Merge branch 'master' into master

configure

@@ -122,7 +122,7 @@ docopt = Info(
     default_path=join(QP_ROOT_INSTALL, "docopt"))
 
 resultsFile = Info(
-    url='{head}/LCPQ/resultsFile/{tail}'.format(**path_github),
+    url='{head}/TApplencourt/resultsFile/{tail}'.format(**path_github),
     description=' resultsFile',
     default_path=join(QP_ROOT_INSTALL, "resultsFile"))
 

plugins/All_singles/.gitignore

@@ -0,0 +1,5 @@
+IRPF90_temp/
+IRPF90_man/
+irpf90.make
+irpf90_entities
+tags

plugins/Full_CI_ZMQ/.gitignore

@@ -0,0 +1,5 @@
+IRPF90_temp/
+IRPF90_man/
+irpf90.make
+irpf90_entities
+tags

plugins/mrcepa0/.gitignore

@@ -0,0 +1,5 @@
+IRPF90_temp/
+IRPF90_man/
+irpf90.make
+irpf90_entities
+tags

scripts/ezfio_interface/qp_convert_output_to_ezfio.py

@@ -20,17 +20,18 @@ from functools import reduce
 # Add to the path #
 # ~#~#~#~#~#~#~#~ #
 
-
 try:
     QP_ROOT = os.environ["QP_ROOT"]
 except:
     print "Error: QP_ROOT environment variable not found."
     sys.exit(1)
 else:
+
     sys.path = [ QP_ROOT + "/install/EZFIO/Python", 
                  QP_ROOT + "/resultsFile", 
                  QP_ROOT + "/scripts"] + sys.path
 
+
 # ~#~#~#~#~#~ #
 # I m p o r t #
 # ~#~#~#~#~#~ #
@@ -344,6 +345,7 @@ def write_ezfio(res, filename):
     try:
         pseudo_str = res_file.get_pseudo()
         matrix, array_l_max_block, array_z_remove = parse_str(pseudo_str)
+
     except:
         ezfio.set_pseudo_do_pseudo(False)
     else:
@@ -354,9 +356,7 @@ def write_ezfio(res, filename):
         # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
 
         ezfio.pseudo_charge_remove = array_z_remove
-        ezfio.nuclei_nucl_charge = [
+        ezfio.nuclei_nucl_charge = [i - j for i, j in zip(ezfio.nuclei_nucl_charge, array_z_remove)]
-            i - j for i, j in zip(ezfio.nuclei_nucl_charge, array_z_remove)
-        ]
 
         import math
         num_elec = sum(ezfio.nuclei_nucl_charge)

scripts/module/module_handler.py

@@ -298,6 +298,7 @@ if __name__ == '__main__':
                 # Don't update if we are not in the main repository
                 from is_master_repository import is_master_repository
                 if not is_master_repository:
+                    print >>  sys.stderr, 'Not in the master repo'
                     sys.exit()
 
                 path = os.path.join(module_abs, ".gitignore")

src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f

@@ -53,13 +53,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
   call wall_time(wall_1)
   call cpu_time(cpu_1)
   
-!write(33,*) 'xxxLOCxxx'
-!write(33,*)   'pseudo_klocmax', pseudo_klocmax
-!write(33,*)  'pseudo_v_k_transp ', pseudo_v_k_transp 
-!write(33,*)  'pseudo_n_k_transp ', pseudo_n_k_transp 
-!write(33,*)  'pseudo_dz_k_transp', pseudo_dz_k_transp
-!write(33,*) 'xxxLOCxxx'
-
   thread_num = 0
   !$OMP PARALLEL                                                     &
       !$OMP DEFAULT (NONE)                                           &
@@ -109,14 +102,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
                 pseudo_n_k_transp (1,k), & 
                 pseudo_dz_k_transp(1,k), & 
                 A_center,power_A,alpha,B_center,power_B,beta,C_center)
-!  write(33,*) i,j,k
-!  write(33,*) A_center,power_A,alpha,B_center,power_B,beta,C_center, &
-!      Vloc(pseudo_klocmax, &
-!        pseudo_v_k_transp (1,k), &
-!        pseudo_n_k_transp (1,k), &
-!        pseudo_dz_k_transp(1,k), &
-!        A_center,power_A,alpha,B_center,power_B,beta,C_center)
-!  write(33,*)
                     
           enddo
           ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) +&

src/Pseudo/EZFIO.cfg

@@ -86,4 +86,16 @@ doc: QMC grid
 interface: ezfio
 size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
 
+[disk_access_pseudo_local_integrals]
+type: Disk_access
+doc: Read/Write the local ntegrals from/to disk [ Write | Read | None ]
+interface: ezfio,provider,ocaml
+default: None
+
+[disk_access_pseudo_no_local_integrals]
+type: Disk_access
+doc: Read/Write the no-local ntegrals from/to disk [ Write | Read | None ]
+interface: ezfio,provider,ocaml
+default: None
+
 

src/Utils/map_module.f90

@@ -17,6 +17,7 @@ module map_module
 ! should be called before getting data from the map.
 
  use omp_lib
+ use iso_fortran_env
  
  integer, parameter             :: integral_kind = 8
  
@@ -27,7 +28,11 @@ module map_module
  integer, parameter             :: map_size_kind = 8
  
  integer,   parameter           :: map_shift = -15
- integer*8, parameter           :: map_mask  = ibset(0_8,15)-1_8
+integer*8, parameter           :: map_mask  = ibset(0_8,15)-1_8
+
+  integer(kind=int16), parameter :: z_kind = 0
+  integer(kind=int16), parameter :: o_kind = 1
+  integer(kind=int16), parameter           :: map_mask  = ibset(z_kind,15)-o_kind
 
  type cache_map_type
   real(integral_kind), pointer   :: value(:)
@@ -45,8 +50,13 @@ module map_module
   integer*8, pointer             :: consolidated_idx(:)
   logical                        :: sorted
   logical                        :: consolidated
-  integer(map_size_kind)         :: map_size
+  integer(kind=map_size_kind)         :: map_size
-  integer(map_size_kind)         :: n_elements
+  integer(kind=map_size_kind)         :: n_elements
+
+  integer(kind=int16)         :: map_size
+  integer(kind=int16)         :: n_elements
+
+
   integer(omp_lock_kind)         :: lock
  end type map_type
 

tests/input/h2o.xyz

@@ -1,6 +1,6 @@
 3
 XYZ file: coordinates in Angstrom
-H          0.7510000000          0.1940000000          0.0000000000
 O          0.0000000000         -0.3880000000          0.0000000000
+H          0.7510000000          0.1940000000          0.0000000000
 H         -0.7510000000          0.1940000000          0.0000000000