2020-11-26 16:12:33 +01:00
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BEGIN_PROVIDER [ double precision, jastrow_full ]
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implicit none
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BEGIN_DOC
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! Complete jastrow factor
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END_DOC
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2020-12-04 01:05:07 +01:00
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2021-01-17 15:34:06 +01:00
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if (ncord == 0) then
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jastrow_full = factor_ee + factor_en
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else
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jastrow_full = factor_ee + factor_en + factor_een
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endif
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2020-12-08 18:56:36 +01:00
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2021-01-17 15:34:06 +01:00
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!print *, "J_ee = ", factor_ee
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!print *, "J_en = ", factor_en
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!print *, "J_een = ", factor_een
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!print *, "J = J_ee + J_en + J_een = ", factor_ee + factor_en + factor_een
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, jastrow_derivs, (4, nelec) ]
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implicit none
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BEGIN_DOC
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! Gradient and Laplacian
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! Dimensions 1-3 : dx, dy, dz
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! Dimension 4 : d2x + d2y + d2z
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END_DOC
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if (ncord == 0) then
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jastrow_derivs = factor_ee_deriv_e + factor_en_deriv_e
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else
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jastrow_derivs = factor_ee_deriv_e + factor_en_deriv_e + factor_een_deriv_e
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endif
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!print *, "\nabla J", jastrow_derivs(1:3, :)
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!print *, "\nabla^2 J = ", jastrow_derivs(4, :)
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2020-11-26 16:12:33 +01:00
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END_PROVIDER
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