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Merge pull request #24 from QuantumPackage/dev-lct

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added swap_mos.irp.f
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Anthony Scemama 2019-03-11 13:48:26 +01:00 committed by GitHub
commit 58d977a66b
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3 changed files with 17 additions and 7 deletions
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4
TODO
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@ -75,4 +75,6 @@ Davidson Diagonalization
------------------------ ------------------------
Not enough memory: aborting in davidson_diag_hjj_sjj Not enough memory: aborting in davidson_diag_hjj_sjj
>>>>>>> 94bacff2d093aa9b32c653ab59bcdb79d13f3264
qp man does not find the programs in external plugins

6
ocaml/.gitignore vendored
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@ -13,20 +13,14 @@ Input_davidson.ml
Input_density_for_dft.ml Input_density_for_dft.ml
Input_determinants.ml Input_determinants.ml
Input_dft_keywords.ml Input_dft_keywords.ml
Input_dft_mu_of_r.ml
Input_dressing.ml Input_dressing.ml
Input_ijkl_ints_in_r3.ml
Input_mo_one_e_ints.ml Input_mo_one_e_ints.ml
Input_mo_two_e_erf_ints.ml Input_mo_two_e_erf_ints.ml
Input_mo_two_e_ints.ml Input_mo_two_e_ints.ml
Input_mu_of_r_ints.ml
Input_mu_of_r.ml
Input_nuclei.ml Input_nuclei.ml
Input_perturbation.ml Input_perturbation.ml
Input_pseudo.ml Input_pseudo.ml
Input_rsdft_ecmd.ml
Input_scf_utils.ml Input_scf_utils.ml
Input_two_body_dm.ml
qp_create_ezfio qp_create_ezfio
qp_create_ezfio.native qp_create_ezfio.native
qp_edit qp_edit

14
src/tools/swap_mos.irp.f Normal file
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@ -0,0 +1,14 @@
program swap_mos
implicit none
integer :: i,j, i1, i2
double precision :: x
print *, 'MOs to swap?'
read(*,*) i1, i2
do i=1,ao_num
x = mo_coef(i,i1)
mo_coef(i,i1) = mo_coef(i,i2)
mo_coef(i,i2) = x
enddo
call save_mos
end