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mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-12-03 11:08:24 +01:00

Works with gfortran. Fixed ezfio.ml compiling problem.

This commit is contained in:
Anthony Scemama 2015-12-29 00:48:17 +01:00
parent ca07066e06
commit a15f3ae2b1
14 changed files with 219 additions and 684 deletions

13
.gitignore vendored Normal file
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@ -0,0 +1,13 @@
.ninja_deps
.ninja_log
EZFIO
install/Downloads
install/_build
lib
irpf90
qmcchemrc
make.config
src/ZMQ/f77_zmq.h
ezfio_config/properties.config
bin/

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@ -18,7 +18,25 @@ then
fi
touch _build/ninja.ok
fi
touch "${QMCCHEM_PATH}"/{src,ocaml}/ls_md5
touch "${QMCCHEM_PATH}"/{src,ocaml}/.ls_md5
exec "${QMCCHEM_PATH}"/bin/ninja "$@"
if [[ ! -f make.config ]]
then
which ifort > /dev/null
if [[ $? ]]
then
cp make.config.ifort make.config
else
cp make.config.gfortran make.config
fi
fi
echo "====================================================================="
echo "Configuration OK."
echo "Now, source the qmcchemrc file:"
echo ""
echo "source qmcchemrc"
echo ""
echo "====================================================================="

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@ -20,7 +20,7 @@ rule download
rule install
command = ./scripts/install_${target}.sh > _build/${target}.log 2>&1 && touch _build/${target}.ok || cat _build/${target}.log
description = Installing ${descr} | tail -f install/_build/${target}.log
description = Installing ${descr} | tail -f install/_build/${target}.log
# Builds

18
make.config.gfortran Normal file
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@ -0,0 +1,18 @@
# CPU type
## ALIGNMENT
CPU_TYPE="-mavx"
## FORTRAN compiler
FC="gfortran -ffree-line-length-none"
NINJA="ninja"
FCFLAGS="-O2 -g ${CPU_TYPE}"
LIB="-lblas -llapack"
## IRPF90
IRPF90="${QMCCHEM_PATH}/bin/irpf90"
IRPF90_FLAGS="--align=16"
export FC NINJA FCFLAGS LIB IRPF90 IRPF90_FLAGS

12
ocaml/.gitignore vendored Normal file
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@ -0,0 +1,12 @@
*.cmi
*.cmx
*.o
ezfio.ml
Qptypes.ml
.ls_md5
.ninja_deps
.ninja_log
generated.ninja
qmcchem
qptypes_generator

