import os import os

4
src/PROPERTIES/properties.irp.f
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@ -1,4 +1,4 @@
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
import os import os
from properties import properties from properties import properties
root = os.environ['QMCCHEM_PATH'] root = os.environ['QMCCHEM_PATH']
@ -59,7 +59,7 @@ END_SHELL
! DIMENSIONS ! DIMENSIONS
!==========================================================================! !==========================================================================!
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
make_dims() make_dims()
END_SHELL END_SHELL

144
src/PROPERTIES/properties_energy.irp.f
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@ -172,14 +172,6 @@ BEGIN_PROVIDER [ double precision, dmc_zv_weight_half ]
dmc_zv_weight_half = 1.d0 dmc_zv_weight_half = 1.d0
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, E_loc_traj_size ]
implicit none
BEGIN_DOC
! Size of E_loc_traj
END_DOC
E_loc_traj_size = pdmc_projection(pdmc_n_diag)
END_PROVIDER
!==========================================================================! !==========================================================================!
! PROPERTIES ! ! PROPERTIES !
@ -272,13 +264,10 @@ BEGIN_PROVIDER [ double precision, E_loc ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_no_cusp_weight ] BEGIN_PROVIDER [ double precision, psi_nocusp_weight ]
psi_no_cusp_weight = 1.d0 psi_nocusp_weight = 1.d0
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_no_cusp_weight2 ]
psi_no_cusp_weight2 = 1.d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, E_loc_nocusp ] BEGIN_PROVIDER [ double precision, E_loc_nocusp ]
implicit none implicit none
@ -290,142 +279,59 @@ BEGIN_PROVIDER [ double precision, E_loc_nocusp ]
psi_cusp_inv = psi_value_inv psi_cusp_inv = psi_value_inv
do_nucl_fitcusp = .False. do_nucl_fitcusp = .False.
TOUCH do_nucl_fitcusp TOUCH do_nucl_fitcusp
psi_no_cusp_weight = psi_value * psi_cusp_inv psi_nocusp_weight = psi_value * psi_cusp_inv
psi_no_cusp_weight2 = psi_no_cusp_weight * psi_no_cusp_weight pdmc_norm_vmc_zv = psi_nocusp_weight
E_loc_nocusp = psi_no_cusp_weight * E_loc E_loc_nocusp = E_loc
do_nucl_fitcusp = .True. do_nucl_fitcusp = .True.
E_vmc_zv = E_loc_nocusp
TOUCH do_nucl_fitcusp TOUCH do_nucl_fitcusp
else else
E_loc_nocusp = E_loc E_loc_nocusp = E_loc
psi_no_cusp_weight = 1.d0 E_vmc_zv = E_loc
pdmc_norm_vmc_zv = psi_nocusp_weight
psi_nocusp_weight = 1.d0
endif endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, E_ref_zv ]
BEGIN_PROVIDER [ double precision, E_vmc_zv ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! E_loc - E_trial ! PDMC weight, computed in PDMC
END_DOC END_DOC
E_ref_zv = E_loc_nocusp E_vmc_zv = 0.d0
E_ref_zv_min = min(E_ref_zv,E_ref_zv_min)
E_ref_zv_max = max(E_ref_zv,E_ref_zv_max)
SOFT_TOUCH E_ref_zv_min E_ref_zv_max
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, E_loc_zv ] BEGIN_PROVIDER [ double precision, pdmc_norm_vmc_zv ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Estimate of the VMC energy in PDMC ! PDMC norm
END_DOC END_DOC
E_loc_zv = E_loc_nocusp * psi_no_cusp_weight * dmc_zv_weight pdmc_norm_vmc_zv = 1.d0
E_loc_zv_min = min(E_loc_zv,E_loc_zv_min)
E_loc_zv_max = max(E_loc_zv,E_loc_zv_max)
SOFT_TOUCH E_loc_zv_min E_loc_zv_max
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, pdmc_w ]
BEGIN_PROVIDER [ double precision, Weight_zv ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Average weight to go from PDMC to VMC ! PDMC weight, computed in PDMC
END_DOC END_DOC
Weight_zv = dmc_zv_weight pdmc_w = 1.d0
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, pdmc_norm ]
BEGIN_PROVIDER [ double precision, E_loc_traj, (E_loc_traj_size) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! E_loc_traj ! PDMC norm
END_DOC END_DOC
integer :: k,l pdmc_norm = 1.d0
do k=1,E_loc_traj_size
l = pdmc_projection_step(pdmc_n_diag)+k
if (l > pdmc_projection(pdmc_n_diag)) then
l = l - pdmc_projection(pdmc_n_diag)
endif
! E_loc_traj(k) = E_loc !_trajectory(l,pdmc_n_diag)
! E_loc_traj(k) += ( E_trial - E_loc_trajectory(l,pdmc_n_diag) ) *dmc_zv_weight
E_loc_traj(k) = E_loc_trajectory(l,pdmc_n_diag)
enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, E_loc_zv_traj ] BEGIN_PROVIDER [ double precision, pdmc_norm_nocusp ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Zero-variance parameter on E_loc ! PDMC norm
END_DOC END_DOC
integer :: k pdmc_norm_nocusp = 1.d0
E_loc_zv_traj = 0.d0
do k=1,pdmc_projection(pdmc_n_diag)
E_loc_zv_traj += E_loc !_trajectory(k,pdmc_n_diag)
E_loc_zv_traj += (E_trial - E_loc_trajectory(k,pdmc_n_diag)) * dmc_zv_weight
enddo
E_loc_zv_traj *= 1.d0/dble(pdmc_projection(pdmc_n_diag))
E_loc_zv_traj_min = min(E_loc_zv_traj,E_loc_zv_traj_min)
E_loc_zv_traj_max = max(E_loc_zv_traj,E_loc_zv_traj_max)
SOFT_TOUCH E_loc_zv_traj_min E_loc_zv_traj_max
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, E_pdmc ]
implicit none
BEGIN_DOC
! PDMC local energy
END_DOC
E_pdmc = E_loc* w_pdmc
! E_pdmc = E_loc* w_pdmc - (E_loc - E_trial)
! double precision :: delta, w
! integer, save :: istep=1
! double precision,save :: E0=0, Ezv
! istep = istep-1
! if (istep == 0) then
! istep = 1000
! E0 = E_loc
! Ezv = E_loc - E_trial
! endif
! E_pdmc = E0* w_pdmc - Ezv
END_PROVIDER
BEGIN_PROVIDER [ double precision, w_pdmc ]
implicit none
BEGIN_DOC
! PDMC local energy
END_DOC
double precision :: delta, w
integer, save :: istep=1
istep = istep-1
if (istep == 0) then
istep = 1000
w_pdmc = 1.d0
endif
delta = E_loc - E_ref
if (delta >= 0.d0) then
w = dexp(-time_step * delta)
else
w = 2.d0 - dexp(time_step * delta)
endif
w_pdmc = w * w_pdmc
END_PROVIDER

