mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
added the mulliken and hyperfine coupling constants analysis
This commit is contained in:
Emmanuel Giner
parent
6bbc24c1ec
commit
19e276fc0d
2
plugins/Hartree_Fock/.gitignore
vendored
2
plugins/Hartree_Fock/.gitignore
vendored
@ -5,7 +5,6 @@ AO_Basis
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Bitmask
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Electrons
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Ezfio_files
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Huckel_guess
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IRPF90_man
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IRPF90_temp
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Integrals_Bielec
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@ -16,7 +15,6 @@ Makefile
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Makefile.depend
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Nuclei
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Pseudo
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SCF
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Utils
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ZMQ
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ezfio_interface.irp.f
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135
plugins/Properties/hyperfine_constants.irp.f
Normal file
135
plugins/Properties/hyperfine_constants.irp.f
Normal file
@ -0,0 +1,135 @@
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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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107
plugins/Properties/mulliken.irp.f
Normal file
107
plugins/Properties/mulliken.irp.f
Normal file
@ -0,0 +1,107 @@
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BEGIN_PROVIDER [double precision, spin_population, (ao_num_align,ao_num)]
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implicit none
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integer :: i,j
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BEGIN_DOC
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! spin population on the ao basis :
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! spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
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END_DOC
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spin_population = 0.d0
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do i = 1, ao_num
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do j = 1, ao_num
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spin_population(j,i) = one_body_spin_density_ao(i,j) * ao_overlap(i,j)
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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_population_angular_momentum, (0:ao_l_max)]
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implicit none
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integer :: i
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double precision :: accu
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spin_population_angular_momentum = 0.d0
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do i = 1, ao_num
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spin_population_angular_momentum(ao_l(i)) += spin_gross_orbital_product(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, spin_gross_orbital_product, (ao_num)]
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implicit none
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spin_gross_orbital_product = 0.d0
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integer :: i,j
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BEGIN_DOC
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! gross orbital product for the spin population
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END_DOC
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do i = 1, ao_num
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do j = 1, ao_num
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spin_gross_orbital_product(i) += spin_population(j,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mulliken_spin_densities, (nucl_num)]
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implicit none
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integer :: i,j
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BEGIN_DOC
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!ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
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END_DOC
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mulliken_spin_densities = 0.d0
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do i = 1, ao_num
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mulliken_spin_densities(ao_nucl(i)) += spin_gross_orbital_product(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, electronic_population_alpha, (ao_num_align,ao_num)]
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&BEGIN_PROVIDER [double precision, electronic_population_beta, (ao_num_align,ao_num)]
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implicit none
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integer :: i,j
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BEGIN_DOC
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! spin population on the ao basis :
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! spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
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END_DOC
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electronic_population_alpha = 0.d0
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electronic_population_beta = 0.d0
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do i = 1, ao_num
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do j = 1, ao_num
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electronic_population_alpha(j,i) = one_body_dm_ao_alpha(i,j) * ao_overlap(i,j)
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electronic_population_beta(j,i) = one_body_dm_ao_beta(i,j) * ao_overlap(i,j)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, gross_orbital_product_alpha, (ao_num)]
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&BEGIN_PROVIDER [double precision, gross_orbital_product_beta, (ao_num)]
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implicit none
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spin_gross_orbital_product = 0.d0
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integer :: i,j
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BEGIN_DOC
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! gross orbital product
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END_DOC
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do i = 1, ao_num
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do j = 1, ao_num
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gross_orbital_product_alpha(i) += electronic_population_alpha(j,i)
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gross_orbital_product_beta(i) += electronic_population_beta(j,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mulliken_densities_alpha, (nucl_num)]
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&BEGIN_PROVIDER [double precision, mulliken_densities_beta, (nucl_num)]
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implicit none
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integer :: i,j
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BEGIN_DOC
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!
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END_DOC
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mulliken_densities_alpha = 0.d0
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mulliken_densities_beta = 0.d0
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do i = 1, ao_num
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mulliken_densities_alpha(ao_nucl(i)) += gross_orbital_product_alpha(i)
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mulliken_densities_beta(ao_nucl(i)) += gross_orbital_product_beta(i)
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enddo
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END_PROVIDER
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35
plugins/Properties/print_mulliken.irp.f
Normal file
35
plugins/Properties/print_mulliken.irp.f
Normal file
@ -0,0 +1,35 @@
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program print_mulliken
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implicit none
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read_wf = .True.
