LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-07-03 18:05:59 +02:00
Code Issues Releases Wiki Activity

Merge branch 'master' of github.com:LCPQ/quantum_package

Browse Source 
Conflicts:
	src/Integrals_Bielec/map_integrals.irp.f
This commit is contained in:
Anthony Scemama 2018-06-07 19:31:15 +02:00
commit 2e326c33e3
2 changed files with 9 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
configure vendored
View File

@ -76,6 +76,11 @@ from collections import namedtuple
Info = namedtuple("Info", ["url", "description", "default_path"]) Info = namedtuple("Info", ["url", "description", "default_path"])
path_github = {"head": "http://github.com", "tail": "archive/master.tar.gz"} path_github = {"head": "http://github.com", "tail": "archive/master.tar.gz"}
def path_gitlab(user,project,branch):
"""For example,
https://gitlab.com/scemama/resultsFile/-/archive/master/resultsFile-master.tar.gz
"""
return "http://gitlab.com/%(user)s/%(project)s/-/archive/%(branch)s/%(project)s-%(branch)s.tar.gz"%locals()
ocaml = Info( ocaml = Info(
url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh', url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh',
@ -113,7 +118,7 @@ docopt = Info(
default_path=join(QP_ROOT_INSTALL, "docopt")) default_path=join(QP_ROOT_INSTALL, "docopt"))
resultsFile = Info( resultsFile = Info(
url='{head}/LCPQ/resultsFile/{tail}'.format(**path_github), url=path_gitlab("scemama","resultsFile","master"),
description=' resultsFile', description=' resultsFile',
default_path=join(QP_ROOT_INSTALL, "resultsFile")) default_path=join(QP_ROOT_INSTALL, "resultsFile"))
@ -128,7 +133,7 @@ emsl = Info(
default_path=join(QP_ROOT_INSTALL, "emsl")) default_path=join(QP_ROOT_INSTALL, "emsl"))
ezfio = Info( ezfio = Info(
url='{head}/LCPQ/EZFIO/{tail}'.format(**path_github), url=path_gitlab("scemama","EZFIO","master"),
description=' EZFIO', description=' EZFIO',
default_path=join(QP_ROOT_INSTALL, "EZFIO")) default_path=join(QP_ROOT_INSTALL, "EZFIO"))

5
src/Integrals_Bielec/map_integrals.irp.f
View File

@ -477,7 +477,6 @@ subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map)
out_val(i) = dble(tmp) out_val(i) = dble(tmp)
endif endif
enddo enddo
end end
subroutine get_mo_bielec_integrals_ij(k,l,sze,out_array,map) subroutine get_mo_bielec_integrals_ij(k,l,sze,out_array,map)
@ -556,7 +555,7 @@ subroutine get_mo_bielec_integrals_coulomb_ii(k,l,sze,out_val,map)
call bielec_integrals_index(k,i,l,i,hash(i)) call bielec_integrals_index(k,i,l,i,hash(i))
enddo enddo
if (key_kind == 8) then if (integral_kind == 8) then
call map_get_many(map, hash, out_val, sze) call map_get_many(map, hash, out_val, sze)
else else
call map_get_many(map, hash, tmp_val, sze) call map_get_many(map, hash, tmp_val, sze)
@ -589,7 +588,7 @@ subroutine get_mo_bielec_integrals_exch_ii(k,l,sze,out_val,map)
call bielec_integrals_index(k,i,i,l,hash(i)) call bielec_integrals_index(k,i,i,l,hash(i))
enddo enddo
if (key_kind == 8) then if (integral_kind == 8) then
call map_get_many(map, hash, out_val, sze) call map_get_many(map, hash, out_val, sze)
else else
call map_get_many(map, hash, tmp_val, sze) call map_get_many(map, hash, tmp_val, sze)