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

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This commit is contained in:
Anthony Scemama 2018-05-24 16:21:33 +02:00
commit e89eeae6ec
2 changed files with 5 additions and 5 deletions
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2
configure vendored
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@ -138,7 +138,7 @@ zeromq = Info(
default_path=join(QP_ROOT_LIB, "libzmq.a")) default_path=join(QP_ROOT_LIB, "libzmq.a"))
gmp= Info( gmp= Info(
url='https://gmplib.org/download/gmp/gmp-6.1.2.tar.bz2', url='ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2',
description=' The GNU Multiple Precision Arithmetic Library', description=' The GNU Multiple Precision Arithmetic Library',
default_path=join(QP_ROOT_LIB, "libgmp.a")) default_path=join(QP_ROOT_LIB, "libgmp.a"))

8
src/Integrals_Bielec/map_integrals.irp.f
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@ -100,7 +100,7 @@ subroutine bielec_integrals_index_reverse(i,j,k,l,i1)
call bielec_integrals_index(i(ii),j(ii),k(ii),l(ii),i2) call bielec_integrals_index(i(ii),j(ii),k(ii),l(ii),i2)
if (i1 /= i2) then if (i1 /= i2) then
print *, i1, i2 print *, i1, i2
print *, i(ii), j(jj), k(jj), l(jj) print *, i(ii), j(ii), k(ii), l(ii)
stop 'bielec_integrals_index_reverse failed' stop 'bielec_integrals_index_reverse failed'
endif endif
endif endif
@ -447,7 +447,7 @@ subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map)
call bielec_integrals_index(i,j,k,l,hash(i)) call bielec_integrals_index(i,j,k,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)
@ -534,7 +534,7 @@ 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)
@ -567,7 +567,7 @@ 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)