16
src/PROPERTIES/properties_general.irp.f
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@ -47,22 +47,6 @@ BEGIN_PROVIDER [ double precision, wf_extension ]
SOFT_TOUCH wf_extension_min wf_extension_max SOFT_TOUCH wf_extension_min wf_extension_max
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, pop_weight ]
implicit none
BEGIN_DOC
! Weight of the SRMC population
END_DOC
include '../types.F'
if (qmc_method == t_SRMC) then
pop_weight = srmc_pop_weight_mult
else if (qmc_method == t_PDMC) then
pop_weight = pdmc_pop_weight_mult(pdmc_n_diag)
endif
pop_weight_min = min(pop_weight,pop_weight_min)
pop_weight_max = max(pop_weight,pop_weight_max)
SOFT_TOUCH pop_weight_min pop_weight_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, drift_mod, (size_drift_mod) ] BEGIN_PROVIDER [ double precision, drift_mod, (size_drift_mod) ]
implicit none implicit none

2
src/SAMPLING/block.irp.f
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@ -1,6 +1,6 @@
! Providers of *_block_walk ! Providers of *_block_walk
!============================== !==============================
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """

8
src/SAMPLING/dmc_step.irp.f
View File

@ -1,6 +1,6 @@
! Providers of *_dmc_block_walk ! Providers of *_dmc_block_walk
!============================== !==============================
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
@ -67,7 +67,7 @@ END_SHELL
integer :: k, i_walk, i_step integer :: k, i_walk, i_step
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
if (calc_$X) then if (calc_$X) then
@ -150,7 +150,7 @@ END_SHELL
psi_value_save(i_walk) = psi_value psi_value_save(i_walk) = psi_value
E_loc_save(i_walk) = E_loc E_loc_save(i_walk) = E_loc
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
if (calc_$X) then if (calc_$X) then
@ -265,7 +265,7 @@ END_SHELL
factor = 1.d0/block_weight factor = 1.d0/block_weight
SOFT_TOUCH block_weight SOFT_TOUCH block_weight
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
if (calc_$X) then if (calc_$X) then

8
src/SAMPLING/fkmc_step.irp.f
View File

@ -1,6 +1,6 @@
! Providers of *_fkmc_block_walk ! Providers of *_fkmc_block_walk
!============================== !==============================
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
@ -77,7 +77,7 @@ END_SHELL
integer :: k, i_walk, i_step integer :: k, i_walk, i_step
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
if (calc_$X) then if (calc_$X) then
@ -173,7 +173,7 @@ END_SHELL
psi_value_save(i_walk) = psi_value psi_value_save(i_walk) = psi_value
E_loc_save(i_walk) = E_loc E_loc_save(i_walk) = E_loc
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
if (calc_$X) then if (calc_$X) then
@ -339,7 +339,7 @@ END_SHELL
factor = 1.d0/block_weight factor = 1.d0/block_weight
SOFT_TOUCH block_weight SOFT_TOUCH block_weight
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
if (calc_$X) then if (calc_$X) then

