diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index 9277b276..ac6f009d 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/scripts/compilation/qp_create_ninja.py @@ -67,6 +67,10 @@ Sym_link = namedtuple('Sym_link', ['source', 'destination']) module_instance = ModuleHandler() +def real_join(*args): + return os.path.realpath(join(*args)) + + # _ # |_ ._ _. ._ o _. |_ | _ _ # |_ | | \/ \/ (_| | | (_| |_) | (/_ _> @@ -101,13 +105,13 @@ def dict_module_genelogy_path(d_module_genelogy): """ d = dict() for module_rel, l_children_rel in d_module_genelogy.iteritems(): - module_abs = join(QP_ROOT_SRC, module_rel) + module_abs = real_join(QP_ROOT_SRC, module_rel) p = Path(module_abs, module_rel) try: - d[p] = Path(join(QP_ROOT_SRC, l_children_rel), l_children_rel) + d[p] = Path(real_join(QP_ROOT_SRC, l_children_rel), l_children_rel) except: - d[p] = [Path(join(QP_ROOT_SRC, children), children) + d[p] = [Path(real_join(QP_ROOT_SRC, children), children) for children in l_children_rel] return d @@ -123,11 +127,10 @@ def get_l_module_with_ezfio_cfg(): Return all the module who have a EZFIO.cfg """ from os import listdir - from os.path import isfile, join - qp_src = QP_ROOT_SRC + from os.path import isfile - return [join(qp_src, m) for m in listdir(qp_src) - if isfile(join(qp_src, m, "EZFIO.cfg"))] + return [real_join(QP_ROOT_SRC, m) for m in listdir(QP_ROOT_SRC) + if isfile(real_join(QP_ROOT_SRC, m, "EZFIO.cfg"))] def get_l_ezfio_config(): @@ -139,9 +142,12 @@ def get_l_ezfio_config(): cmd = "{0}/*/*.ezfio_config".format(QP_ROOT_SRC) for path_in_module in glob.glob(cmd): - name_lower = os.path.split(path_in_module)[1].lower() + + real_path = real_join(path_in_module) + + name_lower = os.path.split(real_path)[1].lower() path_in_ezfio = join(QP_ROOT_EZFIO, "config", name_lower) - l.append(EZ_config_path(path_in_module, path_in_ezfio)) + l.append(EZ_config_path(real_path, path_in_ezfio)) return l diff --git a/src/Full_CI/.gitignore b/src/Full_CI/.gitignore deleted file mode 100644 index df7eac39..00000000 --- a/src/Full_CI/.gitignore +++ /dev/null @@ -1,34 +0,0 @@ -# -# Do not modify this file. Add your ignored files to the gitignore -# (without the dot at the beginning) file. -# -IRPF90_temp -IRPF90_man -irpf90.make -tags -Makefile.depend -irpf90_entities -build.ninja -.ninja_log -.ninja_deps -Generators_full -Pseudo -Integrals_Monoelec -Bitmask -Integrals_Bielec -AOs -Selectors_full -MOs -Hartree_Fock -Perturbation -Determinants -Electrons -Utils -Properties -Nuclei -MOGuess -Ezfio_files -target_pt2 -full_ci -var_pt2_ratio -full_ci_no_skip diff --git a/src/Full_CI/EZFIO.cfg b/src/Full_CI/EZFIO.cfg deleted file mode 100644 index 37f25eda..00000000 --- a/src/Full_CI/EZFIO.cfg +++ /dev/null @@ -1,10 +0,0 @@ -[energy] -type: double precision -doc: Calculated Selected FCI energy -interface: output - -[energy_pt2] -type: double precision -doc: Calculated FCI energy + PT2 -interface: output - diff --git a/src/Full_CI/H_apply.irp.f b/src/Full_CI/H_apply.irp.f deleted file mode 100644 index a755ad4a..00000000 --- a/src/Full_CI/H_apply.irp.f +++ /dev/null @@ -1,44 +0,0 @@ -use bitmasks -BEGIN_SHELL [ /usr/bin/env python ] -from generate_h_apply import * - -s = H_apply("FCI") -s.set_selection_pt2("epstein_nesbet_2x2") -print s - -s = H_apply("FCI_PT2") -s.set_perturbation("epstein_nesbet_2x2") -print s - -s = H_apply("FCI_no_skip") -s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_skip() -print s - -s = H_apply("FCI_mono") -s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_double_excitations() -print s - - -s = H_apply("select_mono_delta_rho") -s.unset_double_excitations() -s.set_selection_pt2("delta_rho_one_point") -print s - -s = H_apply("pt2_mono_delta_rho") -s.unset_double_excitations() -s.set_perturbation("delta_rho_one_point") -print s - -s = H_apply("select_mono_di_delta_rho") -s.set_selection_pt2("delta_rho_one_point") -print s - -s = H_apply("pt2_mono_di_delta_rho") -s.set_perturbation("delta_rho_one_point") -print s - - -END_SHELL - diff --git a/src/Full_CI/NEEDED_CHILDREN_MODULES b/src/Full_CI/NEEDED_CHILDREN_MODULES deleted file mode 100644 index 04ce9e78..00000000 --- a/src/Full_CI/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Perturbation