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Remove debug
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199a48c98d
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2
external/qp2-dependencies
vendored
2
external/qp2-dependencies
vendored
@ -1 +1 @@
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Subproject commit bc856147f6e626a6616b20344e5b8e3f30f44a92
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Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0
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@ -1,7 +1,7 @@
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! Spherical to cartesian transformation matrix obtained with
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! Horton (http://theochem.github.com/horton/, 2015)
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! First index is the index of the carteisan AO, obtained by ao_power_index
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! First index is the index of the cartesian AO, obtained by ao_power_index
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! Second index is the index of the spherical AO
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BEGIN_PROVIDER [ double precision, cart_to_sphe_0, (1,1) ]
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@ -9,7 +9,7 @@
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double precision :: weight, r(3)
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double precision :: cpu0,cpu1,nuclei_part_z,nuclei_part_y,nuclei_part_x
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call cpu_time(cpu0)
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! call cpu_time(cpu0)
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z_dipole_moment = 0.d0
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y_dipole_moment = 0.d0
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x_dipole_moment = 0.d0
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@ -26,10 +26,10 @@
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enddo
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enddo
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print*,'electron part for z_dipole = ',z_dipole_moment
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print*,'electron part for y_dipole = ',y_dipole_moment
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print*,'electron part for x_dipole = ',x_dipole_moment
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! print*,'electron part for z_dipole = ',z_dipole_moment
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! print*,'electron part for y_dipole = ',y_dipole_moment
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! print*,'electron part for x_dipole = ',x_dipole_moment
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!
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nuclei_part_z = 0.d0
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nuclei_part_y = 0.d0
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nuclei_part_x = 0.d0
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@ -38,18 +38,18 @@
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nuclei_part_y += nucl_charge(i) * nucl_coord(i,2)
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nuclei_part_x += nucl_charge(i) * nucl_coord(i,1)
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enddo
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print*,'nuclei part for z_dipole = ',nuclei_part_z
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print*,'nuclei part for y_dipole = ',nuclei_part_y
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print*,'nuclei part for x_dipole = ',nuclei_part_x
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! print*,'nuclei part for z_dipole = ',nuclei_part_z
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! print*,'nuclei part for y_dipole = ',nuclei_part_y
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! print*,'nuclei part for x_dipole = ',nuclei_part_x
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!
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do istate = 1, N_states
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z_dipole_moment(istate) += nuclei_part_z
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y_dipole_moment(istate) += nuclei_part_y
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x_dipole_moment(istate) += nuclei_part_x
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enddo
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call cpu_time(cpu1)
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print*,'Time to provide the dipole moment :',cpu1-cpu0
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! call cpu_time(cpu1)
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! print*,'Time to provide the dipole moment :',cpu1-cpu0
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END_PROVIDER
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