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Remove debug

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This commit is contained in:
Anthony Scemama 2022-03-16 10:26:18 +01:00
parent 199a48c98d
commit cf96b74b52
3 changed files with 13 additions and 13 deletions
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2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit bc856147f6e626a6616b20344e5b8e3f30f44a92 Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0

2
src/ao_basis/spherical_to_cartesian.irp.f
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@ -1,7 +1,7 @@
! Spherical to cartesian transformation matrix obtained with ! Spherical to cartesian transformation matrix obtained with
! Horton (http://theochem.github.com/horton/, 2015) ! 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 ! Second index is the index of the spherical AO
BEGIN_PROVIDER [ double precision, cart_to_sphe_0, (1,1) ] BEGIN_PROVIDER [ double precision, cart_to_sphe_0, (1,1) ]

22
src/determinants/dipole_moments.irp.f
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@ -9,7 +9,7 @@
double precision :: weight, r(3) double precision :: weight, r(3)
double precision :: cpu0,cpu1,nuclei_part_z,nuclei_part_y,nuclei_part_x 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 z_dipole_moment = 0.d0
y_dipole_moment = 0.d0 y_dipole_moment = 0.d0
x_dipole_moment = 0.d0 x_dipole_moment = 0.d0
@ -26,10 +26,10 @@
enddo enddo
enddo enddo
print*,'electron part for z_dipole = ',z_dipole_moment ! print*,'electron part for z_dipole = ',z_dipole_moment
print*,'electron part for y_dipole = ',y_dipole_moment ! print*,'electron part for y_dipole = ',y_dipole_moment
print*,'electron part for x_dipole = ',x_dipole_moment ! print*,'electron part for x_dipole = ',x_dipole_moment
!
nuclei_part_z = 0.d0 nuclei_part_z = 0.d0
nuclei_part_y = 0.d0 nuclei_part_y = 0.d0
nuclei_part_x = 0.d0 nuclei_part_x = 0.d0
@ -38,18 +38,18 @@
nuclei_part_y += nucl_charge(i) * nucl_coord(i,2) nuclei_part_y += nucl_charge(i) * nucl_coord(i,2)
nuclei_part_x += nucl_charge(i) * nucl_coord(i,1) nuclei_part_x += nucl_charge(i) * nucl_coord(i,1)
enddo enddo
print*,'nuclei part for z_dipole = ',nuclei_part_z ! print*,'nuclei part for z_dipole = ',nuclei_part_z
print*,'nuclei part for y_dipole = ',nuclei_part_y ! print*,'nuclei part for y_dipole = ',nuclei_part_y
print*,'nuclei part for x_dipole = ',nuclei_part_x ! print*,'nuclei part for x_dipole = ',nuclei_part_x
!
do istate = 1, N_states do istate = 1, N_states
z_dipole_moment(istate) += nuclei_part_z z_dipole_moment(istate) += nuclei_part_z
y_dipole_moment(istate) += nuclei_part_y y_dipole_moment(istate) += nuclei_part_y
x_dipole_moment(istate) += nuclei_part_x x_dipole_moment(istate) += nuclei_part_x
enddo enddo
call cpu_time(cpu1) ! call cpu_time(cpu1)
print*,'Time to provide the dipole moment :',cpu1-cpu0 ! print*,'Time to provide the dipole moment :',cpu1-cpu0
END_PROVIDER END_PROVIDER