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Merge pull request #24 from QuantumPackage/dev-lct
added swap_mos.irp.f
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commit
58d977a66b
4
TODO
4
TODO
@ -75,4 +75,6 @@ Davidson Diagonalization
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------------------------
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------------------------
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Not enough memory: aborting in davidson_diag_hjj_sjj
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Not enough memory: aborting in davidson_diag_hjj_sjj
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>>>>>>> 94bacff2d093aa9b32c653ab59bcdb79d13f3264
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qp man does not find the programs in external plugins
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6
ocaml/.gitignore
vendored
6
ocaml/.gitignore
vendored
@ -13,20 +13,14 @@ Input_davidson.ml
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Input_density_for_dft.ml
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Input_density_for_dft.ml
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Input_determinants.ml
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Input_determinants.ml
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Input_dft_keywords.ml
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Input_dft_keywords.ml
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Input_dft_mu_of_r.ml
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Input_dressing.ml
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Input_dressing.ml
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Input_ijkl_ints_in_r3.ml
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Input_mo_one_e_ints.ml
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Input_mo_one_e_ints.ml
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Input_mo_two_e_erf_ints.ml
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Input_mo_two_e_erf_ints.ml
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Input_mo_two_e_ints.ml
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Input_mo_two_e_ints.ml
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Input_mu_of_r_ints.ml
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Input_mu_of_r.ml
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Input_nuclei.ml
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Input_nuclei.ml
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Input_perturbation.ml
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Input_perturbation.ml
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Input_pseudo.ml
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Input_pseudo.ml
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Input_rsdft_ecmd.ml
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Input_scf_utils.ml
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Input_scf_utils.ml
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Input_two_body_dm.ml
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qp_create_ezfio
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qp_create_ezfio
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qp_create_ezfio.native
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qp_create_ezfio.native
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qp_edit
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qp_edit
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14
src/tools/swap_mos.irp.f
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src/tools/swap_mos.irp.f
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@ -0,0 +1,14 @@
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program swap_mos
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implicit none
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integer :: i,j, i1, i2
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double precision :: x
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print *, 'MOs to swap?'
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read(*,*) i1, i2
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do i=1,ao_num
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x = mo_coef(i,i1)
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mo_coef(i,i1) = mo_coef(i,i2)
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mo_coef(i,i2) = x
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enddo
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call save_mos
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end
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