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AbdAmmarAbdAmmar
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Merge pull request #2 from TREX-CoE/master
mu(r)
2 parents e1b7ea5 + baa1276 commit 96dd746

20 files changed

+1410
-1164
lines changed

‎Makefile.am

+53-49
Original file line numberDiff line numberDiff line change
@@ -113,89 +113,93 @@ bin/qmc_create_walkers: src/MAIN/qmc_create_walkers
113113
cp src/MAIN/qmc_create_walkers bin/qmc_create_walkers
114114

115115
IRPSOURCES= \
116-
src/constants.F \
117116
src/det_left.irp.f \
118-
src/det_right.irp.f \
119-
src/det_useful.irp.f \
120-
src/prop_psidet.irp.f \
121117
src/electrons.irp.f \
122-
src/ezfio_interface.irp.f \
123-
src/finish.irp.f \
124-
src/Makefile \
125-
src/mo.irp.f \
118+
src/hf_density.irp.f \
126119
src/mo_left.irp.f \
127-
src/mo_point.irp.f \
128-
src/nuclei.irp.f \
129120
src/point.irp.f \
130-
src/prepare_walkers.irp.f \
131-
src/properties.py \
132121
src/pseudo.irp.f \
133-
src/psi.irp.f \
134-
src/Hpsi.irp.f \
135-
src/qmckl_module.F90 \
136-
src/qmckl.irp.f \
137122
src/simulation.irp.f \
138-
src/svd.irp.f \
139-
src/trexio_module.F90 \
140-
src/trexio.irp.f \
141-
src/types.F \
142123
src/wf.irp.f \
124+
src/det_right.irp.f \
125+
src/ezfio_interface.irp.f \
126+
src/Hpsi.irp.f \
127+
src/mo_point.irp.f \
128+
src/prepare_walkers.irp.f \
129+
src/psi.irp.f \
130+
src/svd.irp.f \
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src/wf_left.irp.f \
132+
src/det_useful.irp.f \
133+
src/finish.irp.f \
134+
src/mo.irp.f \
135+
src/nuclei.irp.f \
136+
src/prop_psidet.irp.f \
137+
src/qmckl.irp.f \
138+
src/trexio.irp.f \
144139
src/wf_param.irp.f \
145-
src/AO/ao.irp.f \
146140
src/AO/ao_axis.irp.f \
147141
src/AO/ao_full.irp.f \
142+
src/AO/ao.irp.f \
148143
src/AO/ao_oneD.irp.f \
149144
src/AO/ao_point.irp.f \
145+
src/AO/ao_utils.irp.f \
146+
src/JASTROW/jastrow_mur.irp.f \
147+
src/JASTROW/jastrow_param.irp.f \
148+
src/JASTROW/jastrow_psi.irp.f \
149+
src/JASTROW/jastrow_qmckl.irp.f \
150+
src/JASTROW/jastrow_simple.irp.f \
150151
src/JASTROW/jastrow_1b.irp.f \
151152
src/JASTROW/jastrow_core.irp.f \
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src/JASTROW/jastrow_full.irp.f \
153-
src/JASTROW/jastrow_mu.irp.f \
154-
src/JASTROW/jastrow_param.irp.f \
155-
src/JASTROW/jastrow_simple.irp.f \
156-
src/JASTROW/jastrow_mu_env3.irp.f \
157-
src/JASTROW/jastrow_psi.irp.f \
158154
src/JASTROW/jastrow_mu_1b.irp.f \
159-
src/JASTROW/jastrow_mu_env5.irp.f \
160-
src/JASTROW/jastrow_qmckl.irp.f \
161-
src/MAIN/.gitignore \
155+
src/JASTROW/jastrow_muenv.irp.f \
156+
src/JASTROW/jastrow_muenv_useful.irp.f \
157+
src/JASTROW/jastrow_mu.irp.f \
162158
src/MAIN/admc.irp.f \
163-
src/MAIN/admc.org \
164-
src/MAIN/admc.py \
165-
src/MAIN/admc_client.py \
166-
src/MAIN/admc_server.py \
159+
src/MAIN/SVD_info.irp.f \
160+
src/MAIN/vmc_test.irp.f \
167161
src/MAIN/bench_aos.irp.f \
168162
src/MAIN/bench_mos.irp.f \
169-
src/MAIN/qmc.irp.f \
170-
src/MAIN/qmc_create_walkers.irp.f \
163+
src/MAIN/print_he.irp.f \
164+
src/MAIN/print_Jast.irp.f \
171165
src/MAIN/qmcchem_info.irp.f \
172-
src/MAIN/vmc_test.irp.f \
173-
src/PROPERTIES/properties.irp.f \
174-
src/PROPERTIES/properties_ci.irp.f \
175-
src/PROPERTIES/properties_energy.irp.f \
176-
src/PROPERTIES/properties_general.irp.f \
166+
src/MAIN/qmc_create_walkers.irp.f \
167+
src/MAIN/qmc.irp.f \
177168
src/SAMPLING/block.irp.f \
178169
src/SAMPLING/brownian_step.irp.f \
179170
src/SAMPLING/dmc_step.irp.f \
180171
src/SAMPLING/fkmc_step.irp.f \
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src/SAMPLING/langevin_step.irp.f \
182173
src/SAMPLING/pdmc_step.irp.f \
183-
src/SAMPLING/reconfigure.irp.f \
174+
src/SAMPLING/reconfigure.irp.f \
184175
src/SAMPLING/srmc_step.irp.f \
185176
src/SAMPLING/vmc_step.irp.f \
186-
src/TOOLS/Util.irp.f \
177+
src/PROPERTIES/properties_tc.irp.f \
178+
src/PROPERTIES/properties_tc_svd.irp.f \
179+
src/PROPERTIES/properties_ci.irp.f \
180+
src/PROPERTIES/properties_ci_svd.irp.f \
181+
src/PROPERTIES/properties_deriv_jast.irp.f \
182+
src/PROPERTIES/properties_eJast.irp.f \
183+
src/PROPERTIES/properties_energy.irp.f \
184+
src/PROPERTIES/properties_general.irp.f \
185+
src/PROPERTIES/properties_GSorthog.irp.f \
186+
src/PROPERTIES/properties.irp.f \
187+
src/PROPERTIES/properties_lr.irp.f \
188+
src/PROPERTIES/properties_NightMelik.irp.f \
189+
src/PROPERTIES/properties_oo.irp.f \
190+
src/PROPERTIES/properties_tests.irp.f \
191+
src/ZMQ/qmc.irp.f \
192+
src/ZMQ/sockets.irp.f \
193+
src/ZMQ/utils.irp.f \
194+
src/ZMQ/worker.irp.f \
195+
src/ZMQ/zmq_ezfio.irp.f \
187196
src/TOOLS/determinant.irp.f \
188197
src/TOOLS/info.irp.f \
189198
src/TOOLS/invert.irp.f \
190199
src/TOOLS/random.irp.f \
191200
src/TOOLS/sort.irp.f \
192-
src/ZMQ/f77_zmq.h \
193-
src/ZMQ/f77_zmq_module.f90 \
194-
src/ZMQ/qmc.irp.f \
195-
src/ZMQ/sockets.irp.f \
196-
src/ZMQ/utils.irp.f \
197-
src/ZMQ/worker.irp.f \
198-
src/ZMQ/zmq_ezfio.irp.f
201+
src/TOOLS/Util.irp.f
202+
199203

