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https://github.com/LCPQ/quantum_package
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Bug with gfortran
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@ -13,7 +13,7 @@ BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num_align,mo_tot_
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ao_kinetic_integral, &
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ao_kinetic_integral, &
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size(ao_kinetic_integral,1), &
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size(ao_kinetic_integral,1), &
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mo_kinetic_integral, &
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mo_kinetic_integral, &
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size(mo_kinetic_integral,1), &
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size(mo_kinetic_integral,1) &
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)
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)
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endif
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endif
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if (write_mo_one_integrals) then
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if (write_mo_one_integrals) then
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@ -15,7 +15,7 @@ BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num_align,mo_to
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ao_nucl_elec_integral, &
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ao_nucl_elec_integral, &
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size(ao_nucl_elec_integral,1), &
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size(ao_nucl_elec_integral,1), &
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mo_nucl_elec_integral, &
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mo_nucl_elec_integral, &
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size(mo_nucl_elec_integral,1), &
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size(mo_nucl_elec_integral,1) &
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)
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)
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endif
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endif
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if (write_mo_one_integrals) then
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if (write_mo_one_integrals) then
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@ -42,7 +42,7 @@ BEGIN_PROVIDER [double precision, mo_nucl_elec_integral_per_atom, (mo_tot_num_al
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ao_nucl_elec_integral_per_atom(1,1,k), &
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ao_nucl_elec_integral_per_atom(1,1,k), &
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size(ao_nucl_elec_integral_per_atom,1), &
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size(ao_nucl_elec_integral_per_atom,1), &
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mo_nucl_elec_integral_per_atom(1,1,k), &
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mo_nucl_elec_integral_per_atom(1,1,k), &
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size(mo_nucl_elec_integral_per_atom,1), &
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size(mo_nucl_elec_integral_per_atom,1) &
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)
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)
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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@ -13,7 +13,7 @@ BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num_align,mo_tot_n
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ao_pseudo_integral, &
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ao_pseudo_integral, &
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size(ao_pseudo_integral,1), &
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size(ao_pseudo_integral,1), &
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mo_pseudo_integral, &
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mo_pseudo_integral, &
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size(mo_pseudo_integral,1), &
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size(mo_pseudo_integral,1) &
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)
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)
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endif
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endif
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if (write_mo_one_integrals) then
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if (write_mo_one_integrals) then
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@ -12,19 +12,19 @@
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ao_dipole_x, &
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ao_dipole_x, &
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size(ao_dipole_x,1), &
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size(ao_dipole_x,1), &
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mo_dipole_x, &
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mo_dipole_x, &
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size(mo_dipole_x,1), &
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size(mo_dipole_x,1) &
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)
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)
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call ao_to_mo( &
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call ao_to_mo( &
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ao_dipole_y, &
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ao_dipole_y, &
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size(ao_dipole_y,1), &
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size(ao_dipole_y,1), &
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mo_dipole_y, &
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mo_dipole_y, &
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size(mo_dipole_y,1), &
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size(mo_dipole_y,1) &
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)
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)
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call ao_to_mo( &
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call ao_to_mo( &
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ao_dipole_z, &
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ao_dipole_z, &
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size(ao_dipole_z,1), &
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size(ao_dipole_z,1), &
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mo_dipole_z, &
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mo_dipole_z, &
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size(mo_dipole_z,1), &
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size(mo_dipole_z,1) &
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)
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)
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END_PROVIDER
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END_PROVIDER
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@ -42,19 +42,19 @@ END_PROVIDER
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ao_spread_x, &
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ao_spread_x, &
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size(ao_spread_x,1), &
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size(ao_spread_x,1), &
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mo_spread_x, &
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mo_spread_x, &
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size(mo_spread_x,1), &
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size(mo_spread_x,1) &
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)
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)
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call ao_to_mo( &
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call ao_to_mo( &
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ao_spread_y, &
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ao_spread_y, &
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size(ao_spread_y,1), &
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size(ao_spread_y,1), &
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mo_spread_y, &
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mo_spread_y, &
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size(mo_spread_y,1), &
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size(mo_spread_y,1) &
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)
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)
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call ao_to_mo( &
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call ao_to_mo( &
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ao_spread_z, &
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ao_spread_z, &
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size(ao_spread_z,1), &
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size(ao_spread_z,1), &
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mo_spread_z, &
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mo_spread_z, &
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size(mo_spread_z,1), &
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size(mo_spread_z,1) &
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)
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)
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END_PROVIDER
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END_PROVIDER
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