453
src/SAMPLING/pdmc_step.irp.f
View File

@ -1,6 +1,6 @@
! Providers of *_pdmc_block_walk ! Providers of *_pdmc_block_walk
!============================== !==============================
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
@ -8,283 +8,314 @@ t = """
&BEGIN_PROVIDER [ $T, $X_pdmc_block_walk_kahan $D2 ] &BEGIN_PROVIDER [ $T, $X_pdmc_block_walk_kahan $D2 ]
&BEGIN_PROVIDER [ $T, $X_2_pdmc_block_walk $D1 ] &BEGIN_PROVIDER [ $T, $X_2_pdmc_block_walk $D1 ]
&BEGIN_PROVIDER [ $T, $X_2_pdmc_block_walk_kahan $D2 ] &BEGIN_PROVIDER [ $T, $X_2_pdmc_block_walk_kahan $D2 ]
!&BEGIN_PROVIDER [ $T, $X_vmc_pdmc_block_walk $D1 ]
!&BEGIN_PROVIDER [ $T, $X_vmc_pdmc_block_walk_kahan $D2 ]
!&BEGIN_PROVIDER [ $T, $X_2_vmc_pdmc_block_walk $D1 ]
!&BEGIN_PROVIDER [ $T, $X_2_vmc_pdmc_block_walk_kahan $D2 ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! pdMC averages of $X. Computed in E_loc_pdmc_block_walk ! PDMC averages of $X. Computed in E_loc_pdmc_block_walk
END_DOC END_DOC
$X_pdmc_block_walk = 0.d0 $X_pdmc_block_walk = 0.d0
$X_pdmc_block_walk_kahan = 0.d0 $X_pdmc_block_walk_kahan = 0.d0
$X_2_pdmc_block_walk = 0.d0 $X_2_pdmc_block_walk = 0.d0
$X_2_pdmc_block_walk_kahan = 0.d0 $X_2_pdmc_block_walk_kahan = 0.d0
! $X_vmc_pdmc_block_walk = 0.d0
! $X_vmc_pdmc_block_walk_kahan = 0.d0
! $X_2_vmc_pdmc_block_walk = 0.d0
! $X_2_vmc_pdmc_block_walk_kahan = 0.d0
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ $T, $X_pdmc_trajectory $D3 ]
implicit none
BEGIN_DOC
! Value of $X along the PDMC trajectory
END_DOC
$X_pdmc_trajectory = 1.d0
END_PROVIDER
""" """
for p in properties: for p in properties:
if p[1] != 'e_loc': if p[1] != 'e_loc':
if p[2] == "": if p[2] == "":
D1 = "" D1 = ""
D2 = ", (3)" D2 = ", (3)"
D3 = ", (0:pdmc_n_projection_steps)"
else: else:
D1 = ", ("+p[2][1:-1]+")" D1 = ", ("+p[2][1:-1]+")"
D2 = ", ("+p[2][1:-1]+",3)" D2 = ", ("+p[2][1:-1]+",3)"
print t.replace("$X",p[1]).replace("$T",p[0]).replace("$D1",D1).replace("$D2",D2) D3 = ", ("+p[2][1:-1]+",0:pdmc_n_projection_steps)"
print t.replace("$X",p[1]).replace("$T",p[0]).replace("$D1",D1).replace("$D2",D2).replace("$D3",D3)
END_SHELL END_SHELL
BEGIN_PROVIDER [ double precision, E_loc_pdmc_trajectory, (0:pdmc_n_projection_steps) ]
E_loc_pdmc_trajectory = -huge(1.d0)
END_PROVIDER
BEGIN_PROVIDER [ double precision, E_loc_pdmc_block_walk ] BEGIN_PROVIDER [ double precision, E_loc_pdmc_block_walk ]
&BEGIN_PROVIDER [ double precision, E_loc_2_pdmc_block_walk ] &BEGIN_PROVIDER [ double precision, E_loc_2_pdmc_block_walk ]
&BEGIN_PROVIDER [ double precision, E_loc_pdmc_block_walk_kahan , (3) ] &BEGIN_PROVIDER [ double precision, E_loc_pdmc_block_walk_kahan , (3) ]
&BEGIN_PROVIDER [ double precision, E_loc_2_pdmc_block_walk_kahan, (3) ] &BEGIN_PROVIDER [ double precision, E_loc_2_pdmc_block_walk_kahan, (3) ]
!&BEGIN_PROVIDER [ double precision, E_loc_vmc_pdmc_block_walk ]
!&BEGIN_PROVIDER [ double precision, E_loc_2_vmc_pdmc_block_walk ]
!&BEGIN_PROVIDER [ double precision, E_loc_vmc_pdmc_block_walk_kahan , (3) ]
!&BEGIN_PROVIDER [ double precision, E_loc_2_vmc_pdmc_block_walk_kahan, (3) ]
implicit none implicit none
include '../types.F' include '../types.F'
BEGIN_DOC BEGIN_DOC
! Properties averaged over the block using the PDMC method ! Properties averaged over the block using the PDMC method
END_DOC END_DOC
real, allocatable :: elec_coord_tmp(:,:,:) integer :: i,j,l
integer :: mod_align double precision :: E_loc_save(4)
double precision :: E_loc_save(4,walk_num_dmc_max)
double precision :: psi_value_save(walk_num)
double precision :: psi_value_save_tmp(walk_num)
double precision :: pdmc_weight(walk_num)
double precision :: block_weight_vmc
double precision, allocatable :: psi_grad_psi_inv_save(:,:,:)
double precision, allocatable :: psi_grad_psi_inv_save_tmp(:,:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: psi_grad_psi_inv_save
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: psi_grad_psi_inv_save_tmp
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: E_loc_save !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: E_loc_save
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: psi_value_save