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touch read_wf
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print*,'Mulliken spin densities'
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call test
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end
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subroutine test
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double precision :: accu
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integer :: i
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integer :: j
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accu= 0.d0
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do i = 1, nucl_num
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print*,i,nucl_charge(i),mulliken_spin_densities(i)
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accu += mulliken_spin_densities(i)
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enddo
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print*,'Sum of Mulliken SD = ',accu
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print*,'AO SPIN POPULATIONS'
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accu = 0.d0
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do i = 1, ao_num
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accu += spin_gross_orbital_product(i)
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write(*,'(X,I3,X,A4,X,I2,X,A4,X,F10.7)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),trim(l_to_charater(ao_l(i))),spin_gross_orbital_product(i)
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enddo
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print*,'sum = ',accu
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accu = 0.d0
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print*,'Angular momentum analysis'
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do i = 0, ao_l_max
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accu += spin_population_angular_momentum(i)
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print*,' ',trim(l_to_charater(i)),spin_population_angular_momentum(i)
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print*,'sum = ',accu
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enddo
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end
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@ -156,11 +156,11 @@ class H_apply(object):
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def filter_only_1h1p(self):
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self["filter_only_1h1p_single"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_1h1p(hole).eq..False.) cycle
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if (is_a_1h1p(hole).eqv..False.) cycle
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"""
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self["filter_only_1h1p_double"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_1h1p(key).eq..False.) cycle
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if (is_a_1h1p(key).eqv..False.) cycle
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"""
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@ -146,3 +146,30 @@ integer function ao_power_index(nx,ny,nz)
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ao_power_index = ((l-nx)*(l-nx+1))/2 + nz + 1
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end
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BEGIN_PROVIDER [ integer, ao_l, (ao_num) ]
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&BEGIN_PROVIDER [ integer, ao_l_max ]
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&BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ]
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implicit none
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BEGIN_DOC
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! ao_l = l value of the AO: a+b+c in x^a y^b z^c
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END_DOC
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integer :: i
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do i=1,ao_num
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ao_l(i) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3)
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ao_l_char(i) = l_to_charater(ao_l(i))
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enddo
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ao_l_max = maxval(ao_l)
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END_PROVIDER
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BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)]
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BEGIN_DOC
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! character corresponding to the "L" value of an AO orbital
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END_DOC
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implicit none
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l_to_charater(0)='S'
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l_to_charater(1)='P'
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l_to_charater(2)='D'
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l_to_charater(3)='F'
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l_to_charater(4)='G'
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END_PROVIDER
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48
src/AO_Basis/aos_value.irp.f
Normal file
48
src/AO_Basis/aos_value.irp.f
Normal file
@ -0,0 +1,48 @@
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double precision function ao_value(i,r)
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implicit none
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BEGIN_DOC
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! return the value of the ith ao at point r
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END_DOC
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double precision, intent(in) :: r(3)
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integer, intent(in) :: i
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integer :: m,num_ao
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double precision :: center_ao(3)
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double precision :: beta
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integer :: power_ao(3)
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num_ao = ao_nucl(i)
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power_ao(1:3)= ao_power(i,1:3)
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center_ao(1:3) = nucl_coord(num_ao,1:3)
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double precision :: accu,dx,dy,dz,r2
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dx = (r(1) - center_ao(1))
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dy = (r(2) - center_ao(2))
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dz = (r(3) - center_ao(3))
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r2 = dx*dx + dy*dy + dz*dz
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dx = dx**power_ao(1)
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dy = dy**power_ao(2)
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dz = dz**power_ao(3)
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accu = 0.d0
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do m=1,ao_prim_num(i)
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beta = ao_expo_ordered_transp(m,i)
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accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2)
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enddo
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ao_value = accu * dx * dy * dz
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end
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subroutine give_all_aos_at_r(r,aos_array)
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implicit none
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BEGIN_dOC
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! gives the values of aos at a given point r
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END_DOC
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: aos_array(ao_num)
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integer :: i
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double precision :: ao_value
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do i = 1, ao_num
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aos_array(i) = ao_value(i,r)
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enddo
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end
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@ -206,3 +206,54 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
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state_average_weight = 1.d0/dble(N_states)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_body_spin_density_ao, (ao_num_align,ao_num) ]
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BEGIN_DOC
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! one body spin density matrix on the AO basis : rho_AO(alpha) - rho_AO(beta)
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END_DOC
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implicit none
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integer :: i,j,k,l
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double precision :: dm_mo
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one_body_spin_density_ao = 0.d0
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do k = 1, ao_num
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do l = 1, ao_num
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do i = 1, mo_tot_num
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do j = 1, mo_tot_num
|
||||
dm_mo = one_body_spin_density_mo(j,i)
|
||||
! if(dabs(dm_mo).le.1.d-10)cycle
|
||||
one_body_spin_density_ao(l,k) += mo_coef(k,i) * mo_coef(l,j) * dm_mo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, one_body_dm_ao_alpha, (ao_num_align,ao_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, one_body_dm_ao_beta, (ao_num_align,ao_num) ]
|
||||
BEGIN_DOC
|
||||
! one body density matrix on the AO basis : rho_AO(alpha) , rho_AO(beta)
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,k,l
|
||||
double precision :: dm_mo
|
||||
|
||||
one_body_spin_density_ao = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, mo_tot_num
|
||||
do j = 1, mo_tot_num
|
||||
dm_mo = one_body_dm_mo_alpha(j,i)
|
||||
! if(dabs(dm_mo).le.1.d-10)cycle
|
||||
one_body_dm_ao_alpha(l,k) += mo_coef(k,i) * mo_coef(l,j) * dm_mo
|
||||
one_body_dm_ao_beta(l,k) += mo_coef(k,i) * mo_coef(l,j) * dm_mo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
1
src/Integrals_Bielec/.gitignore
vendored
1
src/Integrals_Bielec/.gitignore
vendored
@ -18,4 +18,3 @@ ezfio_interface.irp.f
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
tags
|
||||
test_integrals
|
||||
2
src/Integrals_Monoelec/.gitignore
vendored
2
src/Integrals_Monoelec/.gitignore
vendored
@ -12,9 +12,7 @@ Makefile.depend
|
||||
Nuclei
|
||||
Pseudo
|
||||
Utils
|
||||
check_orthonormality
|
||||
ezfio_interface.irp.f
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
save_ortho_mos
|
||||
tags
|
||||
3
src/MOGuess/.gitignore
vendored
3
src/MOGuess/.gitignore
vendored
@ -4,7 +4,6 @@
|
||||
AO_Basis
|
||||
Electrons
|
||||
Ezfio_files
|
||||
H_CORE_guess
|
||||
IRPF90_man
|
||||
IRPF90_temp
|
||||
Integrals_Monoelec
|
||||
@ -15,8 +14,6 @@ Nuclei
|
||||
Pseudo
|
||||
Utils
|
||||
ezfio_interface.irp.f
|
||||
guess_overlap
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
tags
|
||||
truncate_mos
|
||||
Loading…
Reference in New Issue
Block a user