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https://github.com/LCPQ/quantum_package
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47 lines
1.1 KiB
Fortran
47 lines
1.1 KiB
Fortran
BEGIN_PROVIDER [ double precision, slater_expo, (nucl_num) ]
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implicit none
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BEGIN_DOC
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! Exponents of the Slater functions
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END_DOC
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logical :: exists
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call ezfio_has_Hartree_Fock_SlaterDressed_slater_expo_ezfio(exists)
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if (exists) then
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slater_expo(1:nucl_num) = slater_expo_ezfio(1:nucl_num)
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else
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integer :: i
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do i=1,nucl_num
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slater_expo(i) = nucl_charge(i)
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enddo
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call ezfio_set_Hartree_Fock_SlaterDressed_slater_expo_ezfio(slater_expo)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, slater_coef, (nucl_num,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Exponents of the Slater functions
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END_DOC
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logical :: exists
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slater_coef = 0.d0
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call ezfio_has_Hartree_Fock_SlaterDressed_slater_coef_ezfio(exists)
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if (exists) then
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slater_coef = slater_coef_ezfio
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else
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call ezfio_set_Hartree_Fock_SlaterDressed_slater_coef_ezfio(slater_coef)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, slater_normalization, (nucl_num) ]
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implicit none
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BEGIN_DOC
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! Normalization of Slater functions : sqrt(expo^3/pi)
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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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slater_normalization(i) = dsqrt( slater_expo(i)**3/dacos(-1.d0) )
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enddo
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END_PROVIDER
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