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Merge branch 'LCPQ-master'

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This commit is contained in:
Anthony Scemama 2016-09-22 12:29:26 +02:00
commit a305140125
4 changed files with 10 additions and 10 deletions
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2
src/Integrals_Monoelec/kin_mo_ints.irp.f
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@ -13,7 +13,7 @@ BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num_align,mo_tot_
ao_kinetic_integral, &
size(ao_kinetic_integral,1), &
mo_kinetic_integral, &
size(mo_kinetic_integral,1), &
size(mo_kinetic_integral,1) &
)
endif
if (write_mo_one_integrals) then

4
src/Integrals_Monoelec/pot_mo_ints.irp.f
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@ -13,7 +13,7 @@ BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num_align,mo_to
ao_nucl_elec_integral, &
size(ao_nucl_elec_integral,1), &
mo_nucl_elec_integral, &
size(mo_nucl_elec_integral,1), &
size(mo_nucl_elec_integral,1) &
)
endif
if (write_mo_one_integrals) then
@ -38,7 +38,7 @@ BEGIN_PROVIDER [double precision, mo_nucl_elec_integral_per_atom, (mo_tot_num_al
ao_nucl_elec_integral_per_atom(1,1,k), &
size(ao_nucl_elec_integral_per_atom,1), &
mo_nucl_elec_integral_per_atom(1,1,k), &
size(mo_nucl_elec_integral_per_atom,1), &
size(mo_nucl_elec_integral_per_atom,1) &
)
enddo

2
src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f
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@ -13,7 +13,7 @@ BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num_align,mo_tot_n
ao_pseudo_integral, &
size(ao_pseudo_integral,1), &
mo_pseudo_integral, &
size(mo_pseudo_integral,1), &
size(mo_pseudo_integral,1) &
)
endif
if (write_mo_one_integrals) then

12
src/Integrals_Monoelec/spread_dipole_mo.irp.f
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@ -12,19 +12,19 @@
ao_dipole_x, &
size(ao_dipole_x,1), &
mo_dipole_x, &
size(mo_dipole_x,1), &
size(mo_dipole_x,1) &
)
call ao_to_mo( &
ao_dipole_y, &
size(ao_dipole_y,1), &
mo_dipole_y, &
size(mo_dipole_y,1), &
size(mo_dipole_y,1) &
)
call ao_to_mo( &
ao_dipole_z, &
size(ao_dipole_z,1), &
mo_dipole_z, &
size(mo_dipole_z,1), &
size(mo_dipole_z,1) &
)
END_PROVIDER
@ -42,19 +42,19 @@ END_PROVIDER
ao_spread_x, &
size(ao_spread_x,1), &
mo_spread_x, &
size(mo_spread_x,1), &
size(mo_spread_x,1) &
)
call ao_to_mo( &
ao_spread_y, &
size(ao_spread_y,1), &
mo_spread_y, &
size(mo_spread_y,1), &
size(mo_spread_y,1) &
)
call ao_to_mo( &
ao_spread_z, &
size(ao_spread_z,1), &
mo_spread_z, &
size(mo_spread_z,1), &
size(mo_spread_z,1) &
)
END_PROVIDER