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Bug in pseudo

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This commit is contained in:
Anthony Scemama 2015-10-17 15:01:15 +02:00
parent 5409607372
commit e01ac55470
2 changed files with 2 additions and 2 deletions
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2
ocaml/.gitignore vendored
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@ -39,10 +39,10 @@ qp_run
qp_set_ddci qp_set_ddci
qp_set_mo_class qp_set_mo_class
Input_determinants.ml Input_determinants.ml
Input_properties.ml
Input_hartree_fock.ml Input_hartree_fock.ml
Input_integrals_bielec.ml Input_integrals_bielec.ml
Input_perturbation.ml Input_perturbation.ml
Input_properties.ml
Input_pseudo.ml Input_pseudo.ml
qp_edit.ml qp_edit.ml
qp_edit qp_edit

2
src/Integrals_Monoelec/pseudopot.f90
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@ -1755,7 +1755,7 @@ double precision theta,phi,pm,factor,twopi,x,fact,sign
DIMENSION PM(0:100,0:100) DIMENSION PM(0:100,0:100)
twopi=2.d0*dacos(-1.d0) twopi=2.d0*dacos(-1.d0)
x=dcos(theta) x=dcos(theta)
if (iand(m,1)) then if (iand(m,1) == 1) then
sign=-1.d0 sign=-1.d0
else else
sign=1.d0 sign=1.d0