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https://github.com/QuantumPackage/qp2.git
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Merge branch 'dev' into dev-lcpq
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commit
9dd8e5b886
4
TODO
4
TODO
@ -75,4 +75,6 @@ Davidson Diagonalization
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------------------------
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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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4
ocaml/.gitignore
vendored
4
ocaml/.gitignore
vendored
@ -9,12 +9,13 @@ Input_ao_two_e_erf_ints.ml
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Input_ao_two_e_ints.ml
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Input_auto_generated.ml
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Input_becke_numerical_grid.ml
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Input_champ.ml
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Input_davidson.ml
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Input_density_for_dft.ml
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Input_determinants.ml
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Input_dft_keywords.ml
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Input_dressing.ml
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Input_firth_order_der.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_two_e_erf_ints.ml
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Input_mo_two_e_ints.ml
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@ -22,7 +23,6 @@ Input_nuclei.ml
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Input_perturbation.ml
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Input_pseudo.ml
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Input_scf_utils.ml
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Input_variance.ml
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qp_create_ezfio
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qp_create_ezfio.native
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qp_edit
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@ -93,7 +93,6 @@ end
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grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
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grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
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grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
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grad_dm_a *= 2.d0
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! aos_grad_array_bis = \rho_ao * aos_grad_array
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! beta density
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@ -104,9 +103,10 @@ end
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grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
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grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
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grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
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grad_dm_b *= 2.d0
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! aos_grad_array_bis = \rho_ao * aos_grad_array
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enddo
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grad_dm_a *= 2.d0
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grad_dm_b *= 2.d0
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end
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BEGIN_PROVIDER [double precision, one_e_dm_alpha_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]
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@ -1,3 +1,4 @@
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fci
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mo_two_e_erf_ints
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aux_quantities
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hartree_fock
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32
src/tools/sort_by_fock_energies.irp.f
Normal file
32
src/tools/sort_by_fock_energies.irp.f
Normal file
@ -0,0 +1,32 @@
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program sort_by_fock_energies
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BEGIN_DOC
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! programs that save the current mos ordered by Diagonal element of the Fock operator.
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!
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! Warning : the Fock operator, and therefore its matrix elements, depends on the occupancy.
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END_DOC
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implicit none
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integer :: i,j,k
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integer, allocatable :: iorder(:)
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double precision, allocatable :: fock_energies_tmp(:), new_mo_coef(:,:)
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allocate(iorder(mo_num), fock_energies_tmp(mo_num),new_mo_coef(ao_num,mo_num))
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do i = 1, mo_num
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fock_energies_tmp(i) = Fock_matrix_diag_mo(i)
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print*,'fock_energies_tmp(i) = ',fock_energies_tmp(i)
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iorder(i) = i
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enddo
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print*,''
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print*,'Sorting by Fock energies'
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print*,''
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call dsort(fock_energies_tmp,iorder,mo_num)
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do i = 1, mo_num
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k = iorder(i)
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print*,'fock_energies_new(i) = ',fock_energies_tmp(i)
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do j = 1, ao_num
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new_mo_coef(j,i) = mo_coef(j,k)
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enddo
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enddo
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mo_coef = new_mo_coef
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touch mo_coef
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call save_mos
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end
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14
src/tools/swap_mos.irp.f
Normal file
14
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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