Added Jastrow parameters in EZFIO

scripts/ezfio_interface/ei_handler.py

@@ -829,4 +829,8 @@ if __name__ == "__main__":
     #                   _|
 
     for (m, dict_ezfio_cfg) in l_dict_ezfio_cfg:
+        if dict_ezfio_cfg == {}:
+           print("Error: Empty EZFIO.cfg in ", arguments["--path_module"])
+           sys.exit(-1)
         code_generation(arguments, dict_ezfio_cfg, m)
+

src/jastrow/EZFIO.cfg

@@ -0,0 +1,69 @@
+[jast_type]
+doc: Type of Jastrow [None| Mu | Qmckl]
+type: character*(32)
+interface: ezfio, provider, ocaml
+default: None
+
+[jast_qmckl_type_nucl_num]
+doc: Number of different nuclei types in QMCkl jastrow
+type: integer
+interface: ezfio, provider
+
+[jast_qmckl_type_nucl_vector]
+doc: Nucleus type in QMCkl jastrow
+type: integer
+size: (nuclei.nucl_num)
+interface: ezfio, provider
+
+[jast_qmckl_rescale_ee]
+doc: Rescaling factor for electron-electron in QMCkl Jastrow
+type: double precision
+interface: ezfio, provider
+
+[jast_qmckl_rescale_en]
+doc: Rescaling factor for electron-nucleus in QMCkl Jastrow
+type: double precision
+size: (jastrow.jast_qmckl_type_nucl_num)
+interface: ezfio, provider
+
+[jast_qmckl_aord_num]
+doc: Order of polynomials in e-n parameters of QMCkl jastrow
+type: integer
+interface: ezfio, provider
+
+[jast_qmckl_bord_num]
+doc: Order of polynomials in e-e parameters of QMCkl jastrow
+type: integer
+interface: ezfio, provider
+
+[jast_qmckl_cord_num]
+doc: Order of polynomials in e-e-n parameters of QMCkl jastrow
+type: integer
+interface: ezfio, provider
+
+[jast_qmckl_c_vector_size]
+doc: Number of parameters for c_vector
+type: integer
+interface: ezfio, provider
+
+[jast_qmckl_a_vector]
+doc: electron-nucleus parameters in QMCkl Jastrow
+type: double precision
+size: (jastrow.jast_qmckl_type_nucl_num*jastrow.jast_qmckl_aord_num+jastrow.jast_qmckl_type_nucl_num)
+interface: ezfio, provider
+
+[jast_qmckl_b_vector]
+doc: electron-electron parameters in QMCkl Jastrow
+type: double precision
+size: (jastrow.jast_qmckl_bord_num+1)
+interface: ezfio, provider
+
+[jast_qmckl_c_vector]
+doc: electron-electron-nucleus parameters in QMCkl Jastrow
+type: double precision
+size: (jastrow.jast_qmckl_c_vector_size)
+interface: ezfio, provider
+
+
+
+

src/jastrow/NEED

@@ -0,0 +1,2 @@
+nuclei
+electrons

src/jastrow/README.md

@@ -0,0 +1,3 @@
+# Jastrow
+
+Information relative to the Jastrow factor in trans-correlated calculations.

src/non_h_ints_mu/NEED

@@ -1,3 +1,4 @@
 qmckl
+jastrow
 ao_tc_eff_map
 bi_ortho_mos

src/non_h_ints_mu/qmckl.irp.f

@@ -26,77 +26,43 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
 
 
   ! Jastrow parameters
-  rc =  qmckl_set_jastrow_champ_type_nucl_num     (qmckl_ctx_jastrow, 2_8)
+  rc =  qmckl_set_jastrow_champ_type_nucl_num(qmckl_ctx_jastrow, 1_8*jast_qmckl_type_nucl_num)
   rc = qmckl_check(qmckl_ctx_jastrow, rc)
   if (rc /= QMCKL_SUCCESS) stop -1
 
-  rc =  qmckl_set_jastrow_champ_type_nucl_vector  (qmckl_ctx_jastrow, (/0_8,1_8,1_8/), 1_8*nucl_num)
+  rc =  qmckl_set_jastrow_champ_type_nucl_vector(qmckl_ctx_jastrow, 1_8*jast_qmckl_type_nucl_vector-1_8, 1_8*nucl_num)
   rc = qmckl_check(qmckl_ctx_jastrow, rc)
   if (rc /= QMCKL_SUCCESS) stop -1
 
-  rc =  qmckl_set_jastrow_champ_rescale_factor_ee (qmckl_ctx_jastrow, 0.6d0)
+  rc =  qmckl_set_jastrow_champ_rescale_factor_ee(qmckl_ctx_jastrow, jast_qmckl_rescale_ee)
   rc = qmckl_check(qmckl_ctx_jastrow, rc)
   if (rc /= QMCKL_SUCCESS) stop -1
 
-  rc =  qmckl_set_jastrow_champ_rescale_factor_en (qmckl_ctx_jastrow, (/0.6d0, 0.6d0 /), 2_8 )
+  rc =  qmckl_set_jastrow_champ_rescale_factor_en(qmckl_ctx_jastrow, jast_qmckl_rescale_en, 1_8*jast_qmckl_type_nucl_num)
   rc = qmckl_check(qmckl_ctx_jastrow, rc)
   if (rc /= QMCKL_SUCCESS) stop -1
 
-  rc =  qmckl_set_jastrow_champ_aord_num          (qmckl_ctx_jastrow, 5_8)
+  rc =  qmckl_set_jastrow_champ_aord_num(qmckl_ctx_jastrow, jast_qmckl_aord_num*1_8)
   rc = qmckl_check(qmckl_ctx_jastrow, rc)
   if (rc /= QMCKL_SUCCESS) stop -1
 
