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Merge pull request #2 from TREX-CoE/master
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mu(r)
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@AbdAmmar
AbdAmmar authored May 7, 2023
2 parents e1b7ea5 + baa1276 commit 96dd746
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102 changes: 53 additions & 49 deletions Makefile.am
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Expand Up @@ -113,89 +113,93 @@ bin/qmc_create_walkers: src/MAIN/qmc_create_walkers
cp src/MAIN/qmc_create_walkers bin/qmc_create_walkers

IRPSOURCES= \
src/constants.F \
src/det_left.irp.f \
src/det_right.irp.f \
src/det_useful.irp.f \
src/prop_psidet.irp.f \
src/electrons.irp.f \
src/ezfio_interface.irp.f \
src/finish.irp.f \
src/Makefile \
src/mo.irp.f \
src/hf_density.irp.f \
src/mo_left.irp.f \
src/mo_point.irp.f \
src/nuclei.irp.f \
src/point.irp.f \
src/prepare_walkers.irp.f \
src/properties.py \
src/pseudo.irp.f \
src/psi.irp.f \
src/Hpsi.irp.f \
src/qmckl_module.F90 \
src/qmckl.irp.f \
src/simulation.irp.f \
src/svd.irp.f \
src/trexio_module.F90 \
src/trexio.irp.f \
src/types.F \
src/wf.irp.f \
src/det_right.irp.f \
src/ezfio_interface.irp.f \
src/Hpsi.irp.f \
src/mo_point.irp.f \
src/prepare_walkers.irp.f \
src/psi.irp.f \
src/svd.irp.f \
src/wf_left.irp.f \
src/det_useful.irp.f \
src/finish.irp.f \
src/mo.irp.f \
src/nuclei.irp.f \
src/prop_psidet.irp.f \
src/qmckl.irp.f \
src/trexio.irp.f \
src/wf_param.irp.f \
src/AO/ao.irp.f \
src/AO/ao_axis.irp.f \
src/AO/ao_full.irp.f \
src/AO/ao.irp.f \
src/AO/ao_oneD.irp.f \
src/AO/ao_point.irp.f \
src/AO/ao_utils.irp.f \
src/JASTROW/jastrow_mur.irp.f \
src/JASTROW/jastrow_param.irp.f \
src/JASTROW/jastrow_psi.irp.f \
src/JASTROW/jastrow_qmckl.irp.f \
src/JASTROW/jastrow_simple.irp.f \
src/JASTROW/jastrow_1b.irp.f \
src/JASTROW/jastrow_core.irp.f \
src/JASTROW/jastrow_full.irp.f \
src/JASTROW/jastrow_mu.irp.f \
src/JASTROW/jastrow_param.irp.f \
src/JASTROW/jastrow_simple.irp.f \
src/JASTROW/jastrow_mu_env3.irp.f \
src/JASTROW/jastrow_psi.irp.f \
src/JASTROW/jastrow_mu_1b.irp.f \
src/JASTROW/jastrow_mu_env5.irp.f \
src/JASTROW/jastrow_qmckl.irp.f \
src/MAIN/.gitignore \
src/JASTROW/jastrow_muenv.irp.f \
src/JASTROW/jastrow_muenv_useful.irp.f \
src/JASTROW/jastrow_mu.irp.f \
src/MAIN/admc.irp.f \
src/MAIN/admc.org \
src/MAIN/admc.py \
src/MAIN/admc_client.py \
src/MAIN/admc_server.py \
src/MAIN/SVD_info.irp.f \
src/MAIN/vmc_test.irp.f \
src/MAIN/bench_aos.irp.f \
src/MAIN/bench_mos.irp.f \
src/MAIN/qmc.irp.f \
src/MAIN/qmc_create_walkers.irp.f \
src/MAIN/print_he.irp.f \
src/MAIN/print_Jast.irp.f \
src/MAIN/qmcchem_info.irp.f \
src/MAIN/vmc_test.irp.f \
src/PROPERTIES/properties.irp.f \
src/PROPERTIES/properties_ci.irp.f \
src/PROPERTIES/properties_energy.irp.f \
src/PROPERTIES/properties_general.irp.f \
src/MAIN/qmc_create_walkers.irp.f \
src/MAIN/qmc.irp.f \
src/SAMPLING/block.irp.f \
src/SAMPLING/brownian_step.irp.f \
src/SAMPLING/dmc_step.irp.f \
src/SAMPLING/fkmc_step.irp.f \
src/SAMPLING/langevin_step.irp.f \
src/SAMPLING/pdmc_step.irp.f \
src/SAMPLING/reconfigure.irp.f \
src/SAMPLING/reconfigure.irp.f \
src/SAMPLING/srmc_step.irp.f \
src/SAMPLING/vmc_step.irp.f \
src/TOOLS/Util.irp.f \
src/PROPERTIES/properties_tc.irp.f \
src/PROPERTIES/properties_tc_svd.irp.f \
src/PROPERTIES/properties_ci.irp.f \
src/PROPERTIES/properties_ci_svd.irp.f \
src/PROPERTIES/properties_deriv_jast.irp.f \
src/PROPERTIES/properties_eJast.irp.f \
src/PROPERTIES/properties_energy.irp.f \
src/PROPERTIES/properties_general.irp.f \
src/PROPERTIES/properties_GSorthog.irp.f \
src/PROPERTIES/properties.irp.f \
src/PROPERTIES/properties_lr.irp.f \
src/PROPERTIES/properties_NightMelik.irp.f \
src/PROPERTIES/properties_oo.irp.f \
src/PROPERTIES/properties_tests.irp.f \
src/ZMQ/qmc.irp.f \
src/ZMQ/sockets.irp.f \
src/ZMQ/utils.irp.f \
src/ZMQ/worker.irp.f \
src/ZMQ/zmq_ezfio.irp.f \
src/TOOLS/determinant.irp.f \
src/TOOLS/info.irp.f \
src/TOOLS/invert.irp.f \
src/TOOLS/random.irp.f \
src/TOOLS/sort.irp.f \
src/ZMQ/f77_zmq.h \
src/ZMQ/f77_zmq_module.f90 \
src/ZMQ/qmc.irp.f \
src/ZMQ/sockets.irp.f \
src/ZMQ/utils.irp.f \
src/ZMQ/worker.irp.f \
src/ZMQ/zmq_ezfio.irp.f
src/TOOLS/Util.irp.f