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@ -1,629 +0,0 @@
(* File generated by ${QMCCHEM_PATH}/src/create_properties.py. Do not
modify here
*)
type t =
| Cpu
| Wall
| Accep
| D_var_jast_a_up_dn
| D_var_jast_a_up_up
| D_var_jast_b_up_dn
| D_var_jast_b_up_up
| D_var_jast_core_a1
| D_var_jast_core_b1
| D_var_jast_een_e_a
| D_var_jast_een_e_b
| D_var_jast_een_n
| D_var_jast_pen
| Density1d
| Dipole
| Drift_mod
| E_kin
| E_loc
| E_loc_one
| E_loc_per_electron
| E_loc_split_core
| E_loc_two
| E_nucl
| E_pot
| E_pot_one
| N_s_inverted
| N_s_updated
| N_s_updates
| Voronoi_charges
| Voronoi_charges_covariance
| Voronoi_dipoles
| Wf_extension
| D_var_jast_a_up_dn_qmcvar
| D_var_jast_a_up_up_qmcvar
| D_var_jast_b_up_dn_qmcvar
| D_var_jast_b_up_up_qmcvar
| D_var_jast_core_a1_qmcvar
| D_var_jast_core_b1_qmcvar
| D_var_jast_een_e_a_qmcvar
| D_var_jast_een_e_b_qmcvar
| D_var_jast_een_n_qmcvar
| D_var_jast_pen_qmcvar
| Density1d_qmcvar
| Dipole_qmcvar
| Drift_mod_qmcvar
| E_kin_qmcvar
| E_loc_qmcvar
| E_loc_one_qmcvar
| E_loc_per_electron_qmcvar
| E_loc_split_core_qmcvar
| E_loc_two_qmcvar
| E_nucl_qmcvar
| E_pot_qmcvar
| E_pot_one_qmcvar
| N_s_inverted_qmcvar
| N_s_updated_qmcvar
| N_s_updates_qmcvar
| Voronoi_charges_qmcvar
| Voronoi_charges_covariance_qmcvar
| Voronoi_dipoles_qmcvar
| Wf_extension_qmcvar
;;
let calc = function
| Cpu
| Wall
| Accep -> true
| D_var_jast_a_up_dn
| D_var_jast_a_up_dn_qmcvar ->
begin
if (Ezfio.has_properties_d_var_jast_a_up_dn ()) then
Ezfio.get_properties_d_var_jast_a_up_dn ()
else
false
end
| D_var_jast_a_up_up
| D_var_jast_a_up_up_qmcvar ->
begin
if (Ezfio.has_properties_d_var_jast_a_up_up ()) then
Ezfio.get_properties_d_var_jast_a_up_up ()
else
false
end
| D_var_jast_b_up_dn
| D_var_jast_b_up_dn_qmcvar ->
begin
if (Ezfio.has_properties_d_var_jast_b_up_dn ()) then
Ezfio.get_properties_d_var_jast_b_up_dn ()
else
false
end
| D_var_jast_b_up_up
| D_var_jast_b_up_up_qmcvar ->
begin
if (Ezfio.has_properties_d_var_jast_b_up_up ()) then
Ezfio.get_properties_d_var_jast_b_up_up ()
else
false
end
| D_var_jast_core_a1
| D_var_jast_core_a1_qmcvar ->
begin
if (Ezfio.has_properties_d_var_jast_core_a1 ()) then
Ezfio.get_properties_d_var_jast_core_a1 ()
else
false
end
| D_var_jast_core_b1
| D_var_jast_core_b1_qmcvar ->
begin
if (Ezfio.has_properties_d_var_jast_core_b1 ()) then
Ezfio.get_properties_d_var_jast_core_b1 ()
else
false
end
| D_var_jast_een_e_a
| D_var_jast_een_e_a_qmcvar ->
begin
if (Ezfio.has_properties_d_var_jast_een_e_a ()) then
Ezfio.get_properties_d_var_jast_een_e_a ()
else
false
end
| D_var_jast_een_e_b
| D_var_jast_een_e_b_qmcvar ->
begin
if (Ezfio.has_properties_d_var_jast_een_e_b ()) then
Ezfio.get_properties_d_var_jast_een_e_b ()
else
false
end
| D_var_jast_een_n
| D_var_jast_een_n_qmcvar ->
begin
if (Ezfio.has_properties_d_var_jast_een_n ()) then
Ezfio.get_properties_d_var_jast_een_n ()
else
false
end
| D_var_jast_pen
| D_var_jast_pen_qmcvar ->
begin
if (Ezfio.has_properties_d_var_jast_pen ()) then
Ezfio.get_properties_d_var_jast_pen ()
