TREX/irpjast
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Fixed printing

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Panadestein 2021-01-04 16:45:32 +01:00
parent 01126faa45
commit c2bbae93e7
5 changed files with 2 additions and 5 deletions
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BIN
deriv_num
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2
deriv_num.irp.f
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@ -37,6 +37,7 @@ print *, ''
SUBST [X, Y, Z] SUBST [X, Y, Z]
factor_ee ; ; 1;; factor_ee ; ; 1;;
END_TEMPLATE END_TEMPLATE
!factor_een ; ; 1;; !factor_een ; ; 1;;
!rescale_een_e ; (1,3,1) ; 1,3,1 ;; !rescale_een_e ; (1,3,1) ; 1,3,1 ;;
!rescale_een_n ; (1,1,2) ; 1,1,2 ;; !rescale_een_n ; (1,1,2) ; 1,1,2 ;;
@ -48,5 +49,4 @@ END_TEMPLATE
!elnuc_dist ; (1,1); 1,1 ;; !elnuc_dist ; (1,1); 1,1 ;;
!elec_dist ; (1,2); 1,2 ;; !elec_dist ; (1,2); 1,2 ;;
end program end program

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jastrow
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1
jastrow.irp.f
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@ -2,5 +2,6 @@ program jastrow
implicit none implicit none
print *, 'The total Jastrow factor' print *, 'The total Jastrow factor'
print *, jastrow_full print *, jastrow_full
!PROVIDE jastrow_full
end program end program

4
jastrow_provider.irp.f
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@ -9,10 +9,6 @@ BEGIN_PROVIDER [ double precision, jastrow_full ]
print *, "J_en = ", factor_en print *, "J_en = ", factor_en
print *, "J_een = ", factor_een print *, "J_een = ", factor_een
print *, "J = J_ee + J_en + J_een = ", factor_ee + factor_en + factor_een print *, "J = J_ee + J_en + J_een = ", factor_ee + factor_en + factor_een
print *, "\nabla_ix J_een", factor_een_deriv_e(1, :)
print *, "\nabla_iy J_een", factor_een_deriv_e(2, :)
print *, "\nabla_iz J_een", factor_een_deriv_e(3, :)
print *, "\nabla_i^2 J_een", factor_een_deriv_e(4, :)
jastrow_full = dexp(factor_ee + factor_en + factor_een) jastrow_full = dexp(factor_ee + factor_en + factor_een)