OCAMLSOURCES= \
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2 changes: 2 additions & 0 deletions ezfio_config/qmc.config
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Expand Up @@ -10,6 +10,7 @@ ao_basis
mo_basis
mo_num integer
mo_coef real (ao_basis_ao_num,mo_basis_mo_num)
mo_coef_aux real (ao_basis_ao_num,mo_basis_mo_num)
mo_classif character (mo_basis_mo_num)
mo_energy real (mo_basis_mo_num)
mo_occ real (mo_basis_mo_num)
Expand Down Expand Up @@ -93,6 +94,7 @@ tc_keywords
j1b_type integer
j1b_pen real (nuclei_nucl_num)
j1b_coeff real (nuclei_nucl_num)
mu_r_ct real

jastrow
jast_type character*(32)
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32 changes: 16 additions & 16 deletions ocaml/Input.ml
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Expand Up @@ -775,7 +775,7 @@ end

module Jastrow_type : sig

type t = None | Core | Simple | Mu | Mu_1b | Mu_env3 | Mu_env5
type t = None | Core | Simple | Mu | Mu_1b | Muenv | Mur
val doc : string
val read : unit -> t
val write : t -> unit
Expand All @@ -784,8 +784,8 @@ module Jastrow_type : sig

end = struct

type t = None | Core | Simple | Mu | Mu_1b | Mu_env3 | Mu_env5
let doc = "Type of Jastrow factor [ None | Core | Simple | Mu | Mu_1b | Mu_env3 | Mu_env5 ]"
type t = None | Core | Simple | Mu | Mu_1b | Muenv | Mur
let doc = "Type of Jastrow factor [ None | Core | Simple | Mu | Mu_1b | Muenv | Mur ]"