else
false
end
| Density1d
| Density1d_qmcvar ->
begin
if (Ezfio.has_properties_density1d ()) then
Ezfio.get_properties_density1d ()
else
false
end
| Dipole
| Dipole_qmcvar ->
begin
if (Ezfio.has_properties_dipole ()) then
Ezfio.get_properties_dipole ()
else
false
end
| Drift_mod
| Drift_mod_qmcvar ->
begin
if (Ezfio.has_properties_drift_mod ()) then
Ezfio.get_properties_drift_mod ()
else
false
end
| E_kin
| E_kin_qmcvar ->
begin
if (Ezfio.has_properties_e_kin ()) then
Ezfio.get_properties_e_kin ()
else
false
end
| E_loc
| E_loc_qmcvar ->
begin
if (Ezfio.has_properties_e_loc ()) then
Ezfio.get_properties_e_loc ()
else
true
end
| E_loc_one
| E_loc_one_qmcvar ->
begin
if (Ezfio.has_properties_e_loc_one ()) then
Ezfio.get_properties_e_loc_one ()
else
false
end
| E_loc_per_electron
| E_loc_per_electron_qmcvar ->
begin
if (Ezfio.has_properties_e_loc_per_electron ()) then
Ezfio.get_properties_e_loc_per_electron ()
else
false
end
| E_loc_split_core
| E_loc_split_core_qmcvar ->
begin
if (Ezfio.has_properties_e_loc_split_core ()) then
Ezfio.get_properties_e_loc_split_core ()
else
false
end
| E_loc_two
| E_loc_two_qmcvar ->
begin
if (Ezfio.has_properties_e_loc_two ()) then
Ezfio.get_properties_e_loc_two ()
else
false
end
| E_nucl
| E_nucl_qmcvar ->
begin
if (Ezfio.has_properties_e_nucl ()) then
Ezfio.get_properties_e_nucl ()
else
false
end
| E_pot
| E_pot_qmcvar ->
begin
if (Ezfio.has_properties_e_pot ()) then
Ezfio.get_properties_e_pot ()
else
false
end
| E_pot_one
| E_pot_one_qmcvar ->
begin
if (Ezfio.has_properties_e_pot_one ()) then
Ezfio.get_properties_e_pot_one ()
else
false
end
| N_s_inverted
| N_s_inverted_qmcvar ->
begin
if (Ezfio.has_properties_n_s_inverted ()) then
Ezfio.get_properties_n_s_inverted ()
else
false
end
| N_s_updated
| N_s_updated_qmcvar ->
begin
if (Ezfio.has_properties_n_s_updated ()) then
Ezfio.get_properties_n_s_updated ()
else
false
end
| N_s_updates
| N_s_updates_qmcvar ->
begin
if (Ezfio.has_properties_n_s_updates ()) then
Ezfio.get_properties_n_s_updates ()
else
false
end
| Voronoi_charges
| Voronoi_charges_qmcvar ->
begin
if (Ezfio.has_properties_voronoi_charges ()) then
Ezfio.get_properties_voronoi_charges ()
else
false
end
| Voronoi_charges_covariance
| Voronoi_charges_covariance_qmcvar ->
begin
if (Ezfio.has_properties_voronoi_charges_covariance ()) then
Ezfio.get_properties_voronoi_charges_covariance ()
else
false
end
| Voronoi_dipoles
| Voronoi_dipoles_qmcvar ->
begin
if (Ezfio.has_properties_voronoi_dipoles ()) then
Ezfio.get_properties_voronoi_dipoles ()
else
false
end
| Wf_extension
| Wf_extension_qmcvar ->
begin
if (Ezfio.has_properties_wf_extension ()) then
Ezfio.get_properties_wf_extension ()
else
false
end
;;
let u _ = ();;
let set_calc = function
| Cpu
| Wall
| Accep -> u
| D_var_jast_a_up_dn
| D_var_jast_a_up_dn_qmcvar ->
Ezfio.set_properties_d_var_jast_a_up_dn
| D_var_jast_a_up_up
| D_var_jast_a_up_up_qmcvar ->
Ezfio.set_properties_d_var_jast_a_up_up
| D_var_jast_b_up_dn
| D_var_jast_b_up_dn_qmcvar ->
Ezfio.set_properties_d_var_jast_b_up_dn
