mirror of https://gitlab.com/scemama/eplf
69 lines
1.4 KiB
Fortran
69 lines
1.4 KiB
Fortran
BEGIN_PROVIDER [ double precision, kinetic_energy_alpha_p ]
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implicit none
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BEGIN_DOC
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! Alpha Kinetic Energy
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END_DOC
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kinetic_energy_alpha_p = 0.d0
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integer :: i, l
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do i=1,elec_alpha_num
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do l=1,3
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kinetic_energy_alpha_p = kinetic_energy_alpha_p+mo_grad_p(i,l)**2
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, kinetic_energy_beta_p ]
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implicit none
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BEGIN_DOC
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! Beta Kinetic Energy
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END_DOC
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kinetic_energy_beta_p = 0.d0
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integer :: i,l
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do i=1,elec_beta_num
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do l=1,3
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kinetic_energy_beta_p = kinetic_energy_beta_p+mo_grad_p(i,l)**2
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, kinetic_energy_p ]
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implicit none
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BEGIN_DOC
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! Kinetic energy
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END_DOC
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kinetic_energy_p = kinetic_energy_alpha_p + kinetic_energy_beta_p
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, elf_value_p ]
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implicit none
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BEGIN_DOC
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! ELF value at point
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END_DOC
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double precision, parameter :: Cf = 2.871
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double precision :: D0, Ds
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double precision :: modulus_a2, modulus_b2
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integer :: l
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modulus_a2 = 0.d0
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modulus_b2 = 0.d0
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do l=1,3
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modulus_a2 = modulus_a2 + density_alpha_grad_p(l)**2
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modulus_b2 = modulus_b2 + density_beta_grad_p(l)**2
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enddo
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Ds = kinetic_energy_p - 0.125d0 * &
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( (modulus_a2/density_alpha_value_p) + &
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(modulus_b2/density_beta_value_p) )
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D0 = (2.d0*Cf*density_value_p**(5./3.))
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elf_value_p = 1.d0/ (1.d0 + (Ds/D0)**2)
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END_PROVIDER
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