mirror of
https://github.com/LCPQ/quantum_package
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Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master
This commit is contained in:
commit
e89eeae6ec
2
configure
vendored
2
configure
vendored
@ -138,7 +138,7 @@ zeromq = Info(
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default_path=join(QP_ROOT_LIB, "libzmq.a"))
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default_path=join(QP_ROOT_LIB, "libzmq.a"))
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gmp= Info(
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gmp= Info(
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url='https://gmplib.org/download/gmp/gmp-6.1.2.tar.bz2',
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url='ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2',
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description=' The GNU Multiple Precision Arithmetic Library',
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description=' The GNU Multiple Precision Arithmetic Library',
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default_path=join(QP_ROOT_LIB, "libgmp.a"))
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default_path=join(QP_ROOT_LIB, "libgmp.a"))
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@ -100,7 +100,7 @@ subroutine bielec_integrals_index_reverse(i,j,k,l,i1)
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call bielec_integrals_index(i(ii),j(ii),k(ii),l(ii),i2)
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call bielec_integrals_index(i(ii),j(ii),k(ii),l(ii),i2)
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if (i1 /= i2) then
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if (i1 /= i2) then
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print *, i1, i2
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print *, i1, i2
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print *, i(ii), j(jj), k(jj), l(jj)
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print *, i(ii), j(ii), k(ii), l(ii)
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stop 'bielec_integrals_index_reverse failed'
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stop 'bielec_integrals_index_reverse failed'
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endif
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endif
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endif
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endif
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@ -447,7 +447,7 @@ subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map)
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call bielec_integrals_index(i,j,k,l,hash(i))
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call bielec_integrals_index(i,j,k,l,hash(i))
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enddo
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enddo
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if (key_kind == 8) then
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if (integral_kind == 8) then
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call map_get_many(map, hash, out_val, sze)
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call map_get_many(map, hash, out_val, sze)
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else
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else
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call map_get_many(map, hash, tmp_val, sze)
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call map_get_many(map, hash, tmp_val, sze)
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@ -534,7 +534,7 @@ subroutine get_mo_bielec_integrals_coulomb_ii(k,l,sze,out_val,map)
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call bielec_integrals_index(k,i,l,i,hash(i))
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call bielec_integrals_index(k,i,l,i,hash(i))
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enddo
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enddo
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if (key_kind == 8) then
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if (integral_kind == 8) then
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call map_get_many(map, hash, out_val, sze)
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call map_get_many(map, hash, out_val, sze)
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else
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else
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call map_get_many(map, hash, tmp_val, sze)
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call map_get_many(map, hash, tmp_val, sze)
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@ -567,7 +567,7 @@ subroutine get_mo_bielec_integrals_exch_ii(k,l,sze,out_val,map)
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call bielec_integrals_index(k,i,i,l,hash(i))
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call bielec_integrals_index(k,i,i,l,hash(i))
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enddo
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enddo
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if (key_kind == 8) then
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if (integral_kind == 8) then
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call map_get_many(map, hash, out_val, sze)
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call map_get_many(map, hash, out_val, sze)
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else
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else
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call map_get_many(map, hash, tmp_val, sze)
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call map_get_many(map, hash, tmp_val, sze)
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