| D_var_jast_b_up_up
| D_var_jast_b_up_up_qmcvar ->
Ezfio.set_properties_d_var_jast_b_up_up
| D_var_jast_core_a1
| D_var_jast_core_a1_qmcvar ->
Ezfio.set_properties_d_var_jast_core_a1
| D_var_jast_core_b1
| D_var_jast_core_b1_qmcvar ->
Ezfio.set_properties_d_var_jast_core_b1
| D_var_jast_een_e_a
| D_var_jast_een_e_a_qmcvar ->
Ezfio.set_properties_d_var_jast_een_e_a
| D_var_jast_een_e_b
| D_var_jast_een_e_b_qmcvar ->
Ezfio.set_properties_d_var_jast_een_e_b
| D_var_jast_een_n
| D_var_jast_een_n_qmcvar ->
Ezfio.set_properties_d_var_jast_een_n
| D_var_jast_pen
| D_var_jast_pen_qmcvar ->
Ezfio.set_properties_d_var_jast_pen
| Density1d
| Density1d_qmcvar ->
Ezfio.set_properties_density1d
| Dipole
| Dipole_qmcvar ->
Ezfio.set_properties_dipole
| Drift_mod
| Drift_mod_qmcvar ->
Ezfio.set_properties_drift_mod
| E_kin
| E_kin_qmcvar ->
Ezfio.set_properties_e_kin
| E_loc
| E_loc_qmcvar ->
Ezfio.set_properties_e_loc
| E_loc_one
| E_loc_one_qmcvar ->
Ezfio.set_properties_e_loc_one
| E_loc_per_electron
| E_loc_per_electron_qmcvar ->
Ezfio.set_properties_e_loc_per_electron
| E_loc_split_core
| E_loc_split_core_qmcvar ->
Ezfio.set_properties_e_loc_split_core
| E_loc_two
| E_loc_two_qmcvar ->
Ezfio.set_properties_e_loc_two
| E_nucl
| E_nucl_qmcvar ->
Ezfio.set_properties_e_nucl
| E_pot
| E_pot_qmcvar ->
Ezfio.set_properties_e_pot
| E_pot_one
| E_pot_one_qmcvar ->
Ezfio.set_properties_e_pot_one
| N_s_inverted
| N_s_inverted_qmcvar ->
Ezfio.set_properties_n_s_inverted
| N_s_updated
| N_s_updated_qmcvar ->
Ezfio.set_properties_n_s_updated
| N_s_updates
| N_s_updates_qmcvar ->
Ezfio.set_properties_n_s_updates
| Voronoi_charges
| Voronoi_charges_qmcvar ->
Ezfio.set_properties_voronoi_charges
| Voronoi_charges_covariance
| Voronoi_charges_covariance_qmcvar ->
Ezfio.set_properties_voronoi_charges_covariance
| Voronoi_dipoles
| Voronoi_dipoles_qmcvar ->
Ezfio.set_properties_voronoi_dipoles
| Wf_extension
| Wf_extension_qmcvar ->
Ezfio.set_properties_wf_extension
;;
let of_string s =
match (String.lowercase s) with
| "cpu" -> Cpu
| "wall" -> Wall
| "accep" -> Accep
| "d_var_jast_a_up_dn" -> D_var_jast_a_up_dn
| "d_var_jast_a_up_up" -> D_var_jast_a_up_up
| "d_var_jast_b_up_dn" -> D_var_jast_b_up_dn
| "d_var_jast_b_up_up" -> D_var_jast_b_up_up
| "d_var_jast_core_a1" -> D_var_jast_core_a1
| "d_var_jast_core_b1" -> D_var_jast_core_b1
| "d_var_jast_een_e_a" -> D_var_jast_een_e_a
| "d_var_jast_een_e_b" -> D_var_jast_een_e_b
| "d_var_jast_een_n" -> D_var_jast_een_n
| "d_var_jast_pen" -> D_var_jast_pen
| "density1d" -> Density1d
| "dipole" -> Dipole
| "drift_mod" -> Drift_mod
| "e_kin" -> E_kin
| "e_loc" -> E_loc
| "e_loc_one" -> E_loc_one
| "e_loc_per_electron" -> E_loc_per_electron
| "e_loc_split_core" -> E_loc_split_core
| "e_loc_two" -> E_loc_two
| "e_nucl" -> E_nucl
| "e_pot" -> E_pot
| "e_pot_one" -> E_pot_one
| "n_s_inverted" -> N_s_inverted
| "n_s_updated" -> N_s_updated
| "n_s_updates" -> N_s_updates
| "voronoi_charges" -> Voronoi_charges
| "voronoi_charges_covariance" -> Voronoi_charges_covariance
