159 lines
5.0 KiB
Fortran
159 lines
5.0 KiB
Fortran
BEGIN_PROVIDER [double precision, spin_density_at_nucleous, (nucl_num)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! value of the spin density at each nucleus
|
|
END_DOC
|
|
integer :: i,j,k
|
|
do i = 1, nucl_num
|
|
double precision :: r(3),accu,aos_array(ao_num)
|
|
accu = 0.d0
|
|
r(1:3) = nucl_coord(i,1:3)
|
|
call give_all_aos_at_r(r,aos_array)
|
|
do j = 1, ao_num
|
|
do k = 1, ao_num
|
|
accu += one_body_spin_density_ao(k,j) * aos_array(k) * aos_array(j)
|
|
enddo
|
|
enddo
|
|
spin_density_at_nucleous(i) = accu
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, spin_density_at_nucleous_from_mo, (nucl_num)]
|
|
&BEGIN_PROVIDER [double precision, spin_density_at_nucleous_contrib_per_mo, (nucl_num,mo_tot_num)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! value of the spin density at each nucleus
|
|
END_DOC
|
|
integer :: i,j,k,l,m
|
|
do i = 1, nucl_num
|
|
double precision :: r(3),accu,aos_array(ao_num)
|
|
double precision :: contrib
|
|
double precision :: mo_values(mo_tot_num)
|
|
accu = 0.d0
|
|
r(1:3) = nucl_coord(i,1:3)
|
|
call give_all_aos_at_r(r,aos_array)
|
|
spin_density_at_nucleous_from_mo(i) = 0.d0
|
|
do k = 1, mo_tot_num
|
|
mo_values(k) = 0.d0
|
|
do j = 1, ao_num
|
|
mo_values(k) += mo_coef(j,k) * aos_array(j)
|
|
enddo
|
|
enddo
|
|
do k = 1, mo_tot_num
|
|
spin_density_at_nucleous_contrib_per_mo(i,k) = 0.d0
|
|
do m = 1, mo_tot_num
|
|
contrib = one_body_spin_density_mo(k,m) * mo_values(k) * mo_values(m)
|
|
spin_density_at_nucleous_from_mo(i) += contrib
|
|
spin_density_at_nucleous_contrib_per_mo(i,k) += contrib
|
|
enddo
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, spin_density_at_nucleous_contrib_mo, (nucl_num,mo_tot_num,mo_tot_num)]
|
|
&BEGIN_PROVIDER [double precision, spin_density_at_nucleous_contrib_mo_test, (nucl_num)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! value of the spin density at each nucleus
|
|
END_DOC
|
|
integer :: i,j,k,l,m
|
|
spin_density_at_nucleous_contrib_mo_test = 0.d0
|
|
do i = 1, nucl_num
|
|
double precision :: r(3),accu,aos_array(ao_num)
|
|
double precision :: c_i1,c_j1
|
|
r(1:3) = nucl_coord(i,1:3)
|
|
call give_all_aos_at_r(r,aos_array)
|
|
do k = 1, mo_tot_num
|
|
do m = 1, mo_tot_num
|
|
accu = 0.d0
|
|
do j = 1, ao_num
|
|
c_i1 = mo_coef(j,k)
|
|
do l = 1, ao_num
|
|
c_j1 = c_i1*mo_coef(l,m)
|
|
accu += one_body_spin_density_mo(k,m) * aos_array(l) * aos_array(j) * c_j1
|
|
enddo
|
|
enddo
|
|
spin_density_at_nucleous_contrib_mo(i,k,m) = accu
|
|
spin_density_at_nucleous_contrib_mo_test(i) += accu
|
|
enddo
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, conversion_factor_mhz_hcc, (100)]
|
|