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: psi_value_save_tmp
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: pdmc_weight
allocate ( psi_grad_psi_inv_save(elec_num_8,3,walk_num) , &
psi_grad_psi_inv_save_tmp(elec_num_8,3,walk_num) , &
elec_coord_tmp(mod_align(elec_num+1),3,walk_num) )
psi_value_save = 0.d0
psi_value_save_tmp = 0.d0
pdmc_weight = 1.d0
! Initialization calc_pdmc_norm = .True.
if (vmc_algo /= t_Brownian) then calc_pdmc_norm_nocusp = .True.
call abrt(irp_here,'PDMC should run with Brownian algorithm')
endif
integer :: k, i_walk, i_step PROVIDE time_step
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
if (calc_$X) then if (calc_$X) then
!DIR$ VECTOR ALIGNED
$X_pdmc_block_walk = 0.d0 $X_pdmc_block_walk = 0.d0
!DIR$ VECTOR ALIGNED
$X_pdmc_block_walk_kahan = 0.d0 $X_pdmc_block_walk_kahan = 0.d0
!DIR$ VECTOR ALIGNED
$X_2_pdmc_block_walk = 0.d0 $X_2_pdmc_block_walk = 0.d0
!DIR$ VECTOR ALIGNED
$X_2_pdmc_block_walk_kahan = 0.d0 $X_2_pdmc_block_walk_kahan = 0.d0
! $X_vmc_pdmc_block_walk = 0.d0
! $X_vmc_pdmc_block_walk_kahan = 0.d0
! $X_2_vmc_pdmc_block_walk = 0.d0
! $X_2_vmc_pdmc_block_walk_kahan = 0.d0
$X_min = huge(1.)
$X_max =-huge(1.)
endif endif
""" """
for p in properties: for p in properties:
print t.replace("$X",p[1]) print t.replace("$X",p[1])
END_SHELL END_SHELL
logical :: loop block_weight = 0.d0
integer*8 :: cpu0, cpu1, cpu2, count_rate, count_max
loop = .True. ! CPU time at the beginning of the block
! --------------------------------------
integer*8 :: cpu0, cpu1, cpu2, count_rate, count_max
call system_clock(cpu0, count_rate, count_max) call system_clock(cpu0, count_rate, count_max)
cpu2 = cpu0 cpu2 = cpu0
block_weight = 0.d0
block_weight_vmc = 0.d0
real, external :: accep_rate
double precision :: delta, thr
thr = 2.d0/time_step_sq integer :: istep, istep_t_2
logical :: loop, first_loop
logical :: first_loop
first_loop = .True. first_loop = .True.
if (walk_num > 1) then loop = .True.
call abrt(irp_here,'walk_num > 1')
endif
integer :: info
! double precision :: H(0:pdmc_n_diag/2,0:pdmc_n_diag/2), S(0:pdmc_n_diag/2,0:pdmc_n_diag/2), w(0:pdmc_n_diag/2), work(3*pdmc_n_diag+1)
! H = 0.d0
! S = 0.d0
do while (loop)
i_walk = 1
if (.not.first_loop) then
integer :: i,j,l
do l=1,3 do l=1,3
do i=1,elec_num+1 do i=1,elec_num+1
elec_coord(i,l) = elec_coord_full(i,l,i_walk) elec_coord(i,l) = elec_coord_full(i,l,1)
enddo
do i=1,elec_num
psi_grad_psi_inv_x(i) = psi_grad_psi_inv_save(i,1,i_walk)
psi_grad_psi_inv_y(i) = psi_grad_psi_inv_save(i,2,i_walk)
psi_grad_psi_inv_z(i) = psi_grad_psi_inv_save(i,3,i_walk)
enddo
psi_value = psi_value_save(i_walk)
E_loc = E_loc_save(1,i_walk)
enddo
SOFT_TOUCH elec_coord psi_grad_psi_inv_x psi_grad_psi_inv_y psi_grad_psi_inv_z psi_value E_loc
else
do l=1,3
do i=1,elec_num+1
elec_coord(i,l) = elec_coord_full(i,l,i_walk)
enddo enddo
enddo enddo
TOUCH elec_coord TOUCH elec_coord
psi_value_save(i_walk) = psi_value E_loc_save = E_loc
E_loc_save(:,i_walk) = E_loc
do while (loop)
! istep_t_2 = pdmc_n_projection_steps/2
istep_t_2 = -1
! istep_t_2 = 0
do istep = 0, pdmc_n_projection_steps
istep_t_2 = istep_t_2+1
if (istep_t_2 > pdmc_n_projection_steps) then
istep_t_2 = 0
endif endif
! Brownian step
! -------------
double precision :: p,q double precision :: p,q
real :: delta_x real :: delta_x
logical :: accepted logical :: accepted
E_loc_save(4) = E_loc_save(3)
E_loc_save(3) = E_loc_save(2)
E_loc_save(2) = E_loc_save(1)
E_loc_save(1) = E_loc
call brownian_step(p,q,accepted,delta_x) call brownian_step(p,q,accepted,delta_x)
! if ( psi_value * psi_value_save(i_walk) >= 0.d0 ) then
!2 delta = (E_loc+E_loc_save(1,i_walk))*0.5d0
!3 delta = (5.d0 * E_loc + 8.d0 * E_loc_save(1,i_walk) - E_loc_save(2,i_walk))/12.d0
! delta = (9.d0*E_loc+19.d0*E_loc_save(1,i_walk)-5.d0*E_loc_save(2,i_walk)+E_loc_save(3,i_walk))*(1.d0/24.d0)
delta = -((-251.d0*E_loc)-646.d0*E_loc_save(1,i_walk)+264.d0*E_loc_save(2,i_walk)-&
106.d0*E_loc_save(3,i_walk)+19.d0*E_loc_save(4,i_walk))/720.d0
delta = (delta - E_ref)*p
if (delta >= 0.d0) then
pdmc_weight(i_walk) = dexp(-dtime_step*delta)
else
pdmc_weight(i_walk) = 2.d0-dexp(dtime_step*delta)
endif
elec_coord(elec_num+1,1) += p*time_step elec_coord(elec_num+1,1) += p*time_step