let of_string s =
match String.capitalize_ascii (String.trim s) with
Expand All @@ -794,18 +794,18 @@ end = struct
| "None" -> None
| "Mu" -> Mu
| "Mu_1b" -> Mu_1b
| "Mu_env3" -> Mu_env3
| "Mu_env5" -> Mu_env5
| _ -> failwith "Jastrow type should be [ None | Core | Simple | Mu | Mu_1b | Mu_env3 | Mu_env5 ]"
| "Muenv" -> Muenv
| "Mur" -> Mur
| _ -> failwith "Jastrow type should be [ None | Core | Simple | Mu | Mu_1b | Muenv | Mur ]"


let to_string = function
| Core -> "Core"
| Simple -> "Simple"
| Mu -> "Mu"
| Mu_1b -> "Mu_1b"
| Mu_env3 -> "Mu_env3"
| Mu_env5 -> "Mu_env5"
| Muenv -> "Muenv"
| Mur -> "Mur"
| None -> "None"


Expand All @@ -832,7 +832,7 @@ end

module Jpsi_type : sig

type t = None | Core | Simple | Mu | Mu_1b | Mu_env3 | Mu_env5
type t = None | Core | Simple | Mu | Mu_1b | Muenv | Mur
val doc : string
val read : unit -> t
val write : t -> unit
Expand All @@ -841,8 +841,8 @@ module Jpsi_type : sig

end = struct

type t = None | Core | Simple | Mu | Mu_1b | Mu_env3 | Mu_env5
let doc = "Type of Jpsi factor [ None | Core | Simple | Mu | Mu_1b | Mu_env3 | Mu_env5 ]"
type t = None | Core | Simple | Mu | Mu_1b | Muenv | Mur
let doc = "Type of Jpsi factor [ None | Core | Simple | Mu | Mu_1b | Muenv | Mur ]"

let of_string s =
match String.capitalize_ascii (String.trim s) with
Expand All @@ -851,18 +851,18 @@ end = struct
| "None" -> None
| "Mu" -> Mu
| "Mu_1b" -> Mu_1b
| "Mu_env3" -> Mu_env3
| "Mu_env5" -> Mu_env5
| _ -> failwith "Jpsi type should be [ None | Core | Simple | Mu | Mu_1b | Mu_env3 | Mu_env5 ]"
| "Muenv" -> Muenv
| "Mur" -> Mur
| _ -> failwith "Jpsi type should be [ None | Core | Simple | Mu | Mu_1b | Muenv | Mur ]"


let to_string = function
| Core -> "Core"
| Simple -> "Simple"
| Mu -> "Mu"
| Mu_1b -> "Mu_1b"
| Mu_env3 -> "Mu_env3"
| Mu_env5 -> "Mu_env5"
| Muenv -> "Muenv"
| Mur -> "Mur"
| None -> "None"


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12 changes: 5 additions & 7 deletions src/AO/ao_axis.irp.f
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Expand Up @@ -48,11 +48,11 @@ subroutine pow_l(r,a,x1,x2,x3)
end


BEGIN_PROVIDER [ real, ao_axis_block, (ao_block_num_8) ]
&BEGIN_PROVIDER [ real, ao_axis_grad_block_x, (ao_block_num_8) ]
&BEGIN_PROVIDER [ real, ao_axis_grad_block_y, (ao_block_num_8) ]
&BEGIN_PROVIDER [ real, ao_axis_grad_block_z, (ao_block_num_8) ]
&BEGIN_PROVIDER [ real, ao_axis_lapl_block, (ao_block_num_8) ]
BEGIN_PROVIDER [real, ao_axis_block, (ao_block_num_8)]
&BEGIN_PROVIDER [real, ao_axis_grad_block_x, (ao_block_num_8)]
&BEGIN_PROVIDER [real, ao_axis_grad_block_y, (ao_block_num_8)]
&BEGIN_PROVIDER [real, ao_axis_grad_block_z, (ao_block_num_8)]
&BEGIN_PROVIDER [real, ao_axis_lapl_block, (ao_block_num_8)]
implicit none
include '../types.F'

Expand Down Expand Up @@ -125,5 +125,3 @@ subroutine pow_l(r,a,x1,x2,x3)

END_PROVIDER



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