LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 12:23:48 +01:00
Code Issues Releases Wiki Activity

Merge branch 'master' into master

Browse Source
This commit is contained in:
Thomas Applencourt 2017-01-19 16:10:32 -06:00 committed by GitHub
commit 6185049a20
10 changed files with 49 additions and 26 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
configure vendored
View File

@ -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"))

5
plugins/All_singles/.gitignore vendored Normal file
View File

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

5
plugins/Full_CI_ZMQ/.gitignore vendored Normal file
View File

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

5
plugins/mrcepa0/.gitignore vendored Normal file
View File

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

10
scripts/ezfio_interface/qp_convert_output_to_ezfio.py
View File

@ -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)

1
scripts/module/module_handler.py
View File

@ -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")

17
src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f
View File

@ -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) +&

12
src/Pseudo/EZFIO.cfg
View File

@ -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

16
src/Utils/map_module.f90
View File

@ -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

2
tests/input/h2o.xyz
View File

@ -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