| "voronoi_dipoles" -> Voronoi_dipoles
| "wf_extension" -> Wf_extension
| "d_var_jast_a_up_dn_qmcvar" -> D_var_jast_a_up_dn_qmcvar
| "d_var_jast_a_up_up_qmcvar" -> D_var_jast_a_up_up_qmcvar
| "d_var_jast_b_up_dn_qmcvar" -> D_var_jast_b_up_dn_qmcvar
| "d_var_jast_b_up_up_qmcvar" -> D_var_jast_b_up_up_qmcvar
| "d_var_jast_core_a1_qmcvar" -> D_var_jast_core_a1_qmcvar
| "d_var_jast_core_b1_qmcvar" -> D_var_jast_core_b1_qmcvar
| "d_var_jast_een_e_a_qmcvar" -> D_var_jast_een_e_a_qmcvar
| "d_var_jast_een_e_b_qmcvar" -> D_var_jast_een_e_b_qmcvar
| "d_var_jast_een_n_qmcvar" -> D_var_jast_een_n_qmcvar
| "d_var_jast_pen_qmcvar" -> D_var_jast_pen_qmcvar
| "density1d_qmcvar" -> Density1d_qmcvar
| "dipole_qmcvar" -> Dipole_qmcvar
| "drift_mod_qmcvar" -> Drift_mod_qmcvar
| "e_kin_qmcvar" -> E_kin_qmcvar
| "e_loc_qmcvar" -> E_loc_qmcvar
| "e_loc_one_qmcvar" -> E_loc_one_qmcvar
| "e_loc_per_electron_qmcvar" -> E_loc_per_electron_qmcvar
| "e_loc_split_core_qmcvar" -> E_loc_split_core_qmcvar
| "e_loc_two_qmcvar" -> E_loc_two_qmcvar
| "e_nucl_qmcvar" -> E_nucl_qmcvar
| "e_pot_qmcvar" -> E_pot_qmcvar
| "e_pot_one_qmcvar" -> E_pot_one_qmcvar
| "n_s_inverted_qmcvar" -> N_s_inverted_qmcvar
| "n_s_updated_qmcvar" -> N_s_updated_qmcvar
| "n_s_updates_qmcvar" -> N_s_updates_qmcvar
| "voronoi_charges_qmcvar" -> Voronoi_charges_qmcvar
| "voronoi_charges_covariance_qmcvar" -> Voronoi_charges_covariance_qmcvar
| "voronoi_dipoles_qmcvar" -> Voronoi_dipoles_qmcvar
| "wf_extension_qmcvar" -> Wf_extension_qmcvar
| p -> failwith ("unknown property "^p) ;;
let to_string = function
| Cpu -> "Cpu"
| Wall -> "Wall"
| Accep -> "Accep"
| D_var_jast_a_up_dn -> "D_var_jast_a_up_dn"
| D_var_jast_a_up_up -> "D_var_jast_a_up_up"
| D_var_jast_b_up_dn -> "D_var_jast_b_up_dn"
| D_var_jast_b_up_up -> "D_var_jast_b_up_up"
| D_var_jast_core_a1 -> "D_var_jast_core_a1"
| D_var_jast_core_b1 -> "D_var_jast_core_b1"
| D_var_jast_een_e_a -> "D_var_jast_een_e_a"
| D_var_jast_een_e_b -> "D_var_jast_een_e_b"
| D_var_jast_een_n -> "D_var_jast_een_n"
| D_var_jast_pen -> "D_var_jast_pen"
| Density1d -> "Density1d"
| Dipole -> "Dipole"
| Drift_mod -> "Drift_mod"
| E_kin -> "E_kin"
| E_loc -> "E_loc"
| E_loc_one -> "E_loc_one"
| E_loc_per_electron -> "E_loc_per_electron"
| E_loc_split_core -> "E_loc_split_core"
| E_loc_two -> "E_loc_two"
| E_nucl -> "E_nucl"
| E_pot -> "E_pot"
| E_pot_one -> "E_pot_one"
| N_s_inverted -> "N_s_inverted"
| N_s_updated -> "N_s_updated"
| N_s_updates -> "N_s_updates"
| Voronoi_charges -> "Voronoi_charges"
| Voronoi_charges_covariance -> "Voronoi_charges_covariance"
| Voronoi_dipoles -> "Voronoi_dipoles"
| Wf_extension -> "Wf_extension"
| D_var_jast_a_up_dn_qmcvar -> "D_var_jast_a_up_dn_qmcvar"
| D_var_jast_a_up_up_qmcvar -> "D_var_jast_a_up_up_qmcvar"
| D_var_jast_b_up_dn_qmcvar -> "D_var_jast_b_up_dn_qmcvar"
| D_var_jast_b_up_up_qmcvar -> "D_var_jast_b_up_up_qmcvar"
| D_var_jast_core_a1_qmcvar -> "D_var_jast_core_a1_qmcvar"
| D_var_jast_core_b1_qmcvar -> "D_var_jast_core_b1_qmcvar"
