From cf96b74b52443e63d20c8d414315299ce26591ad Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 16 Mar 2022 10:26:18 +0100 Subject: [PATCH] Remove debug --- external/qp2-dependencies | 2 +- src/ao_basis/spherical_to_cartesian.irp.f | 2 +- src/determinants/dipole_moments.irp.f | 22 +++++++++++----------- 3 files changed, 13 insertions(+), 13 deletions(-) diff --git a/external/qp2-dependencies b/external/qp2-dependencies index bc856147..90ee61f5 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit bc856147f6e626a6616b20344e5b8e3f30f44a92 +Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0 diff --git a/src/ao_basis/spherical_to_cartesian.irp.f b/src/ao_basis/spherical_to_cartesian.irp.f index 33a3bc89..336161f8 100644 --- a/src/ao_basis/spherical_to_cartesian.irp.f +++ b/src/ao_basis/spherical_to_cartesian.irp.f @@ -1,7 +1,7 @@ ! Spherical to cartesian transformation matrix obtained with ! Horton (http://theochem.github.com/horton/, 2015) -! First index is the index of the carteisan AO, obtained by ao_power_index +! First index is the index of the cartesian AO, obtained by ao_power_index ! Second index is the index of the spherical AO BEGIN_PROVIDER [ double precision, cart_to_sphe_0, (1,1) ] diff --git a/src/determinants/dipole_moments.irp.f b/src/determinants/dipole_moments.irp.f index 8a5f1a2d..733dd535 100644 --- a/src/determinants/dipole_moments.irp.f +++ b/src/determinants/dipole_moments.irp.f @@ -9,7 +9,7 @@ double precision :: weight, r(3) double precision :: cpu0,cpu1,nuclei_part_z,nuclei_part_y,nuclei_part_x - call cpu_time(cpu0) +! call cpu_time(cpu0) z_dipole_moment = 0.d0 y_dipole_moment = 0.d0 x_dipole_moment = 0.d0 @@ -26,10 +26,10 @@ enddo enddo - print*,'electron part for z_dipole = ',z_dipole_moment - print*,'electron part for y_dipole = ',y_dipole_moment - print*,'electron part for x_dipole = ',x_dipole_moment - +! print*,'electron part for z_dipole = ',z_dipole_moment +! print*,'electron part for y_dipole = ',y_dipole_moment +! print*,'electron part for x_dipole = ',x_dipole_moment +! nuclei_part_z = 0.d0 nuclei_part_y = 0.d0 nuclei_part_x = 0.d0 @@ -38,18 +38,18 @@ nuclei_part_y += nucl_charge(i) * nucl_coord(i,2) nuclei_part_x += nucl_charge(i) * nucl_coord(i,1) enddo - print*,'nuclei part for z_dipole = ',nuclei_part_z - print*,'nuclei part for y_dipole = ',nuclei_part_y - print*,'nuclei part for x_dipole = ',nuclei_part_x - +! print*,'nuclei part for z_dipole = ',nuclei_part_z +! print*,'nuclei part for y_dipole = ',nuclei_part_y +! print*,'nuclei part for x_dipole = ',nuclei_part_x +! do istate = 1, N_states z_dipole_moment(istate) += nuclei_part_z y_dipole_moment(istate) += nuclei_part_y x_dipole_moment(istate) += nuclei_part_x enddo - call cpu_time(cpu1) - print*,'Time to provide the dipole moment :',cpu1-cpu0 +! call cpu_time(cpu1) +! print*,'Time to provide the dipole moment :',cpu1-cpu0 END_PROVIDER