mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-16 17:48:32 +02:00
Merge branch 'master' into master
This commit is contained in:
commit
6185049a20
2
configure
vendored
2
configure
vendored
@ -122,7 +122,7 @@ docopt = Info(
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default_path=join(QP_ROOT_INSTALL, "docopt"))
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default_path=join(QP_ROOT_INSTALL, "docopt"))
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resultsFile = Info(
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resultsFile = Info(
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url='{head}/LCPQ/resultsFile/{tail}'.format(**path_github),
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url='{head}/TApplencourt/resultsFile/{tail}'.format(**path_github),
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description=' resultsFile',
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description=' resultsFile',
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default_path=join(QP_ROOT_INSTALL, "resultsFile"))
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default_path=join(QP_ROOT_INSTALL, "resultsFile"))
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5
plugins/All_singles/.gitignore
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5
plugins/All_singles/.gitignore
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@ -0,0 +1,5 @@
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IRPF90_temp/
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IRPF90_man/
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irpf90.make
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irpf90_entities
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tags
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5
plugins/Full_CI_ZMQ/.gitignore
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5
plugins/Full_CI_ZMQ/.gitignore
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@ -0,0 +1,5 @@
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IRPF90_temp/
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IRPF90_man/
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irpf90.make
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irpf90_entities
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tags
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5
plugins/mrcepa0/.gitignore
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5
plugins/mrcepa0/.gitignore
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Normal file
@ -0,0 +1,5 @@
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IRPF90_temp/
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IRPF90_man/
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irpf90.make
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irpf90_entities
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tags
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@ -20,17 +20,18 @@ from functools import reduce
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# Add to the path #
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# Add to the path #
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# ~#~#~#~#~#~#~#~ #
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# ~#~#~#~#~#~#~#~ #
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try:
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try:
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QP_ROOT = os.environ["QP_ROOT"]
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QP_ROOT = os.environ["QP_ROOT"]
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except:
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except:
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print "Error: QP_ROOT environment variable not found."
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print "Error: QP_ROOT environment variable not found."
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sys.exit(1)
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sys.exit(1)
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else:
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else:
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sys.path = [ QP_ROOT + "/install/EZFIO/Python",
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sys.path = [ QP_ROOT + "/install/EZFIO/Python",
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QP_ROOT + "/resultsFile",
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QP_ROOT + "/resultsFile",
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QP_ROOT + "/scripts"] + sys.path
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QP_ROOT + "/scripts"] + sys.path
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# ~#~#~#~#~#~ #
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# ~#~#~#~#~#~ #
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# I m p o r t #
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# I m p o r t #
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# ~#~#~#~#~#~ #
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# ~#~#~#~#~#~ #
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@ -344,6 +345,7 @@ def write_ezfio(res, filename):
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try:
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try:
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pseudo_str = res_file.get_pseudo()
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pseudo_str = res_file.get_pseudo()
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matrix, array_l_max_block, array_z_remove = parse_str(pseudo_str)
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matrix, array_l_max_block, array_z_remove = parse_str(pseudo_str)
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except:
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except:
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ezfio.set_pseudo_do_pseudo(False)
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ezfio.set_pseudo_do_pseudo(False)
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else:
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else:
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@ -354,9 +356,7 @@ def write_ezfio(res, filename):
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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ezfio.pseudo_charge_remove = array_z_remove
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ezfio.pseudo_charge_remove = array_z_remove
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ezfio.nuclei_nucl_charge = [
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ezfio.nuclei_nucl_charge = [i - j for i, j in zip(ezfio.nuclei_nucl_charge, array_z_remove)]
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i - j for i, j in zip(ezfio.nuclei_nucl_charge, array_z_remove)
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]
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import math
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import math
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num_elec = sum(ezfio.nuclei_nucl_charge)
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num_elec = sum(ezfio.nuclei_nucl_charge)
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@ -298,6 +298,7 @@ if __name__ == '__main__':
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# Don't update if we are not in the main repository
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# Don't update if we are not in the main repository
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from is_master_repository import is_master_repository
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from is_master_repository import is_master_repository
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if not is_master_repository:
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if not is_master_repository:
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print >> sys.stderr, 'Not in the master repo'
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sys.exit()
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sys.exit()
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path = os.path.join(module_abs, ".gitignore")
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path = os.path.join(module_abs, ".gitignore")