| D_var_jast_een_e_a_qmcvar -> "D_var_jast_een_e_a_qmcvar"
| D_var_jast_een_e_b_qmcvar -> "D_var_jast_een_e_b_qmcvar"
| D_var_jast_een_n_qmcvar -> "D_var_jast_een_n_qmcvar"
| D_var_jast_pen_qmcvar -> "D_var_jast_pen_qmcvar"
| Density1d_qmcvar -> "Density1d_qmcvar"
| Dipole_qmcvar -> "Dipole_qmcvar"
| Drift_mod_qmcvar -> "Drift_mod_qmcvar"
| E_kin_qmcvar -> "E_kin_qmcvar"
| E_loc_qmcvar -> "E_loc_qmcvar"
| E_loc_one_qmcvar -> "E_loc_one_qmcvar"
| E_loc_per_electron_qmcvar -> "E_loc_per_electron_qmcvar"
| E_loc_split_core_qmcvar -> "E_loc_split_core_qmcvar"
| E_loc_two_qmcvar -> "E_loc_two_qmcvar"
| E_nucl_qmcvar -> "E_nucl_qmcvar"
| E_pot_qmcvar -> "E_pot_qmcvar"
| E_pot_one_qmcvar -> "E_pot_one_qmcvar"
| N_s_inverted_qmcvar -> "N_s_inverted_qmcvar"
| N_s_updated_qmcvar -> "N_s_updated_qmcvar"
| N_s_updates_qmcvar -> "N_s_updates_qmcvar"
| Voronoi_charges_qmcvar -> "Voronoi_charges_qmcvar"
| Voronoi_charges_covariance_qmcvar -> "Voronoi_charges_covariance_qmcvar"
| Voronoi_dipoles_qmcvar -> "Voronoi_dipoles_qmcvar"
| Wf_extension_qmcvar -> "Wf_extension_qmcvar"
;;
let is_scalar = function
| Cpu -> true
| Wall -> true
| Accep -> true
| D_var_jast_a_up_dn | D_var_jast_a_up_dn_qmcvar -> false
| D_var_jast_a_up_up | D_var_jast_a_up_up_qmcvar -> false
| D_var_jast_b_up_dn | D_var_jast_b_up_dn_qmcvar -> false
| D_var_jast_b_up_up | D_var_jast_b_up_up_qmcvar -> false
| D_var_jast_core_a1 | D_var_jast_core_a1_qmcvar -> false
| D_var_jast_core_b1 | D_var_jast_core_b1_qmcvar -> false
| D_var_jast_een_e_a | D_var_jast_een_e_a_qmcvar -> false
| D_var_jast_een_e_b | D_var_jast_een_e_b_qmcvar -> false
| D_var_jast_een_n | D_var_jast_een_n_qmcvar -> false
| D_var_jast_pen | D_var_jast_pen_qmcvar -> false
| Density1d | Density1d_qmcvar -> false
| Dipole | Dipole_qmcvar -> false
| Drift_mod | Drift_mod_qmcvar -> false
| E_kin | E_kin_qmcvar -> true
| E_loc | E_loc_qmcvar -> true
| E_loc_one | E_loc_one_qmcvar -> true
| E_loc_per_electron | E_loc_per_electron_qmcvar -> false
| E_loc_split_core | E_loc_split_core_qmcvar -> false
| E_loc_two | E_loc_two_qmcvar -> true
| E_nucl | E_nucl_qmcvar -> true
| E_pot | E_pot_qmcvar -> true
| E_pot_one | E_pot_one_qmcvar -> true
| N_s_inverted | N_s_inverted_qmcvar -> true
| N_s_updated | N_s_updated_qmcvar -> true
| N_s_updates | N_s_updates_qmcvar -> true
| Voronoi_charges | Voronoi_charges_qmcvar -> false
| Voronoi_charges_covariance | Voronoi_charges_covariance_qmcvar -> false
| Voronoi_dipoles | Voronoi_dipoles_qmcvar -> false
| Wf_extension | Wf_extension_qmcvar -> true
;;
let all = [ Cpu ; Wall ; Accep ;
D_var_jast_a_up_dn ; D_var_jast_a_up_up ; D_var_jast_b_up_dn ; D_var_jast_b_up_up ; D_var_jast_core_a1 ; D_var_jast_core_b1 ; D_var_jast_een_e_a ; D_var_jast_een_e_b ; D_var_jast_een_n ; D_var_jast_pen ; Density1d ; Dipole ; Drift_mod ; E_kin ; E_loc ; E_loc_one ; E_loc_per_electron ; E_loc_split_core ; E_loc_two ; E_nucl ; E_pot ; E_pot_one ; N_s_inverted ; N_s_updated ; N_s_updates ; Voronoi_charges ; Voronoi_charges_covariance ; Voronoi_dipoles ; Wf_extension ; ];;

