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threshold in mo_pseudo_grid for QMC
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@ -26,7 +26,7 @@ Documentation
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Undocumented
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`test_pseudo_grid_ao <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L105>`_
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`test_pseudo_grid_ao <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L111>`_
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Undocumented
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@ -88,8 +88,14 @@ BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l
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do k=1,nucl_num
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do l=0,pseudo_lmax
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do m=-l,l
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do j=1,mo_tot_num
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do i=1,ao_num
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do i=1,ao_num
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do j=1,mo_tot_num
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if (dabs(ao_pseudo_grid(i,m,l,k,n)) < 1.e-12) then
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cycle
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endif
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if (dabs(mo_coef(i,j)) < 1.e-8) then
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cycle
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endif
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mo_pseudo_grid(j,m,l,k,n) = mo_pseudo_grid(j,m,l,k,n) + &
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ao_pseudo_grid(i,m,l,k,n) * mo_coef(i,j)
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enddo
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1
src/Determinants/.gitignore
vendored
1
src/Determinants/.gitignore
vendored
@ -15,7 +15,6 @@ Makefile.depend
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Nuclei
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Pseudo
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Utils
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det_svd
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ezfio_interface.irp.f
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guess_doublet
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guess_singlet
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