-  rc =  qmckl_set_jastrow_champ_bord_num          (qmckl_ctx_jastrow, 5_8)
+  rc =  qmckl_set_jastrow_champ_a_vector(qmckl_ctx_jastrow, jast_qmckl_a_vector, 1_8*size(jast_qmckl_a_vector))
   rc = qmckl_check(qmckl_ctx_jastrow, rc)
   if (rc /= QMCKL_SUCCESS) stop -1
 
-  rc =  qmckl_set_jastrow_champ_cord_num          (qmckl_ctx_jastrow, 0_8)
+  rc =  qmckl_set_jastrow_champ_bord_num(qmckl_ctx_jastrow, jast_qmckl_bord_num*1_8)
   rc = qmckl_check(qmckl_ctx_jastrow, rc)
   if (rc /= QMCKL_SUCCESS) stop -1
 
-!  double precision :: a_vector(12) = dble(&
+  rc =  qmckl_set_jastrow_champ_b_vector(qmckl_ctx_jastrow, jast_qmckl_b_vector, 1_8*size(jast_qmckl_b_vector))
-!           (/ 0.00000000,  0.00000000, -0.71168405, -0.44415699, -0.13865109,  0.07002267 , &
-!              0.00000000,  0.00000000, -0.11379992,  0.04542846,  0.01696997, -0.01809299 /) )
-
-!  double precision :: b_vector(6) = dble(&
-!           (/  0.00000000,  0.65603311,  0.14581988,  0.03138163,  0.00153156, -0.00447302 /) )
-
-!  double precision :: c_vector(46) = &
-!           (/ 1.06384279d0, -1.44303973d0, -0.92409833d0,  0.11845356d0, -0.02980776d0, &
-!              1.07048863d0,  0.06009623d0, -0.01854872d0, -0.00915398d0,  0.01324198d0, &
-!             -0.00504959d0, -0.01202497d0, -0.00531644d0,  0.15101629d0, -0.00723831d0, &
-!             -0.00384182d0, -0.00295036d0, -0.00114583d0,  0.00158107d0, -0.00078107d0, &
-!             -0.00080000d0, -0.14140576d0, -0.00237271d0, -0.03006706d0,  0.01537009d0, &
-!             -0.02327226d0,  0.16502789d0, -0.01458259d0, -0.09946065d0,  0.00850029d0, &
-!             -0.02969361d0, -0.01159547d0,  0.00516313d0,  0.00405247d0, -0.02200886d0, &
-!              0.03376709d0,  0.01277767d0, -0.01523013d0, -0.00739224d0, -0.00463953d0, &
-!              0.00003174d0, -0.01421128d0,  0.00808140d0,  0.00612988d0, -0.00610632d0, &
-!              0.01926215d0 /)
-
-!     a_vector = 0.d0
-!     b_vector = 0.d0
-!     c_vector = 0.d0
-
-   double precision :: a_vector(12) = dble(&
-            (/ 0.00000000 , 0.00000000, -0.45105821, -0.23519218, -0.03825391,  0.10072866, &
-               0.00000000 , 0.00000000, -0.06930592, -0.02909224, -0.00134650,  0.01477242 /) )
-
-   double precision :: b_vector(6) = dble(&
-            (/  0.00000000,  0.00000000,  0.29217862, -0.00450671, -0.02925982, -0.01381532 /) )
-
-   double precision :: c_vector(46)
-   c_vector = 0.d0
-
-  rc =  qmckl_set_jastrow_champ_a_vector(qmckl_ctx_jastrow, a_vector, 12_8)
   rc = qmckl_check(qmckl_ctx_jastrow, rc)
   if (rc /= QMCKL_SUCCESS) stop -1
 
-  rc =  qmckl_set_jastrow_champ_b_vector(qmckl_ctx_jastrow, b_vector, 6_8)
-  rc = qmckl_check(qmckl_ctx_jastrow, rc)
-  if (rc /= QMCKL_SUCCESS) stop -1
 
-! rc =  qmckl_set_jastrow_champ_c_vector(qmckl_ctx_jastrow, c_vector, 46_8)
+  if (jast_qmckl_cord_num > 0) then
-! rc = qmckl_check(qmckl_ctx_jastrow, rc)
+    rc =  qmckl_set_jastrow_champ_c_vector(qmckl_ctx_jastrow, jast_qmckl_c_vector, 1_8*jast_qmckl_c_vector_size)
-! if (rc /= QMCKL_SUCCESS) stop -1
+    rc = qmckl_check(qmckl_ctx_jastrow, rc)
+    if (rc /= QMCKL_SUCCESS) stop -1
+  endif
 
 END_PROVIDER

src/nuclei/EZFIO.cfg

@@ -5,7 +5,7 @@ interface: ezfio, provider
 
 [nucl_label]
 doc:  Nuclear labels
-type: character*(32) 
+type: character*(32)
 size: (nuclei.nucl_num)
 interface: ezfio, provider
 
@@ -17,7 +17,7 @@ interface: ezfio, provider
 
 [nucl_coord]
 doc:  Nuclear coordinates in the format (:, {x,y,z})
-type: double precision 
+type: double precision
 size: (nuclei.nucl_num,3)
 interface: ezfio
 
@@ -37,11 +37,12 @@ type: logical
 doc: If true, the calculation uses periodic boundary conditions
 interface: ezfio, provider, ocaml
 default: false
+
 [n_pts_charge]
 type: integer
 doc: Number of point charges to be added to the potential
 interface: ezfio
-default: 0                                                                                                                
+default: 0
 
 [pts_charge_z]
 type: double precision