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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
42 lines
1.3 KiB
Fortran
42 lines
1.3 KiB
Fortran
BEGIN_PROVIDER [double precision, SCF_density_matrix_ao_alpha, (ao_num,ao_num) ]
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implicit none
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BEGIN_DOC
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! $C.C^t$ over $\alpha$ MOs
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END_DOC
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call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, &
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mo_coef, size(mo_coef,1), &
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mo_coef, size(mo_coef,1), 0.d0, &
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SCF_density_matrix_ao_alpha, size(SCF_density_matrix_ao_alpha,1))
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, SCF_density_matrix_ao_beta, (ao_num,ao_num) ]
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implicit none
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BEGIN_DOC
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! $C.C^t$ over $\beta$ MOs
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END_DOC
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call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, &
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mo_coef, size(mo_coef,1), &
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mo_coef, size(mo_coef,1), 0.d0, &
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SCF_density_matrix_ao_beta, size(SCF_density_matrix_ao_beta,1))
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, SCF_density_matrix_ao, (ao_num,ao_num) ]
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implicit none
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BEGIN_DOC
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! Sum of $\alpha$ and $\beta$ density matrices
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END_DOC
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ASSERT (size(SCF_density_matrix_ao,1) == size(SCF_density_matrix_ao_alpha,1))
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if (elec_alpha_num== elec_beta_num) then
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SCF_density_matrix_ao = SCF_density_matrix_ao_alpha + SCF_density_matrix_ao_alpha
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else
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ASSERT (size(SCF_density_matrix_ao,1) == size(SCF_density_matrix_ao_beta ,1))
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SCF_density_matrix_ao = SCF_density_matrix_ao_alpha + SCF_density_matrix_ao_beta
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endif
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END_PROVIDER
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