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https://github.com/LCPQ/quantum_package
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136 lines
4.3 KiB
Fortran
136 lines
4.3 KiB
Fortran
BEGIN_PROVIDER [double precision, spin_density_at_nucleous, (nucl_num)]
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implicit none
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BEGIN_DOC
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! value of the spin density at each nucleus
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END_DOC
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integer :: i,j,k
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do i = 1, nucl_num
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double precision :: r(3),accu,aos_array(ao_num)
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accu = 0.d0
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r(1:3) = nucl_coord(i,1:3)
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call give_all_aos_at_r(r,aos_array)
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do j = 1, ao_num
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do k = 1, ao_num
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accu += one_body_spin_density_ao(k,j) * aos_array(k) * aos_array(j)
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enddo
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enddo
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spin_density_at_nucleous(i) = accu
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, spin_density_at_nucleous_from_mo, (nucl_num)]
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&BEGIN_PROVIDER [double precision, spin_density_at_nucleous_contrib_per_mo, (nucl_num,mo_tot_num)]
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implicit none
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BEGIN_DOC
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! value of the spin density at each nucleus
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END_DOC
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integer :: i,j,k,l,m
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do i = 1, nucl_num
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double precision :: r(3),accu,aos_array(ao_num)
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double precision :: contrib
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double precision :: mo_values(mo_tot_num)
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accu = 0.d0
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r(1:3) = nucl_coord(i,1:3)
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call give_all_aos_at_r(r,aos_array)
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spin_density_at_nucleous_from_mo(i) = 0.d0
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do k = 1, mo_tot_num
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mo_values(k) = 0.d0
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do j = 1, ao_num
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mo_values(k) += mo_coef(j,k) * aos_array(j)
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enddo
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enddo
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do k = 1, mo_tot_num
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spin_density_at_nucleous_contrib_per_mo(i,k) = 0.d0
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do m = 1, mo_tot_num
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contrib = one_body_spin_density_mo(k,m) * mo_values(k) * mo_values(m)
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spin_density_at_nucleous_from_mo(i) += contrib
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spin_density_at_nucleous_contrib_per_mo(i,k) += contrib
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, spin_density_at_nucleous_contrib_mo, (nucl_num,mo_tot_num,mo_tot_num)]
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&BEGIN_PROVIDER [double precision, spin_density_at_nucleous_contrib_mo_test, (nucl_num)]
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implicit none
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BEGIN_DOC
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! value of the spin density at each nucleus
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END_DOC
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integer :: i,j,k,l,m
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spin_density_at_nucleous_contrib_mo_test = 0.d0
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do i = 1, nucl_num
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double precision :: r(3),accu,aos_array(ao_num)
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double precision :: c_i1,c_j1
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r(1:3) = nucl_coord(i,1:3)
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call give_all_aos_at_r(r,aos_array)
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do k = 1, mo_tot_num
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do m = 1, mo_tot_num
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accu = 0.d0
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do j = 1, ao_num
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c_i1 = mo_coef(j,k)
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do l = 1, ao_num
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c_j1 = c_i1*mo_coef(l,m)
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accu += one_body_spin_density_mo(k,m) * aos_array(l) * aos_array(j) * c_j1
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enddo
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enddo
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spin_density_at_nucleous_contrib_mo(i,k,m) = accu
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spin_density_at_nucleous_contrib_mo_test(i) += accu
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, conversion_factor_mhz_hcc, (100)]
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&BEGIN_PROVIDER [double precision, conversion_factor_gauss_hcc, (100)]
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&BEGIN_PROVIDER [double precision, conversion_factor_cm_1_hcc, (100)]
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BEGIN_DOC
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! Conversion factor for the calculation of the hcc, according to the nuclear charge
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END_DOC
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conversion_factor_mhz_hcc =0.d0
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conversion_factor_mhz_hcc =0.d0
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conversion_factor_mhz_hcc =0.d0
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! hydrogen
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conversion_factor_mhz_hcc(1) = 4469.84692227102460d0
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conversion_factor_gauss_hcc(1) = 1594.95296390862904d0
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conversion_factor_cm_1_hcc(1) = 1490.98044430157870d0
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! Li
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conversion_factor_mhz_hcc(3) = 1737.2746512855997d0
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conversion_factor_gauss_hcc(3) = 619.9027742370165d0
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conversion_factor_cm_1_hcc(3) = 579.4924475562677d0
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! carbon
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conversion_factor_mhz_hcc(6) = 1124.18303629792945d0
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conversion_factor_gauss_hcc(6) = 401.136570647523058d0
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conversion_factor_cm_1_hcc(6) = 374.987097339830086d0
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! nitrogen
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conversion_factor_mhz_hcc(7) = 323.102093833793390d0
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conversion_factor_gauss_hcc(7) = 115.290892768082614d0
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conversion_factor_cm_1_hcc(7) = 107.775257586297698d0
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! Oxygen
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conversion_factor_mhz_hcc(8) = -606.1958551736545d0
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conversion_factor_gauss_hcc(8) = -216.30574771560407d0
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conversion_factor_cm_1_hcc(8) = -202.20517197179822d0
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END_PROVIDER
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BEGIN_PROVIDER [double precision, iso_hcc_mhz, (nucl_num)]
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&BEGIN_PROVIDER [double precision, iso_hcc_gauss, (nucl_num)]
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&BEGIN_PROVIDER [double precision, iso_hcc_cm_1, (nucl_num)]
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BEGIN_DOC
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! isotropic hyperfine coupling constants among the various atoms
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END_DOC
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integer :: i
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do i = 1, nucl_num
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iso_hcc_mhz(i) = conversion_factor_mhz_hcc(nint(nucl_charge(i))) * spin_density_at_nucleous(i) !* 0.5d0
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iso_hcc_gauss(i) = conversion_factor_gauss_hcc(nint(nucl_charge(i))) * spin_density_at_nucleous(i)!* 0.5d0
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iso_hcc_cm_1(i) = conversion_factor_cm_1_hcc(nint(nucl_charge(i))) * spin_density_at_nucleous(i) !*0.5d0
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enddo
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END_PROVIDER
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