elec_coord(elec_num+1,2) = E_loc elec_coord(elec_num+1,2) = E_loc
elec_coord(elec_num+1,3) = pdmc_weight(i_walk) * pdmc_pop_weight_mult(pdmc_n_diag) elec_coord(elec_num+1,3) = 1.
do l=1,3
do i=1,elec_num+1
elec_coord_full(i,l,i_walk) = elec_coord(i,l)
enddo
enddo
do i=1,elec_num
psi_grad_psi_inv_save(i,1,i_walk) = psi_grad_psi_inv_x(i)
psi_grad_psi_inv_save(i,2,i_walk) = psi_grad_psi_inv_y(i)
psi_grad_psi_inv_save(i,3,i_walk) = psi_grad_psi_inv_z(i)
enddo
psi_value_save(i_walk) = psi_value psi_nocusp_weight_pdmc_trajectory(istep) = psi_nocusp_weight
if (accepted) then
E_loc_save(4,i_walk) = E_loc_save(3,i_walk) ! PDMC weight
E_loc_save(3,i_walk) = E_loc_save(2,i_walk) ! -----------
E_loc_save(2,i_walk) = E_loc_save(1,i_walk)
E_loc_save(1,i_walk) = E_loc double precision :: delta, w0, wt, w, w_prod
endif
if (calc_e_loc_zv) then ! if ( psi_value * psi_value_save >= 0.d0 ) then
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)) !2 delta = (E_loc+E_loc_save(1))*0.5d0
dmc_zv_weight_half = 1.d0/(pdmc_weight(i_walk)*pdmc_pop_weight_mult(pdmc_n_diag/2)) !3 delta = (5.d0 * E_loc + 8.d0 * E_loc_save(1) - E_loc_save(2))/12.d0
delta = (9.d0*E_loc+19.d0*E_loc_save(1)-5.d0*E_loc_save(2)+E_loc_save(3))/24.d0
!5 delta = -((-251.d0*E_loc)-646.d0*E_loc_save(1)+264.d0*E_loc_save(2)-&
!5 106.d0*E_loc_save(3)+19.d0*E_loc_save(4))/720.d0
delta = (delta - E_ref)*p
if (delta >= 0.d0) then
pdmc_w = dexp(-dtime_step*delta)
else else
dmc_zv_weight = 0.d0 pdmc_w = 2.d0 - dexp(dtime_step*delta)
dmc_zv_weight_half = 0.d0
endif endif
TOUCH dmc_zv_weight dmc_zv_weight_half E_loc_trajectory pdmc_w_pdmc_trajectory(istep) = 1.d0
endif w_prod = product(pdmc_w_pdmc_trajectory)
do k=1,pdmc_n_diag pdmc_w_pdmc_trajectory(istep) = pdmc_w
E_loc_trajectory(pdmc_projection_step(k),k) = E_loc
enddo
! do i=1,pdmc_n_diag+1 ! Observables
! E_loc_zv(i) = E_loc * pdmc_pop_weight_mult(i-1) * pdmc_weight(i_walk) * dmc_zv_weight + (E_trial-E_loc) * dmc_zv_weight ! -----------
! E_loc_zv(i+pdmc_n_diag+1) = pdmc_pop_weight_mult(i-1) * pdmc_weight(i_walk) * dmc_zv_weight
! enddo
BEGIN_SHELL [ /usr/bin/python ] double precision :: x, x2
integer :: jstep
block_weight += 1.d0
BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
if (calc_$X) then if (calc_$X) then
if ($nocusp) then
wt = psi_nocusp_weight_pdmc_trajectory(istep)
if (istep /= pdmc_n_projection_steps) then
jstep = istep + 1
else
jstep = 0
endif
w0 = psi_nocusp_weight_pdmc_trajectory(jstep)
else
w0 = 1.d0
wt = 1.d0
endif
$X_pdmc_trajectory($D3 istep) = $X
! Kahan's summation algorithm to compute these sums reducing the rounding error: ! Kahan's summation algorithm to compute these sums reducing the rounding error:
! $X_pdmc_block_walk += $X * pdmc_pop_weight_mult(pdmc_n_diag) * pdmc_weight(i_walk) ! $X_pdmc_block_walk $D1 += x
! $X_2_pdmc_block_walk += $X_2 * pdmc_pop_weight_mult(pdmc_n_diag) * pdmc_weight(i_walk) ! $X_2_pdmc_block_walk $D1 += x_2
! see http://en.wikipedia.org/wiki/Kahan_summation_algorithm ! see http://en.wikipedia.org/wiki/Kahan_summation_algorithm
$X_pdmc_block_walk_kahan($D2 3) = $X * pdmc_pop_weight_mult(pdmc_n_diag) * pdmc_weight(i_walk) - $X_pdmc_block_walk_kahan($D2 1) ! PDMC observables
$X_pdmc_block_walk_kahan($D2 3) = $X_pdmc_trajectory($D3 istep_t_2) * w0 * wt * w_prod - $X_pdmc_block_walk_kahan($D2 1)
$X_pdmc_block_walk_kahan($D2 2) = $X_pdmc_block_walk $D1 + $X_pdmc_block_walk_kahan($D2 3) $X_pdmc_block_walk_kahan($D2 2) = $X_pdmc_block_walk $D1 + $X_pdmc_block_walk_kahan($D2 3)
$X_pdmc_block_walk_kahan($D2 1) = ($X_pdmc_block_walk_kahan($D2 2) - $X_pdmc_block_walk $D1 ) & $X_pdmc_block_walk_kahan($D2 1) = ($X_pdmc_block_walk_kahan($D2 2) - $X_pdmc_block_walk $D1 ) &
- $X_pdmc_block_walk_kahan($D2 3) - $X_pdmc_block_walk_kahan($D2 3)
$X_pdmc_block_walk $D1 = $X_pdmc_block_walk_kahan($D2 2) $X_pdmc_block_walk $D1 = $X_pdmc_block_walk_kahan($D2 2)
$X_2_pdmc_block_walk_kahan($D2 3) = $X_2 * pdmc_pop_weight_mult(pdmc_n_diag) * pdmc_weight(i_walk) - $X_2_pdmc_block_walk_kahan($D2 1) $X_2_pdmc_block_walk_kahan($D2 3) = ($X_pdmc_trajectory($D3 istep_t_2) * w0 * wt * w_prod)**2 - $X_2_pdmc_block_walk_kahan($D2 1)