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@ -8,6 +8,4 @@ fi
cd ${QMCCHEM_PATH}/ocaml || exit -1
cp ${QMCCHEM_PATH}/EZFIO/Ocaml/ezfio.ml . || exit -1
exec ninja -f generated.ninja ${@}

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@ -8,6 +8,8 @@ fi
cd ${QMCCHEM_PATH}/ocaml || exit -1
cp ${QMCCHEM_PATH}/EZFIO/Ocaml/ezfio.ml . || exit -1
LSMD5_FILE=${QMCCHEM_PATH}/ocaml/.ls_md5
FILES="*.ml *.mli"
MD5=$(ls -ltr --full-time ${FILES} 2>/dev/null | md5sum | cut -d ' ' -f 1)

8
src/.gitignore vendored Normal file
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@ -0,0 +1,8 @@
IRPF90_temp/
IRPF90_man/
irpf90.make
irpf90_entities
tags
.ls_md5
Makefile
properties.pyc

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@ -19,7 +19,9 @@ subroutine get_elec_coord_full(elec_coord_full_out,lda)
integer(ZMQ_PTR) :: msg
character*(32) :: buffer
integer :: sze
integer :: block_time_int
block_time_int = int(block_time)
msg = f77_zmq_msg_new()
sze = 0
do k=1,walk_num
@ -27,17 +29,18 @@ subroutine get_elec_coord_full(elec_coord_full_out,lda)
do i=1,elec_num+1
rc = f77_zmq_msg_init(msg)
rc = -1
do l=1,2*block_time
do l=1,2*block_time_int
rc = f77_zmq_msg_recv(msg,zmq_to_dataserver_socket,ZMQ_NOBLOCK)
if (rc > 0) then
exit
endif
if (l==2*block_time) then
call abrt(irp_here, 'Unable to get walkers')
endif
call sleep(1)
enddo
if (l>=2*block_time_int) then
call abrt(irp_here, 'Unable to get walkers')
endif
sze += rc
buffer = ''
rc = f77_zmq_msg_copy_from_data(msg, buffer)
rc = f77_zmq_msg_close(msg)
buffer = trim(adjustl(buffer))