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@ -53,13 +53,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
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call wall_time(wall_1)
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call wall_time(wall_1)
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call cpu_time(cpu_1)
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call cpu_time(cpu_1)
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!write(33,*) 'xxxLOCxxx'
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!write(33,*) 'pseudo_klocmax', pseudo_klocmax
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!write(33,*) 'pseudo_v_k_transp ', pseudo_v_k_transp
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!write(33,*) 'pseudo_n_k_transp ', pseudo_n_k_transp
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!write(33,*) 'pseudo_dz_k_transp', pseudo_dz_k_transp
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!write(33,*) 'xxxLOCxxx'
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thread_num = 0
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thread_num = 0
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!$OMP PARALLEL &
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP DEFAULT (NONE) &
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@ -109,14 +102,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
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pseudo_n_k_transp (1,k), &
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pseudo_n_k_transp (1,k), &
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pseudo_dz_k_transp(1,k), &
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pseudo_dz_k_transp(1,k), &
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A_center,power_A,alpha,B_center,power_B,beta,C_center)
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A_center,power_A,alpha,B_center,power_B,beta,C_center)
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! write(33,*) i,j,k
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! write(33,*) A_center,power_A,alpha,B_center,power_B,beta,C_center, &
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! Vloc(pseudo_klocmax, &
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! pseudo_v_k_transp (1,k), &
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! pseudo_n_k_transp (1,k), &
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! pseudo_dz_k_transp(1,k), &
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! A_center,power_A,alpha,B_center,power_B,beta,C_center)
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! write(33,*)
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enddo
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enddo
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ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) +&
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ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) +&
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@ -86,4 +86,16 @@ doc: QMC grid
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interface: ezfio
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interface: ezfio
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size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
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size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
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[disk_access_pseudo_local_integrals]
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type: Disk_access
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doc: Read/Write the local ntegrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[disk_access_pseudo_no_local_integrals]
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type: Disk_access
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doc: Read/Write the no-local ntegrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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@ -17,6 +17,7 @@ module map_module
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! should be called before getting data from the map.
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! should be called before getting data from the map.
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use omp_lib
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use omp_lib
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use iso_fortran_env
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integer, parameter :: integral_kind = 8
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integer, parameter :: integral_kind = 8
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@ -27,7 +28,11 @@ module map_module
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integer, parameter :: map_size_kind = 8
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integer, parameter :: map_size_kind = 8
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integer, parameter :: map_shift = -15
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integer, parameter :: map_shift = -15
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integer*8, parameter :: map_mask = ibset(0_8,15)-1_8
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integer*8, parameter :: map_mask = ibset(0_8,15)-1_8
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integer(kind=int16), parameter :: z_kind = 0
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integer(kind=int16), parameter :: o_kind = 1
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integer(kind=int16), parameter :: map_mask = ibset(z_kind,15)-o_kind
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type cache_map_type
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type cache_map_type
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real(integral_kind), pointer :: value(:)
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real(integral_kind), pointer :: value(:)
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@ -45,8 +50,13 @@ module map_module
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integer*8, pointer :: consolidated_idx(:)
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integer*8, pointer :: consolidated_idx(:)
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logical :: sorted
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logical :: sorted
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logical :: consolidated
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logical :: consolidated
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integer(map_size_kind) :: map_size
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integer(kind=map_size_kind) :: map_size
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integer(map_size_kind) :: n_elements
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integer(kind=map_size_kind) :: n_elements
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integer(kind=int16) :: map_size
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integer(kind=int16) :: n_elements
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integer(omp_lock_kind) :: lock
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integer(omp_lock_kind) :: lock
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end type map_type
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end type map_type
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@ -1,6 +1,6 @@
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3
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3
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XYZ file: coordinates in Angstrom
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XYZ file: coordinates in Angstrom
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H 0.7510000000 0.1940000000 0.0000000000
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O 0.0000000000 -0.3880000000 0.0000000000
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O 0.0000000000 -0.3880000000 0.0000000000
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H 0.7510000000 0.1940000000 0.0000000000
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H -0.7510000000 0.1940000000 0.0000000000
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H -0.7510000000 0.1940000000 0.0000000000
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