$X_2_pdmc_block_walk_kahan($D2 2) = $X_2_pdmc_block_walk $D1 + $X_2_pdmc_block_walk_kahan($D2 3) $X_2_pdmc_block_walk_kahan($D2 2) = $X_2_pdmc_block_walk $D1 + $X_2_pdmc_block_walk_kahan($D2 3)
$X_2_pdmc_block_walk_kahan($D2 1) = ($X_2_pdmc_block_walk_kahan($D2 2) - $X_2_pdmc_block_walk $D1 ) & $X_2_pdmc_block_walk_kahan($D2 1) = ($X_2_pdmc_block_walk_kahan($D2 2) - $X_2_pdmc_block_walk $D1 ) &
- $X_2_pdmc_block_walk_kahan($D2 3) - $X_2_pdmc_block_walk_kahan($D2 3)
$X_2_pdmc_block_walk $D1 = $X_2_pdmc_block_walk_kahan($D2 2) $X_2_pdmc_block_walk $D1 = $X_2_pdmc_block_walk_kahan($D2 2)
! ! VMC observables
!
! $X_vmc_pdmc_block_walk_kahan($D2 3) = $X_pdmc_trajectory($D3 istep_t_2) * wt * wt - $X_vmc_pdmc_block_walk_kahan($D2 1)
! $X_vmc_pdmc_block_walk_kahan($D2 2) = $X_vmc_pdmc_block_walk $D1 + $X_vmc_pdmc_block_walk_kahan($D2 3)
! $X_vmc_pdmc_block_walk_kahan($D2 1) = ($X_vmc_pdmc_block_walk_kahan($D2 2) - $X_vmc_pdmc_block_walk $D1 ) &
! - $X_vmc_pdmc_block_walk_kahan($D2 3)
! $X_vmc_pdmc_block_walk $D1 = $X_vmc_pdmc_block_walk_kahan($D2 2)
!
!
! $X_2_vmc_pdmc_block_walk_kahan($D2 3) = $X_pdmc_trajectory($D3 istep_t_2)**2 * wt * wt - $X_2_vmc_pdmc_block_walk_kahan($D2 1)
! $X_2_vmc_pdmc_block_walk_kahan($D2 2) = $X_2_vmc_pdmc_block_walk $D1 + $X_2_vmc_pdmc_block_walk_kahan($D2 3)
! $X_2_vmc_pdmc_block_walk_kahan($D2 1) = ($X_2_vmc_pdmc_block_walk_kahan($D2 2) - $X_2_vmc_pdmc_block_walk $D1 ) &
! - $X_2_vmc_pdmc_block_walk_kahan($D2 3)
! $X_2_vmc_pdmc_block_walk $D1 = $X_2_vmc_pdmc_block_walk_kahan($D2 2)
endif endif
""" """
for p in properties: for p in properties:
if "vmc_zv" not in p[1]:
if p[2] == "": if p[2] == "":
D1 = "" D1 = ""
D2 = "" D2 = ""
D3 = ""
else: else:
D1 = "("+":"*(p[2].count(',')+1)+")" D1 = "("+":"*(p[2].count(',')+1)+")"
D2 = ":"*(p[2].count(',')+1)+"," D2 = ":"*(p[2].count(',')+1)+","
print t.replace("$X",p[1]).replace("$D1",D1).replace("$D2",D2) D3 = ":"*(p[2].count(',')+1)+","
if 'nocusp' in p[1]:
nocusp = '.True.'
else:
nocusp = '.False.'
print t.replace("$X",p[1]).replace("$D1",D1).replace("$D2",D2).replace("$D3",D3).replace("$nocusp",nocusp)
END_SHELL END_SHELL
block_weight += pdmc_pop_weight_mult(pdmc_n_diag) * pdmc_weight(i_walk) BEGIN_SHELL [ /usr/bin/env python2 ]
block_weight_vmc += 1.d0 from properties import *
t = """
pdmc_pop_weight_mult(0) = 1.d0/pdmc_weight(i_walk) if (calc_$X) then
! do k=0,pdmc_n_diag/2
! do l=0,pdmc_n_diag/2
! H(k,l) += E_loc*pdmc_pop_weight_mult(k+l) * pdmc_weight(i_walk)
! S(k,l) += pdmc_pop_weight_mult(k+l) * pdmc_weight(i_walk)
! enddo
! enddo
! H = H + (E_trial - E_loc)
! else if ($nocusp) then
! pdmc_weight(i_walk) = 1.d0 wt = psi_nocusp_weight_pdmc_trajectory(istep_t_2)
! pdmc_pop_weight(:,:) = 1.d0
! 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
pdmc_projection_step(k) = mod(pdmc_projection_step(k),pdmc_projection(k))+1
else else
pdmc_projection_step(k) = 1 wt = 1.d0
endif endif
! Eventually, recompute the weight of the population $X_pdmc_trajectory($D3 istep) = $X
if (pdmc_projection_step(k) == 1) then
pdmc_pop_weight_mult(k) = 1.d0
do l=1,pdmc_projection(k) ! Kahan's summation algorithm to compute these sums reducing the rounding error:
pdmc_pop_weight_mult(k) *= pdmc_pop_weight(l,k) ! $X_pdmc_block_walk $D1 += x
enddo ! $X_2_pdmc_block_walk $D1 += x_2
! see http://en.wikipedia.org/wiki/Kahan_summation_algorithm
! PDMC observables
$X_pdmc_block_walk_kahan($D2 3) = $X_pdmc_trajectory($D3 istep_t_2) * wt * wt - $X_pdmc_block_walk_kahan($D2 1)
$X_pdmc_block_walk_kahan($D2 2) = $X_pdmc_block_walk $D1 + $X_pdmc_block_walk_kahan($D2 3)
$X_pdmc_block_walk_kahan($D2 1) = ($X_pdmc_block_walk_kahan($D2 2) - $X_pdmc_block_walk $D1 ) &
- $X_pdmc_block_walk_kahan($D2 3)
$X_pdmc_block_walk $D1 = $X_pdmc_block_walk_kahan($D2 2)
$X_2_pdmc_block_walk_kahan($D2 3) = ($X_pdmc_trajectory($D3 istep_t_2) * wt * wt )**2 - $X_2_pdmc_block_walk_kahan($D2 1)
$X_2_pdmc_block_walk_kahan($D2 2) = $X_2_pdmc_block_walk $D1 + $X_2_pdmc_block_walk_kahan($D2 3)
$X_2_pdmc_block_walk_kahan($D2 1) = ($X_2_pdmc_block_walk_kahan($D2 2) - $X_2_pdmc_block_walk $D1 ) &
- $X_2_pdmc_block_walk_kahan($D2 3)
$X_2_pdmc_block_walk $D1 = $X_2_pdmc_block_walk_kahan($D2 2)
endif endif
"""
for p in properties:
if "vmc_zv" in p[1]:
if p[2] == "":
D1 = ""
D2 = ""
D3 = ""
else:
D1 = "("+":"*(p[2].count(',')+1)+")"
D2 = ":"*(p[2].count(',')+1)+","
D3 = ":"*(p[2].count(',')+1)+","
if 'nocusp' in p[1]:
nocusp = '.True.'
else:
nocusp = '.False.'
print t.replace("$X",p[1]).replace("$D1",D1).replace("$D2",D2).replace("$D3",D3).replace("$nocusp",nocusp)
! Remove contribution of the old value of the weight at the new END_SHELL
! projection step
pdmc_pop_weight_mult(k) *= 1.d0/pdmc_pop_weight(pdmc_projection_step(k),k)
pdmc_pop_weight(pdmc_projection_step(k),k) = pdmc_weight(i_walk)/dble(walk_num)
! Update the running population weight end do ! istep
pdmc_pop_weight_mult(k) *= pdmc_pop_weight(pdmc_projection_step(k),k)
enddo
call system_clock(cpu1, count_rate, count_max) call system_clock(cpu1, count_rate, count_max)
@ -299,70 +330,40 @@ END_SHELL
cpu2 = cpu1 cpu2 = cpu1
endif endif
SOFT_TOUCH elec_coord_full pdmc_pop_weight_mult enddo ! while (loop)
first_loop = .False.
do l=1,3
do i=1,elec_num+1
elec_coord_full(i,l,1) = elec_coord(i,l)
enddo enddo
enddo
double precision :: factor double precision :: factor
factor = 1.d0/block_weight factor = 1.d0/block_weight
SOFT_TOUCH block_weight
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
if (calc_$X) then if (calc_$X) then
$X_pdmc_block_walk *= factor $X_pdmc_block_walk *= factor
$X_2_pdmc_block_walk *= factor $X_2_pdmc_block_walk *= factor
! $X_vmc_pdmc_block_walk *= factor
! $X_2_vmc_pdmc_block_walk *= factor
endif endif
""" """
for p in properties: for p in properties:
# if p[1] in [ "pdmc_norm", "e_loc"]:
print t.replace("$X",p[1]) print t.replace("$X",p[1])
END_SHELL END_SHELL
!if (calc_e_loc_zv) then SOFT_TOUCH elec_coord_full block_weight
! factor = block_weight/block_weight_vmc
! E_loc_zv_pdmc_block_walk *= factor
! E_loc_zv_pdmc_block_walk = E_trial + E_loc_pdmc_block_walk - E_loc_zv_pdmc_block_walk
! E_loc_zv_2_pdmc_block_walk *= factor
! E_loc_zv_2_pdmc_block_walk = E_trial*E_trial*block_weight_vmc/block_weight ! Approximation
!endif
! H(0,0) = H(3,3)
! H(1,0) = H(4,3)
! H(0,1) = H(3,4)
! H(1,1) = H(4,4)
! S(0,0) = S(3,3)
! S(1,0) = S(4,3)
! S(0,1) = S(3,4)
! S(1,1) = S(4,4)
!
! print *, H(0,0)/S(0,0)
! print *, H(1,1)/S(1,1)
! print *, ''
!
! call dsygv(1, 'N', 'U', pdmc_n_diag/2+1, H, pdmc_n_diag/2+1, S, pdmc_n_diag/2+1, w, work, 3*(pdmc_n_diag+1), info)
! call dsygv(1, 'N', 'U', 2, H, pdmc_n_diag/2+1, S, pdmc_n_diag/2+1, w, work, 3*(pdmc_n_diag+1), info)
! E_loc_zv_diag_pdmc_block_walk = w(0)
! print *, w
deallocate ( elec_coord_tmp, psi_grad_psi_inv_save, psi_grad_psi_inv_save_tmp )
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, E_loc_trajectory, (0:pdmc_projection(pdmc_n_diag)+1,pdmc_n_diag) ]
implicit none
BEGIN_DOC
! Local energies along the trajectory
END_DOC
E_loc_trajectory(:,:) = E_trial
END_PROVIDER
BEGIN_PROVIDER [ integer, pdmc_projection, (pdmc_n_diag) ] BEGIN_PROVIDER [ integer, pdmc_n_projection_steps ]
&BEGIN_PROVIDER [ integer, pdmc_projection_step, (pdmc_n_diag) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Number of projection steps for PDMC ! Number of projection steps for PDMC
@ -370,38 +371,6 @@ END_PROVIDER
real :: pdmc_projection_time real :: pdmc_projection_time
pdmc_projection_time = 1. pdmc_projection_time = 1.
call get_simulation_srmc_projection_time(pdmc_projection_time) call get_simulation_srmc_projection_time(pdmc_projection_time)
pdmc_projection(pdmc_n_diag) = int( pdmc_projection_time/time_step) pdmc_n_projection_steps = int( pdmc_projection_time/time_step) + 1
integer :: k
do k=1,pdmc_n_diag-1
pdmc_projection(k) = k*pdmc_projection(pdmc_n_diag)/pdmc_n_diag
enddo
pdmc_projection_step(:) = 0
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, pdmc_pop_weight, (0:pdmc_projection(pdmc_n_diag)+1,pdmc_n_diag) ]
implicit none
BEGIN_DOC
! Population weight of PDMC
END_DOC
pdmc_pop_weight(:,:) = 1.d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, pdmc_pop_weight_mult, (0:pdmc_n_diag) ]
implicit none
BEGIN_DOC
! Population weight of PDMC
END_DOC
pdmc_pop_weight_mult(:) = 1.d0
END_PROVIDER
BEGIN_PROVIDER [ integer, pdmc_n_diag ]
implicit none
BEGIN_DOC
! Size of the matrix to diagonalize
END_DOC
pdmc_n_diag = 1
END_PROVIDER

