diff --git a/configure b/configure index 85285f9b..a602eced 100755 --- a/configure +++ b/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")) diff --git a/plugins/All_singles/.gitignore b/plugins/All_singles/.gitignore new file mode 100644 index 00000000..7ac9fbf6 --- /dev/null +++ b/plugins/All_singles/.gitignore @@ -0,0 +1,5 @@ +IRPF90_temp/ +IRPF90_man/ +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/plugins/Full_CI_ZMQ/.gitignore b/plugins/Full_CI_ZMQ/.gitignore new file mode 100644 index 00000000..7ac9fbf6 --- /dev/null +++ b/plugins/Full_CI_ZMQ/.gitignore @@ -0,0 +1,5 @@ +IRPF90_temp/ +IRPF90_man/ +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/plugins/mrcepa0/.gitignore b/plugins/mrcepa0/.gitignore new file mode 100644 index 00000000..7ac9fbf6 --- /dev/null +++ b/plugins/mrcepa0/.gitignore @@ -0,0 +1,5 @@ +IRPF90_temp/ +IRPF90_man/ +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py index 1c541a21..6823df81 100755 --- a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py +++ b/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 # # ~#~#~#~#~#~ # @@ -344,19 +345,18 @@ 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: ezfio.set_pseudo_do_pseudo(True) - + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # # Z _ e f f , a l p h a / b e t a _ e l e c # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # ezfio.pseudo_charge_remove = array_z_remove - ezfio.nuclei_nucl_charge = [ - i - j for i, j in zip(ezfio.nuclei_nucl_charge, array_z_remove) - ] + ezfio.nuclei_nucl_charge = [i - j for i, j in zip(ezfio.nuclei_nucl_charge, array_z_remove)] import math num_elec = sum(ezfio.nuclei_nucl_charge) diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index 0667c376..b49609b3 100755 --- a/scripts/module/module_handler.py +++ b/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") diff --git a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f index b34b201e..6f1fd905 100644 --- a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f +++ b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f @@ -3,7 +3,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)] BEGIN_DOC ! Pseudo-potential integrals END_DOC - + if (read_ao_one_integrals) then call read_one_e_integrals('ao_pseudo_integral', ao_pseudo_integral,& size(ao_pseudo_integral,1), size(ao_pseudo_integral,2)) @@ -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) +& diff --git a/src/Pseudo/EZFIO.cfg b/src/Pseudo/EZFIO.cfg index fc23b678..04eea7c6 100644 --- a/src/Pseudo/EZFIO.cfg +++ b/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 + diff --git a/src/Utils/map_module.f90 b/src/Utils/map_module.f90 index 80260233..1a42bfde 100644 --- a/src/Utils/map_module.f90 +++ b/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(map_size_kind) :: n_elements + integer(kind=map_size_kind) :: map_size + 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 diff --git a/tests/input/h2o.xyz b/tests/input/h2o.xyz index e8cd039b..99268e5d 100644 --- a/tests/input/h2o.xyz +++ b/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