200204

201205
OCAMLSOURCES= \

‎ezfio_config/qmc.config

+2
Original file line numberDiff line numberDiff line change
@@ -10,6 +10,7 @@ ao_basis
1010
mo_basis
1111
mo_num integer
1212
mo_coef real (ao_basis_ao_num,mo_basis_mo_num)
13+
mo_coef_aux real (ao_basis_ao_num,mo_basis_mo_num)
1314
mo_classif character (mo_basis_mo_num)
1415
mo_energy real (mo_basis_mo_num)
1516
mo_occ real (mo_basis_mo_num)
@@ -93,6 +94,7 @@ tc_keywords
9394
j1b_type integer
9495
j1b_pen real (nuclei_nucl_num)
9596
j1b_coeff real (nuclei_nucl_num)
97+
mu_r_ct real
9698

9799
jastrow
98100
jast_type character*(32)

‎ocaml/Input.ml

+16-16
Original file line numberDiff line numberDiff line change
@@ -775,7 +775,7 @@ end
775775

776776
module Jastrow_type : sig
777777

778-
type t = None | Core | Simple | Mu | Mu_1b | Mu_env3 | Mu_env5
778+
type t = None | Core | Simple | Mu | Mu_1b | Muenv | Mur
779779
val doc : string
780780
val read : unit -> t
781781
val write : t -> unit
@@ -784,8 +784,8 @@ module Jastrow_type : sig
784784

785785
end = struct
786786

787-
type t = None | Core | Simple | Mu | Mu_1b | Mu_env3 | Mu_env5
788-
let doc = "Type of Jastrow factor [ None | Core | Simple | Mu | Mu_1b | Mu_env3 | Mu_env5 ]"
787+
type t = None | Core | Simple | Mu | Mu_1b | Muenv | Mur
788+
let doc = "Type of Jastrow factor [ None | Core | Simple | Mu | Mu_1b | Muenv | Mur ]"
789789