&BEGIN_PROVIDER [double precision, conversion_factor_gauss_hcc, (100)]
|
|
&BEGIN_PROVIDER [double precision, conversion_factor_cm_1_hcc, (100)]
|
|
BEGIN_DOC
|
|
! Conversion factor for the calculation of the hcc, according to the nuclear charge
|
|
END_DOC
|
|
|
|
conversion_factor_mhz_hcc =0.d0
|
|
conversion_factor_mhz_hcc =0.d0
|
|
conversion_factor_mhz_hcc =0.d0
|
|
|
|
|
|
! hydrogen
|
|
conversion_factor_mhz_hcc(1) = 4469.84692227102460d0
|
|
conversion_factor_gauss_hcc(1) = 1594.95296390862904d0
|
|
conversion_factor_cm_1_hcc(1) = 1490.98044430157870d0
|
|
|
|
! Li
|
|
conversion_factor_mhz_hcc(3) = 1737.2746512855997d0
|
|
conversion_factor_gauss_hcc(3) = 619.9027742370165d0
|
|
conversion_factor_cm_1_hcc(3) = 579.4924475562677d0
|
|
|
|
! boron
|
|
conversion_factor_mhz_hcc(5) = 1434.3655101868d0
|
|
conversion_factor_gauss_hcc(5) = 511.817264334d0
|
|
conversion_factor_cm_1_hcc(5) = 478.4528336953d0
|
|
|
|
! carbon
|
|
conversion_factor_mhz_hcc(6) = 1124.18303629792945d0
|
|
conversion_factor_gauss_hcc(6) = 401.136570647523058d0
|
|
conversion_factor_cm_1_hcc(6) = 374.987097339830086d0
|
|
|
|
! nitrogen
|
|
conversion_factor_mhz_hcc(7) = 323.102093833793390d0
|
|
conversion_factor_gauss_hcc(7) = 115.290892768082614d0
|
|
conversion_factor_cm_1_hcc(7) = 107.775257586297698d0
|
|
|
|
! Oxygen
|
|
conversion_factor_mhz_hcc(8) = -606.1958551736545d0
|
|
conversion_factor_gauss_hcc(8) = -216.30574771560407d0
|
|
conversion_factor_cm_1_hcc(8) = -202.20517197179822d0
|
|
|
|
! Phosphore
|
|
conversion_factor_mhz_hcc(15) = 1811.0967763744873d0
|
|
conversion_factor_gauss_hcc(15) = 646.2445276897648d0
|
|
conversion_factor_cm_1_hcc(15) = 604.1170297381395d0
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, iso_hcc_mhz, (nucl_num)]
|
|
&BEGIN_PROVIDER [double precision, iso_hcc_gauss, (nucl_num)]
|
|
&BEGIN_PROVIDER [double precision, iso_hcc_cm_1, (nucl_num)]
|
|
BEGIN_DOC
|
|
! isotropic hyperfine coupling constants among the various atoms
|
|
END_DOC
|
|
integer :: i
|
|
do i = 1, nucl_num
|
|
iso_hcc_mhz(i) = conversion_factor_mhz_hcc(nint(nucl_charge(i))) * spin_density_at_nucleous(i) !* 0.5d0
|
|
iso_hcc_gauss(i) = conversion_factor_gauss_hcc(nint(nucl_charge(i))) * spin_density_at_nucleous(i)!* 0.5d0
|
|
iso_hcc_cm_1(i) = conversion_factor_cm_1_hcc(nint(nucl_charge(i))) * spin_density_at_nucleous(i) !*0.5d0
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
subroutine print_hcc
|
|
implicit none
|
|
double precision :: accu
|
|
integer :: i,j
|
|
print*,'Z AU GAUSS MHZ cm^-1'
|
|
do i = 1, nucl_num
|
|
write(*,'(I2,1X,F4.1,1X,4(F16.6,1X))')i,nucl_charge(i),spin_density_at_nucleous(i),iso_hcc_gauss(i),iso_hcc_mhz(i),iso_hcc_cm_1(i)
|
|
enddo
|
|
|
|
end
|
|
|