23
src/SAMPLING/srmc_step.irp.f
View File

@ -1,6 +1,6 @@
! Providers of *_srmc_block_walk ! Providers of *_srmc_block_walk
!============================== !==============================
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
@ -73,7 +73,7 @@ END_SHELL
integer :: k, i_walk, i_step integer :: k, i_walk, i_step
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
if (calc_$X) then if (calc_$X) then
@ -210,17 +210,9 @@ END_SHELL
E_loc_save(2,i_walk) = E_loc_save(1,i_walk) E_loc_save(2,i_walk) = E_loc_save(1,i_walk)
E_loc_save(1,i_walk) = E_loc E_loc_save(1,i_walk) = E_loc
endif endif
if (calc_e_loc_zv) then
if (dabs(srmc_weight(i_walk)*srmc_pop_weight_mult) > 1.d-15) then
dmc_zv_weight = 1.d0/(srmc_weight(i_walk)*srmc_pop_weight_mult)
else
dmc_zv_weight = 0.d0
endif
TOUCH dmc_zv_weight
endif
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
if (calc_$X) then if (calc_$X) then
@ -353,7 +345,7 @@ END_SHELL
factor = 1.d0/block_weight factor = 1.d0/block_weight
SOFT_TOUCH block_weight SOFT_TOUCH block_weight
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
if (calc_$X) then if (calc_$X) then
@ -365,13 +357,6 @@ for p in properties:
print t.replace("$X",p[1]) print t.replace("$X",p[1])
END_SHELL END_SHELL
if (calc_e_loc_zv) then
factor = block_weight/block_weight_vmc
E_loc_zv_srmc_block_walk *= factor
E_loc_zv_srmc_block_walk = E_trial + E_loc_srmc_block_walk - E_loc_zv_srmc_block_walk
E_loc_zv_2_srmc_block_walk *= factor
E_loc_zv_2_srmc_block_walk = E_trial*E_trial*block_weight_vmc/block_weight ! Approximation
endif
deallocate ( elec_coord_tmp, psi_grad_psi_inv_save, psi_grad_psi_inv_save_tmp ) deallocate ( elec_coord_tmp, psi_grad_psi_inv_save, psi_grad_psi_inv_save_tmp )
END_PROVIDER END_PROVIDER

11
src/SAMPLING/vmc_step.irp.f
View File

@ -1,6 +1,6 @@
! Providers of *_vmc_block_walk ! Providers of *_vmc_block_walk
!============================== !==============================
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
@ -39,7 +39,7 @@ END_SHELL
PROVIDE time_step PROVIDE time_step
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
if (calc_$X) then if (calc_$X) then
@ -93,7 +93,7 @@ END_SHELL
block_weight += 1.d0 block_weight += 1.d0
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
t = """ t = """
if (calc_$X) then if (calc_$X) then
@ -152,8 +152,7 @@ END_SHELL
double precision :: factor double precision :: factor
factor = 1.d0/block_weight factor = 1.d0/block_weight
SOFT_TOUCH block_weight BEGIN_SHELL [ /usr/bin/env python2 ]
BEGIN_SHELL [ /usr/bin/python ]
from properties import * from properties import *
t = """ t = """
if (calc_$X) then if (calc_$X) then
@ -165,7 +164,7 @@ for p in properties:
print t.replace("$X",p[1]) print t.replace("$X",p[1])
END_SHELL END_SHELL
SOFT_TOUCH elec_coord_full SOFT_TOUCH elec_coord_full block_weight
END_PROVIDER END_PROVIDER

2
src/TOOLS/random.irp.f
View File

@ -54,7 +54,7 @@ BEGIN_PROVIDER [ integer*8, seed, (5) ]
double precision :: r double precision :: r
integer*8 :: pid8 integer*8 :: pid8
read(current_PID,*) pid8 read(current_PID,*) pid8
pid8 = iand( ishft(pid8, 32), pid8) pid8 = iand( ishft(pid8, 31), pid8)
do i=1,12 do i=1,12
clock(i) = i clock(i) = i
enddo enddo

2
src/ZMQ/qmc.irp.f
View File

@ -101,7 +101,7 @@ subroutine run_qmc(cpu0)
call zmq_send_real(msg,elec_coord_full,size(elec_coord_full)) call zmq_send_real(msg,elec_coord_full,size(elec_coord_full))
endif endif
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import * from properties import *
derivlist = [] derivlist = []

2
src/ezfio_interface.irp.f
View File

@ -1,4 +1,4 @@
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
data = [ \ data = [ \
("electrons_elec_coord_pool_size" , "integer" , "" ), ("electrons_elec_coord_pool_size" , "integer" , "" ),

2
src/properties.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/python #!/usr/bin/env python2
import string import string
import os import os