790790
let of_string s =
791791
match String.capitalize_ascii (String.trim s) with
@@ -794,18 +794,18 @@ end = struct
794794
| "None" -> None
795795
| "Mu" -> Mu
796796
| "Mu_1b" -> Mu_1b
797-
| "Mu_env3" -> Mu_env3
798-
| "Mu_env5" -> Mu_env5
799-
| _ -> failwith "Jastrow type should be [ None | Core | Simple | Mu | Mu_1b | Mu_env3 | Mu_env5 ]"
797+
| "Muenv" -> Muenv
798+
| "Mur" -> Mur
799+
| _ -> failwith "Jastrow type should be [ None | Core | Simple | Mu | Mu_1b | Muenv | Mur ]"
800800

801801

802802
let to_string = function
803803
| Core -> "Core"
804804
| Simple -> "Simple"
805805
| Mu -> "Mu"
806806
| Mu_1b -> "Mu_1b"
807-
| Mu_env3 -> "Mu_env3"
808-
| Mu_env5 -> "Mu_env5"
807+
| Muenv -> "Muenv"
808+
| Mur -> "Mur"
809809
| None -> "None"
810810

811811

@@ -832,7 +832,7 @@ end
832832

833833
module Jpsi_type : sig
834834

835-
type t = None | Core | Simple | Mu | Mu_1b | Mu_env3 | Mu_env5
835+
type t = None | Core | Simple | Mu | Mu_1b | Muenv | Mur
836836
val doc : string
837837
val read : unit -> t
838838
val write : t -> unit
@@ -841,8 +841,8 @@ module Jpsi_type : sig
841841

842842
end = struct
843843

844-
type t = None | Core | Simple | Mu | Mu_1b | Mu_env3 | Mu_env5
845-
let doc = "Type of Jpsi factor [ None | Core | Simple | Mu | Mu_1b | Mu_env3 | Mu_env5 ]"
844+
type t = None | Core | Simple | Mu | Mu_1b | Muenv | Mur
845+
let doc = "Type of Jpsi factor [ None | Core | Simple | Mu | Mu_1b | Muenv | Mur ]"
846846

847847
let of_string s =
848848
match String.capitalize_ascii (String.trim s) with
@@ -851,18 +851,18 @@ end = struct
851851
| "None" -> None
852852
| "Mu" -> Mu
853853
| "Mu_1b" -> Mu_1b
854-
| "Mu_env3" -> Mu_env3
855-
| "Mu_env5" -> Mu_env5
856-
| _ -> failwith "Jpsi type should be [ None | Core | Simple | Mu | Mu_1b | Mu_env3 | Mu_env5 ]"
854+
| "Muenv" -> Muenv
855+
| "Mur" -> Mur
856+
| _ -> failwith "Jpsi type should be [ None | Core | Simple | Mu | Mu_1b | Muenv | Mur ]"
857857

858858

859859
let to_string = function
860860
| Core -> "Core"
861861
| Simple -> "Simple"
862862
| Mu -> "Mu"
863863
| Mu_1b -> "Mu_1b"
864-
| Mu_env3 -> "Mu_env3"
865-
| Mu_env5 -> "Mu_env5"
864+
| Muenv -> "Muenv"
865+
| Mur -> "Mur"
866866
| None -> "None"
867867

868868

‎src/AO/ao_axis.irp.f

+5-7
Original file line numberDiff line numberDiff line change
@@ -48,11 +48,11 @@ subroutine pow_l(r,a,x1,x2,x3)
4848
end
4949

5050

51-
BEGIN_PROVIDER [ real, ao_axis_block, (ao_block_num_8) ]
52-
&BEGIN_PROVIDER [ real, ao_axis_grad_block_x, (ao_block_num_8) ]
53-
&BEGIN_PROVIDER [ real, ao_axis_grad_block_y, (ao_block_num_8) ]
54-
&BEGIN_PROVIDER [ real, ao_axis_grad_block_z, (ao_block_num_8) ]
55-
&BEGIN_PROVIDER [ real, ao_axis_lapl_block, (ao_block_num_8) ]
51+
BEGIN_PROVIDER [real, ao_axis_block, (ao_block_num_8)]
52+
&BEGIN_PROVIDER [real, ao_axis_grad_block_x, (ao_block_num_8)]
53+
&BEGIN_PROVIDER [real, ao_axis_grad_block_y, (ao_block_num_8)]
54+
&BEGIN_PROVIDER [real, ao_axis_grad_block_z, (ao_block_num_8)]
55+
&BEGIN_PROVIDER [real, ao_axis_lapl_block, (ao_block_num_8)]
5656
implicit none
5757
include '../types.F'
5858

@@ -125,5 +125,3 @@ subroutine pow_l(r,a,x1,x2,x3)
125125

126126
END_PROVIDER
127127

128-
129-

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