mirror of
https://github.com/QuantumPackage/qp2.git
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8b22e38c9c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
87 lines
2.9 KiB
Fortran
87 lines
2.9 KiB
Fortran
BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]
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&BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ]
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&BEGIN_PROVIDER [ double precision, ref_bitmask_kinetic_energy ]
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&BEGIN_PROVIDER [ double precision, ref_bitmask_e_n_energy ]
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&BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_energy ]
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&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ]
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&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ]
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&BEGIN_PROVIDER [ double precision, ref_bitmask_energy_aa ]
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use bitmasks
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implicit none
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BEGIN_DOC
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! Energy of the reference bitmask used in Slater rules
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END_DOC
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integer :: occ(N_int*bit_kind_size,2)
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integer :: i,j
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call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
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call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
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ref_bitmask_energy = 0.d0
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ref_bitmask_one_e_energy = 0.d0
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ref_bitmask_kinetic_energy = 0.d0
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ref_bitmask_e_n_energy = 0.d0
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ref_bitmask_two_e_energy = 0.d0
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do i = 1, elec_beta_num
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ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + mo_one_e_integrals(occ(i,2),occ(i,2))
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ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2))
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ref_bitmask_e_n_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2))
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enddo
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do i = elec_beta_num+1,elec_alpha_num
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ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1))
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ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1))
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ref_bitmask_e_n_energy += mo_integrals_n_e(occ(i,1),occ(i,1))
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enddo
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do j= 1, elec_alpha_num
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do i = j+1, elec_alpha_num
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ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1))
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ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1))
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enddo
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enddo
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do j= 1, elec_beta_num
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do i = j+1, elec_beta_num
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ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2))
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ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2))
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enddo
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do i= 1, elec_alpha_num
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ref_bitmask_two_e_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2))
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ref_bitmask_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2))
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enddo
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enddo
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ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy + ref_bitmask_e_n_energy
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ref_bitmask_energy_ab = 0.d0
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do i = 1, elec_alpha_num
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do j = 1, elec_beta_num
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ref_bitmask_energy_ab += mo_two_e_integrals_jj(occ(i,1),occ(j,2))
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enddo
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enddo
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ref_bitmask_energy_aa = 0.d0
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do i = 1, elec_alpha_num
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do j = 1, elec_alpha_num
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ref_bitmask_energy_aa += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1))
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enddo
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enddo
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ref_bitmask_energy_aa = ref_bitmask_energy_aa * 0.5d0
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ref_bitmask_energy_bb = 0.d0
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do i = 1, elec_beta_num
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do j = 1, elec_beta_num
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ref_bitmask_energy_bb += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2))
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enddo
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enddo
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ref_bitmask_energy_bb = ref_bitmask_energy_bb * 0.5d0
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END_PROVIDER
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