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@ -50,7 +50,7 @@ subroutine zmq_ezfio_get_logical(cmd_in,w,d)
character*(*) :: cmd_in
character*(128) :: cmd
character(len=:), allocatable :: buffer
character(len=1), allocatable :: buffer(:)
integer :: buffer_size
character*(20) :: buffer_size_char
integer :: rc
@ -61,11 +61,27 @@ subroutine zmq_ezfio_get_logical(cmd_in,w,d)
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), ZMQ_SNDMORE)
read(buffer_size_char(1:rc),*) buffer_size
allocate (character(len=buffer_size) :: buffer)
allocate (buffer(buffer_size+1))
buffer = ' '
call zmq_ezfio_get_logical2(buffer,buffer_size,w,d)
deallocate(buffer)
end
subroutine zmq_ezfio_get_logical2(buffer,buffer_size,w,d)
implicit none
use f77_zmq
BEGIN_DOC
! Fetch a logical variable in EZFIO using ZMQ
END_DOC
integer, intent(in) :: d
logical, intent(out) :: w(d)
integer, intent(in) :: buffer_size
character(len=buffer_size), intent(inout) :: buffer
integer :: rc
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer, buffer_size, 0)
read( buffer(1:rc), *) w(1:d)
deallocate(buffer)
end
@ -82,7 +98,7 @@ subroutine zmq_ezfio_get_double_precision(cmd_in,w,d)
character*(*) :: cmd_in
character*(128) :: cmd
character(len=:), allocatable :: buffer
character(len=1), allocatable :: buffer(:)
integer :: buffer_size
character*(20) :: buffer_size_char
integer :: rc
@ -93,14 +109,28 @@ subroutine zmq_ezfio_get_double_precision(cmd_in,w,d)
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), ZMQ_SNDMORE)
read(buffer_size_char(1:rc),*) buffer_size
allocate (character(len=buffer_size) :: buffer)
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer, buffer_size, 0)
read( buffer(1:rc), *) w(1:d)
allocate (buffer(buffer_size+1))
buffer = ' '
call zmq_ezfio_get_double_precision2(buffer,buffer_size,w,d)
deallocate(buffer)
end
subroutine zmq_ezfio_get_double_precision2(buffer,buffer_size,w,d)
implicit none
use f77_zmq
BEGIN_DOC
! Fetch a double precision variable in EZFIO using ZMQ
END_DOC
integer, intent(in) :: d
double precision, intent(out) :: w(d)
integer, intent(in) :: buffer_size
character(len=buffer_size), intent(inout) :: buffer
integer :: rc
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer, buffer_size, 0)
read( buffer(1:rc), *) w(1:d)
end
subroutine zmq_ezfio_get_integer(cmd_in,w,d)
implicit none
@ -114,7 +144,7 @@ subroutine zmq_ezfio_get_integer(cmd_in,w,d)
character*(*) :: cmd_in
character*(128) :: cmd
character(len=:), allocatable :: buffer
character(len=1), allocatable :: buffer(:)
integer :: buffer_size
character*(20) :: buffer_size_char
integer :: rc
@ -125,14 +155,28 @@ subroutine zmq_ezfio_get_integer(cmd_in,w,d)
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), ZMQ_SNDMORE)
read(buffer_size_char(1:rc),*) buffer_size
allocate (character(len=buffer_size) :: buffer)
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer, buffer_size, 0)
read( buffer(1:rc), *) w(1:d)
allocate (buffer(buffer_size+1))
buffer = ' '
call zmq_ezfio_get_integer2(buffer,buffer_size,w,d)
deallocate(buffer)
end
subroutine zmq_ezfio_get_integer2(buffer,buffer_size,w,d)
implicit none
use f77_zmq
BEGIN_DOC
! Fetch a integer variable in EZFIO using ZMQ
END_DOC
integer, intent(in) :: d
integer, intent(out) :: w(d)
integer, intent(in) :: buffer_size
character(len=buffer_size), intent(inout) :: buffer
integer :: rc
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer, buffer_size, 0)
read( buffer(1:rc), *) w(1:d)
end
subroutine zmq_ezfio_get_integer8(cmd_in,w,d)
implicit none
@ -146,7 +190,7 @@ subroutine zmq_ezfio_get_integer8(cmd_in,w,d)
character*(*) :: cmd_in
character*(128) :: cmd
character(len=:), allocatable :: buffer
character(len=1), allocatable :: buffer(:)
integer :: buffer_size
character*(20) :: buffer_size_char
integer :: rc
@ -157,12 +201,27 @@ subroutine zmq_ezfio_get_integer8(cmd_in,w,d)
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), ZMQ_SNDMORE)
read(buffer_size_char(1:rc),*) buffer_size
allocate (character(len=buffer_size) :: buffer)
allocate (buffer(buffer_size+1))
buffer = ' '
call zmq_ezfio_get_integer82(buffer,buffer_size,w,d)
deallocate(buffer)
end
subroutine zmq_ezfio_get_integer82(buffer,buffer_size,w,d)
implicit none
use f77_zmq
BEGIN_DOC
! Fetch a integer variable in EZFIO using ZMQ
END_DOC
integer, intent(in) :: d
integer*8, intent(out) :: w(d)
integer, intent(in) :: buffer_size
character(len=buffer_size), intent(inout) :: buffer
integer :: rc
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer, buffer_size, 0)
read( buffer(1:rc), *) w(1:d)
deallocate(buffer)
end
@ -180,7 +239,7 @@ subroutine zmq_ezfio_get_real(cmd_in,w,d)
character*(*) :: cmd_in
character*(128) :: cmd
character(len=:), allocatable :: buffer
character(len=1), allocatable :: buffer(:)
integer :: buffer_size
character*(20) :: buffer_size_char
@ -190,14 +249,30 @@ subroutine zmq_ezfio_get_real(cmd_in,w,d)
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), ZMQ_SNDMORE)
read(buffer_size_char(1:rc),*) buffer_size
allocate (character(len=buffer_size) :: buffer)
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer, buffer_size, 0)
read( buffer(1:rc), *) w(1:d)
allocate (buffer(buffer_size+1))
buffer = ' '
call zmq_ezfio_get_real2(buffer,buffer_size,w,d)
deallocate(buffer)
end
subroutine zmq_ezfio_get_real2(buffer,buffer_size,w,d)
implicit none
use f77_zmq
BEGIN_DOC
! Fetch a real variable in EZFIO using ZMQ
END_DOC
integer, intent(in) :: d
real, intent(out) :: w(d)
integer, intent(in) :: buffer_size
character(len=buffer_size), intent(inout) :: buffer
integer :: rc
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer, buffer_size, 0)
read( buffer(1:rc), *) w(1:d)
end
subroutine zmq_ezfio_get_character(cmd_in,w,d)
implicit none
@ -213,7 +288,7 @@ subroutine zmq_ezfio_get_character(cmd_in,w,d)
character*(*) :: cmd_in
character*(128) :: cmd
character(len=:), allocatable :: buffer
character(len=1), allocatable :: buffer(:)
integer :: buffer_size
character*(20) :: buffer_size_char
@ -223,12 +298,29 @@ subroutine zmq_ezfio_get_character(cmd_in,w,d)
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer_size_char, len(buffer_size_char), ZMQ_SNDMORE)
read(buffer_size_char(1:rc),*) buffer_size
allocate (character(len=buffer_size) :: buffer)
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer, buffer_size, 0)
read( buffer(1:rc), '(A)') w
allocate (buffer(buffer_size+1))
buffer = ' '
call zmq_ezfio_get_character2(buffer,buffer_size,w,d)
deallocate(buffer)
end
subroutine zmq_ezfio_get_character2(buffer,buffer_size,w,d)
implicit none
use f77_zmq
BEGIN_DOC
! Fetch a character variable in EZFIO using ZMQ
END_DOC
integer, intent(in) :: d
character*(*), intent(out) :: w
integer, intent(in) :: buffer_size
character(len=buffer_size), intent(inout) :: buffer
integer :: rc
rc = f77_zmq_recv(zmq_to_dataserver_socket, buffer, buffer_size, 0)
w = buffer(1:buffer_size)
end

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@ -16,19 +16,19 @@
integer, parameter :: t_Stopping = 3
character*(32) :: types(15) = &
(/ '', &
'', &
'Brownian', &
'Langevin', &
'', &
'', &
'VMC ', &
'DMC ', &
' ', &
'', &
'Simple ', &
'None ', &
' ', &
'Core ', &
' '/)
(/ ' ', &
' ', &
'Brownian ', &
'Langevin ', &
' ', &
' ', &
'VMC ', &
'DMC ', &
' ', &
' ', &
'Simple ', &
'None ', &
' ', &
'Core ', &
' '/)

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@ -217,7 +217,7 @@ BEGIN_PROVIDER [ double precision, ci_threshold ]
END_DOC
ci_threshold = 0.d0
call get_simulation_ci_threshold(ci_threshold)
call rinfo(irp_here,'ci_threshold',ci_threshold)
call dinfo(irp_here,'ci_threshold',ci_threshold)
END_PROVIDER