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https://github.com/LCPQ/quantum_package
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102 lines
3.3 KiB
Fortran
102 lines
3.3 KiB
Fortran
BEGIN_PROVIDER [double precision, mo_dipole_x , (mo_tot_num_align,mo_tot_num)]
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&BEGIN_PROVIDER [double precision, mo_dipole_y , (mo_tot_num_align,mo_tot_num)]
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&BEGIN_PROVIDER [double precision, mo_dipole_z , (mo_tot_num_align,mo_tot_num)]
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BEGIN_DOC
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! array of the integrals of MO_i * x MO_j
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! array of the integrals of MO_i * y MO_j
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! array of the integrals of MO_i * z MO_j
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END_DOC
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implicit none
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integer :: i1,j1,i,j
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double precision :: c_i1,c_j1
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mo_dipole_x = 0.d0
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mo_dipole_y = 0.d0
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mo_dipole_z = 0.d0
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!$OMP PARALLEL DO DEFAULT(none) &
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!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
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!$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
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!$OMP mo_dipole_x,mo_dipole_y,mo_dipole_z,ao_dipole_x,ao_dipole_y,ao_dipole_z)
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do i = 1, mo_tot_num
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do j = 1, mo_tot_num
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do i1 = 1,ao_num
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c_i1 = mo_coef(i1,i)
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do j1 = 1,ao_num
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c_j1 = c_i1*mo_coef(j1,j)
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mo_dipole_x(j,i) = mo_dipole_x(j,i) + c_j1 * ao_dipole_x(j1,i1)
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mo_dipole_y(j,i) = mo_dipole_y(j,i) + c_j1 * ao_dipole_y(j1,i1)
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mo_dipole_z(j,i) = mo_dipole_z(j,i) + c_j1 * ao_dipole_z(j1,i1)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mo_spread_x , (mo_tot_num_align,mo_tot_num)]
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&BEGIN_PROVIDER [double precision, mo_spread_y , (mo_tot_num_align,mo_tot_num)]
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&BEGIN_PROVIDER [double precision, mo_spread_z , (mo_tot_num_align,mo_tot_num)]
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BEGIN_DOC
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! array of the integrals of MO_i * x^2 MO_j
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! array of the integrals of MO_i * y^2 MO_j
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! array of the integrals of MO_i * z^2 MO_j
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END_DOC
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implicit none
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integer :: i1,j1,i,j
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double precision :: c_i1,c_j1
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mo_nucl_elec_integral = 0.d0
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!$OMP PARALLEL DO DEFAULT(none) &
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!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
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!$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
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!$OMP mo_spread_x,mo_spread_y,mo_spread_z,ao_spread_x,ao_spread_y,ao_spread_z)
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do i = 1, mo_tot_num
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do j = 1, mo_tot_num
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do i1 = 1,ao_num
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c_i1 = mo_coef(i1,i)
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do j1 = 1,ao_num
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c_j1 = c_i1*mo_coef(j1,j)
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mo_spread_x(j,i) = mo_spread_x(j,i) + c_j1 * ao_spread_x(j1,i1)
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mo_spread_y(j,i) = mo_spread_y(j,i) + c_j1 * ao_spread_y(j1,i1)
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mo_spread_z(j,i) = mo_spread_z(j,i) + c_j1 * ao_spread_z(j1,i1)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mo_deriv_1_x , (mo_tot_num_align,mo_tot_num)]
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&BEGIN_PROVIDER [double precision, mo_deriv_1_y , (mo_tot_num_align,mo_tot_num)]
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&BEGIN_PROVIDER [double precision, mo_deriv_1_z , (mo_tot_num_align,mo_tot_num)]
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BEGIN_DOC
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! array of the integrals of MO_i * d/dx MO_j
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! array of the integrals of MO_i * d/dy MO_j
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! array of the integrals of MO_i * d/dz MO_j
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END_DOC
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implicit none
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integer :: i1,j1,i,j
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double precision :: c_i1,c_j1
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mo_nucl_elec_integral = 0.d0
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!$OMP PARALLEL DO DEFAULT(none) &
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!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
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!$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
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!$OMP mo_deriv_1_x,mo_deriv_1_y,mo_deriv_1_z,ao_spread_x,ao_spread_y,ao_spread_z)
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do i = 1, mo_tot_num
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do j = 1, mo_tot_num
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do i1 = 1,ao_num
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c_i1 = mo_coef(i1,i)
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do j1 = 1,ao_num
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c_j1 = c_i1*mo_coef(j1,j)
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mo_deriv_1_x(j,i) = mo_deriv_1_x(j,i) + c_j1 * ao_spread_x(j1,i1)
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mo_deriv_1_y(j,i) = mo_deriv_1_y(j,i) + c_j1 * ao_spread_y(j1,i1)
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mo_deriv_1_z(j,i) = mo_deriv_1_z(j,i) + c_j1 * ao_spread_z(j1,i1)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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