Selectors_full Generators_full diff --git a/src/Full_CI/README.rst b/src/Full_CI/README.rst deleted file mode 100644 index 396fbcd6..00000000 --- a/src/Full_CI/README.rst +++ /dev/null @@ -1,167 +0,0 @@ -============== -Full_CI Module -============== - -Performs a perturbatively selected Full-CI. - -Documentation -============= - -.. Do not edit this section. It was auto-generated from the -.. by the `update_README.py` script. - -`full_ci `_ - Undocumented - - -`h_apply_fci `_ - Calls H_apply on the HF determinant and selects all connected single and double - excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - -`h_apply_fci_diexc `_ - Generate all double excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_fci_mono `_ - Calls H_apply on the HF determinant and selects all connected single and double - excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - -`h_apply_fci_mono_diexc `_ - Generate all double excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_fci_mono_monoexc `_ - Generate all single excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_fci_monoexc `_ - Generate all single excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_fci_no_skip `_ - Calls H_apply on the HF determinant and selects all connected single and double - excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - -`h_apply_fci_no_skip_diexc `_ - Generate all double excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_fci_no_skip_monoexc `_ - Generate all single excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_fci_pt2 `_ - Calls H_apply on the HF determinant and selects all connected single and double - excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - -`h_apply_fci_pt2_diexc `_ - Generate all double excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_fci_pt2_monoexc `_ - Generate all single excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_pt2_mono_delta_rho `_ - Calls H_apply on the HF determinant and selects all connected single and double - excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - -`h_apply_pt2_mono_delta_rho_diexc `_ - Generate all double excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_pt2_mono_delta_rho_monoexc `_ - Generate all single excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_pt2_mono_di_delta_rho `_ - Calls H_apply on the HF determinant and selects all connected single and double - excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - -`h_apply_pt2_mono_di_delta_rho_diexc `_ - Generate all double excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_pt2_mono_di_delta_rho_monoexc `_ - Generate all single excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_select_mono_delta_rho `_ - Calls H_apply on the HF determinant and selects all connected single and double - excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - -`h_apply_select_mono_delta_rho_diexc `_ - Generate all double excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_select_mono_delta_rho_monoexc `_ - Generate all single excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_select_mono_di_delta_rho `_ - Calls H_apply on the HF determinant and selects all connected single and double - excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - -`h_apply_select_mono_di_delta_rho_diexc `_ - Generate all double excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_select_mono_di_delta_rho_monoexc `_ - Generate all single excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`var_pt2_ratio_run `_ - Undocumented - -Needed Modules -============== - -.. Do not edit this section. It was auto-generated from the -.. by the `update_README.py` script. - -.. image:: tree_dependency.png - -* `Perturbation `_ -* `Selectors_full `_ -* `Generators_full `_ - diff --git a/src/Full_CI/full_ci.irp.f b/src/Full_CI/full_ci.irp.f deleted file mode 100644 index e2a9700e..00000000 --- a/src/Full_CI/full_ci.irp.f +++ /dev/null @@ -1,91 +0,0 @@ -program full_ci - implicit none - integer :: i,k - - - double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:) - integer :: N_st, degree - N_st = N_states - allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st)) - character*(64) :: perturbation - - pt2 = 1.d0 - diag_algorithm = "Lapack" - if (N_det > N_det_max) then - call diagonalize_CI - call save_wavefunction - psi_det = psi_det_sorted - psi_coef = psi_coef_sorted - N_det = N_det_max - soft_touch N_det psi_det psi_coef - call diagonalize_CI - call save_wavefunction - print *, 'N_det = ', N_det - print *, 'N_states = ', N_states - print *, 'PT2 = ', pt2 - print *, 'E = ', CI_energy - print *, 'E+PT2 = ', CI_energy+pt2 - print *, '-----' - endif - double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states) - if(read_wf)then - call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array) - h = diag_H_mat_elem(psi_det(1,1,N_det),N_int) - selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0 - soft_touch selection_criterion - endif - - - integer :: n_det_before - print*,'Beginning the selection ...' - do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max) - n_det_before = N_det - call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st) - - PROVIDE psi_coef - PROVIDE psi_det - PROVIDE psi_det_sorted - - if (N_det > N_det_max) then - psi_det = psi_det_sorted - psi_coef = psi_coef_sorted - N_det = N_det_max - soft_touch N_det psi_det psi_coef - endif - call diagonalize_CI - call save_wavefunction - if(n_det_before == N_det)then - selection_criterion = selection_criterion * 0.5d0 - endif - print *, 'N_det = ', N_det - print *, 'N_states = ', N_states - print *, 'PT2 = ', pt2 - print *, 'E = ', CI_energy - print *, 'E+PT2 = ', CI_energy+pt2 - print *, '-----' - call ezfio_set_full_ci_energy(CI_energy) - if (abort_all) then - exit - endif - enddo - N_det = min(N_det_max,N_det) - touch N_det psi_det psi_coef - call diagonalize_CI - if(do_pt2_end)then - print*,'Last iteration only to compute the PT2' - threshold_selectors = 1.d0 - threshold_generators = 0.999d0 - call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st) - - print *, 'Final step' - print *, 'N_det = ', N_det - print *, 'N_states = ', N_states - print *, 'PT2 = ', pt2 - print *, 'E = ', CI_energy - print *, 'E+PT2 = ', CI_energy+pt2 - print *, '-----' - call ezfio_set_full_ci_energy_pt2(CI_energy+pt2) - endif - call save_wavefunction - deallocate(pt2,norm_pert) -end diff --git a/src/Full_CI/full_ci_no_skip.irp.f b/src/Full_CI/full_ci_no_skip.irp.f deleted file mode 100644 index 73958bf9..00000000 --- a/src/Full_CI/full_ci_no_skip.irp.f +++ /dev/null @@ -1,91 +0,0 @@ -program full_ci - implicit none - integer :: i,k - - - double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:) - integer :: N_st, degree - N_st = N_states - allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st)) - character*(64) :: perturbation - - pt2 = 1.d0 - diag_algorithm = "Lapack" - if (N_det > N_det_max) then - call diagonalize_CI - call save_wavefunction - psi_det = psi_det_sorted - psi_coef = psi_coef_sorted - N_det = N_det_max - soft_touch N_det psi_det psi_coef - call diagonalize_CI - call save_wavefunction - print *, 'N_det = ', N_det - print *, 'N_states = ', N_states - print *, 'PT2 = ', pt2 - print *, 'E = ', CI_energy - print *, 'E+PT2 = ', CI_energy+pt2 - print *, '-----' - endif - double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states) - if(read_wf)then - call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array) - h = diag_H_mat_elem(psi_det(1,1,N_det),N_int) - selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0 - soft_touch selection_criterion - endif - - - integer :: n_det_before - print*,'Beginning the selection ...' - do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max) - n_det_before = N_det - call H_apply_FCI_no_skip(pt2, norm_pert, H_pert_diag, N_st) - - PROVIDE psi_coef - PROVIDE psi_det - PROVIDE psi_det_sorted - - if (N_det > N_det_max) then - psi_det = psi_det_sorted - psi_coef = psi_coef_sorted - N_det = N_det_max - soft_touch N_det psi_det psi_coef - endif - call diagonalize_CI - call save_wavefunction - if(n_det_before == N_det)then - selection_criterion = selection_criterion * 0.5d0 - endif - print *, 'N_det = ', N_det - print *, 'N_states = ', N_states - print *, 'PT2 = ', pt2 - print *, 'E = ', CI_energy - print *, 'E+PT2 = ', CI_energy+pt2 - print *, '-----' - call ezfio_set_full_ci_energy(CI_energy) - if (abort_all) then - exit - endif - enddo - N_det = min(N_det_max,N_det) - touch N_det psi_det psi_coef - call diagonalize_CI - if(do_pt2_end)then - print*,'Last iteration only to compute the PT2' - threshold_selectors = 1.d0 - threshold_generators = 0.999d0 - call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st) - - print *, 'Final step' - print *, 'N_det = ', N_det - print *, 'N_states = ', N_states - print *, 'PT2 = ', pt2 - print *, 'E = ', CI_energy - print *, 'E+PT2 = ', CI_energy+pt2 - print *, '-----' - call ezfio_set_full_ci_energy_pt2(CI_energy+pt2) - endif - call save_wavefunction - deallocate(pt2,norm_pert) -end diff --git a/src/Full_CI/target_pt2.irp.f b/src/Full_CI/target_pt2.irp.f deleted file mode 100644 index c0420e20..00000000 --- a/src/Full_CI/target_pt2.irp.f +++ /dev/null @@ -1,76 +0,0 @@ -program var_pt2_ratio_run - implicit none - integer :: i,k - - - double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:) - integer :: N_st, degree - N_st = N_states - allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st)) - character*(64) :: perturbation - - double precision, allocatable :: psi_det_save(:,:,:), psi_coef_save(:,:) - - double precision :: E_fci, E_var, ratio, E_ref - integer :: Nmin, Nmax - - pt2 = -(pt2_max+1.d0) - diag_algorithm = "Lapack" - - ratio = 0.d0 - Nmin=1 - do while (dabs(pt2(1)) > pt2_max) - call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st) - psi_det = psi_det_sorted - psi_coef = psi_coef_sorted - soft_touch N_det psi_det psi_coef - call diagonalize_CI - ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy) - enddo - - threshold_selectors = 1.d0 - threshold_generators = 0.999d0 - call diagonalize_CI - call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st) - E_ref = CI_energy(1) + pt2(1) - threshold_selectors = 0.99d0 - threshold_generators = 0.98d0 - - var_pt2_ratio = (E_ref + pt2_max - HF_energy) / (E_ref - HF_energy) - TOUCH var_pt2_ratio - - Nmax=max(10000,3*N_det) - Nmin=1 - do while (Nmax-Nmin > 1) - ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy) - - if (ratio < var_pt2_ratio) then - Nmin = N_det -! Nmax = max(Nmax,Nmin+10) - ! Select new determinants - call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st) - N_det = min(N_det,Nmax) - else - Nmax = N_det - N_det = Nmin + (Nmax-Nmin)/2 - endif - - psi_det = psi_det_sorted - psi_coef = psi_coef_sorted - soft_touch N_det psi_det psi_coef - call diagonalize_CI - call save_wavefunction - print *, 'Det min, Det max: ', Nmin, Nmax - print *, 'Ratio : ', ratio, ' ~ ', var_pt2_ratio - print *, 'HF_energy = ', HF_energy - print *, 'Est FCI = ', E_ref - print *, 'PT2 = ', pt2(1) - print *, 'N_det = ', N_det - print *, 'E = ', CI_energy(1) - call ezfio_set_full_ci_energy(CI_energy) - if (abort_all) then - exit - endif - enddo - deallocate(pt2,norm_pert) -end diff --git a/src/Full_CI/tree_dependency.png b/src/Full_CI/tree_dependency.png deleted file mode 100644 index 7696fea7..00000000 Binary files a/src/Full_CI/tree_dependency.png and /dev/null differ diff --git a/src/Full_CI/var_pt2_ratio.irp.f b/src/Full_CI/var_pt2_ratio.irp.f deleted file mode 100644 index 20395fa9..00000000 --- a/src/Full_CI/var_pt2_ratio.irp.f +++ /dev/null @@ -1,71 +0,0 @@ -program var_pt2_ratio_run - implicit none - integer :: i,k - - - double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:) - integer :: N_st, degree - N_st = N_states - allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st)) - character*(64) :: perturbation - - double precision, allocatable :: psi_det_save(:,:,:), psi_coef_save(:,:) - - double precision :: E_fci, E_var, ratio, E_ref - integer :: Nmin, Nmax - - pt2 = 1.d0 - diag_algorithm = "Lapack" - - ratio = 0.d0 - Nmin=1 - do while (ratio < var_pt2_ratio) - call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st) - psi_det = psi_det_sorted - psi_coef = psi_coef_sorted - soft_touch N_det psi_det psi_coef - call diagonalize_CI - ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy) - enddo - - threshold_selectors = 1.d0 - threshold_generators = 0.999d0 - call diagonalize_CI - call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st) - E_ref = CI_energy(1) + pt2(1) - threshold_selectors = 0.999d0 - threshold_generators = 0.99d0 - - Nmax=N_det - Nmin=1 - do while (Nmax-Nmin > 1) - ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy) - - if (ratio < var_pt2_ratio) then - Nmin = N_det - Nmax = max(Nmax,Nmin+10) - ! Select new determinants - call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st) - else - Nmax = N_det - N_det = Nmin + (Nmax-Nmin)/2 - endif - - psi_det = psi_det_sorted - psi_coef = psi_coef_sorted - soft_touch N_det psi_det psi_coef - call diagonalize_CI - call save_wavefunction - print *, 'Det min, Det max: ', Nmin, Nmax - print *, 'Ratio : ', ratio, ' ~ ', var_pt2_ratio - print *, 'HF_energy = ', HF_energy - print *, 'Est FCI = ', E_ref - print *, 'N_det = ', N_det - print *, 'E = ', CI_energy(1) - call ezfio_set_full_ci_energy(CI_energy) - if (abort_all) then - exit - endif - enddo - deallocate(pt2,norm_pert) -end diff --git a/src/Hartree_Fock/.gitignore b/src/Hartree_Fock/.gitignore deleted file mode 100644 index 0197ab71..00000000 --- a/src/Hartree_Fock/.gitignore +++ /dev/null @@ -1,26 +0,0 @@ -# -# Do not modify this file. Add your ignored files to the gitignore -# (without the dot at the beginning) file. -# -IRPF90_temp -IRPF90_man -irpf90.make -tags -Makefile.depend -irpf90_entities -build.ninja -.ninja_log -.ninja_deps -Pseudo -Integrals_Monoelec -Bitmask -Integrals_Bielec -AOs -MOs -Electrons -Utils -Nuclei -MOGuess -Ezfio_files -Huckel_guess -SCF diff --git a/src/Hartree_Fock/EZFIO.cfg b/src/Hartree_Fock/EZFIO.cfg deleted file mode 100644 index e2b0ea5a..00000000 --- a/src/Hartree_Fock/EZFIO.cfg +++ /dev/null @@ -1,22 +0,0 @@ -[thresh_scf] -type: Threshold -doc: Threshold on the convergence of the Hartree Fock energy -interface: input -default: 1.e-10 - -[n_it_scf_max] -type: Strictly_positive_int -doc: Maximum number of SCF iterations -interface: input -default: 200 - -[mo_guess_type] -type: MO_guess -doc: Initial MO guess. Can be [ Huckel | HCore ] -interface: input -default: Huckel - -[energy] -type: double precision -doc: Calculated HF energy -interface: output diff --git a/src/Hartree_Fock/Fock_matrix.irp.f b/src/Hartree_Fock/Fock_matrix.irp.f deleted file mode 100644 index 7dd349b1..00000000 --- a/src/Hartree_Fock/Fock_matrix.irp.f +++ /dev/null @@ -1,364 +0,0 @@ - BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ] -&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)] - implicit none - BEGIN_DOC - ! Fock matrix on the MO basis. - ! For open shells, the ROHF Fock Matrix is - ! - ! | F-K | F + K/2 | F | - ! |---------------------------------| - ! | F + K/2 | F | F - K/2 | - ! |---------------------------------| - ! | F | F - K/2 | F + K | - ! - ! F = 1/2 (Fa + Fb) - ! - ! K = Fb - Fa - ! - END_DOC - integer :: i,j,n - if (elec_alpha_num == elec_beta_num) then - Fock_matrix_mo = Fock_matrix_alpha_mo - else - - do j=1,elec_beta_num - ! F-K - do i=1,elec_beta_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& - - (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - ! F+K/2 - do i=elec_beta_num+1,elec_alpha_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& - + 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - ! F - do i=elec_alpha_num+1, mo_tot_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) - enddo - enddo - - do j=elec_beta_num+1,elec_alpha_num - ! F+K/2 - do i=1,elec_beta_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& - + 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - ! F - do i=elec_beta_num+1,elec_alpha_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) - enddo - ! F-K/2 - do i=elec_alpha_num+1, mo_tot_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& - - 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - enddo - - do j=elec_alpha_num+1, mo_tot_num - ! F - do i=1,elec_beta_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) - enddo - ! F-K/2 - do i=elec_beta_num+1,elec_alpha_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& - - 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - ! F+K - do i=elec_alpha_num+1,mo_tot_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) & - + (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - enddo - - endif - do i = 1, mo_tot_num - Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i) - enddo -END_PROVIDER - - - - BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_ao, (ao_num_align, ao_num) ] -&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_ao, (ao_num_align, ao_num) ] - implicit none - BEGIN_DOC - ! Alpha Fock matrix in AO basis set - END_DOC - - integer :: i,j - do j=1,ao_num - !DIR$ VECTOR ALIGNED - do i=1,ao_num - Fock_matrix_alpha_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j) - Fock_matrix_beta_ao (i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j) - enddo - enddo - -END_PROVIDER - - - BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num_align, ao_num) ] -&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num_align, ao_num) ] - use map_module - implicit none - BEGIN_DOC - ! Alpha Fock matrix in AO basis set - END_DOC - - integer :: i,j,k,l,k1,r,s - integer*8 :: p,q - double precision :: integral - double precision :: ao_bielec_integral - if (do_direct_integrals) then - - ao_bi_elec_integral_alpha = 0.d0 - ao_bi_elec_integral_beta = 0.d0 - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s)& - !$OMP SHARED(ao_num,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,& - !$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, & - !$OMP ao_overlap_abs) & - !$OMP REDUCTION(+:ao_bi_elec_integral_alpha,ao_bi_elec_integral_beta) - - allocate(keys(1), values(1)) - - q = ao_num*ao_num*ao_num*ao_num - !$OMP DO SCHEDULE(dynamic) - do p=1_8,q - call bielec_integrals_index_reverse(kk,ii,ll,jj,p) - if ( (kk(1)>ao_num).or. & - (ii(1)>ao_num).or. & - (jj(1)>ao_num).or. & - (ll(1)>ao_num) ) then - cycle - endif - k = kk(1) - i = ii(1) - l = ll(1) - j = jj(1) - - if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) & - < ao_integrals_threshold) then - cycle - endif - if (ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j) & - < ao_integrals_threshold) then - cycle - endif - values(1) = ao_bielec_integral(k,l,i,j) - if (abs(values(1)) < ao_integrals_threshold) then - cycle - endif - do k2=1,8 - if (kk(k2)==0) then - cycle - endif - i = ii(k2) - j = jj(k2) - k = kk(k2) - l = ll(k2) - integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(1) - ao_bi_elec_integral_alpha(i,j) += integral - ao_bi_elec_integral_beta (i,j) += integral - integral = values(1) - ao_bi_elec_integral_alpha(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral - ao_bi_elec_integral_beta (l,j) -= HF_density_matrix_ao_beta (k,i) * integral - enddo - enddo - !$OMP END DO - deallocate(keys,values) - !$OMP END PARALLEL - else - PROVIDE ao_bielec_integrals_in_map - - integer(omp_lock_kind) :: lck(ao_num) - integer*8 :: i8 - integer :: ii(8), jj(8), kk(8), ll(8), k2 - integer(cache_map_size_kind) :: n_elements_max, n_elements - integer(key_kind), allocatable :: keys(:) - double precision, allocatable :: values(:) - - ao_bi_elec_integral_alpha = 0.d0 - ao_bi_elec_integral_beta = 0.d0 - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max,n_elements)& - !$OMP SHARED(ao_num,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,& - !$OMP ao_integrals_map) & - !$OMP REDUCTION(+:ao_bi_elec_integral_alpha,ao_bi_elec_integral_beta) - - call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max) - allocate(keys(n_elements_max), values(n_elements_max)) - - !$OMP DO SCHEDULE(dynamic) - do i8=0_8,ao_integrals_map%map_size - n_elements = n_elements_max - call get_cache_map(ao_integrals_map,i8,keys,values,n_elements) - do k1=1,n_elements - call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1)) - - do k2=1,8 - if (kk(k2)==0) then - cycle - endif - i = ii(k2) - j = jj(k2) - k = kk(k2) - l = ll(k2) - integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(k1) - ao_bi_elec_integral_alpha(i,j) += integral - ao_bi_elec_integral_beta (i,j) += integral - integral = values(k1) - ao_bi_elec_integral_alpha(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral - ao_bi_elec_integral_beta (l,j) -= HF_density_matrix_ao_beta (k,i) * integral - enddo - enddo - enddo - !$OMP END DO - deallocate(keys,values) - !$OMP END PARALLEL - - endif - -END_PROVIDER - - - - - - -BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_tot_num) ] - implicit none - BEGIN_DOC - ! Fock matrix on the MO basis - END_DOC - double precision, allocatable :: T(:,:) - allocate ( T(ao_num_align,mo_tot_num) ) - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T - call dgemm('N','N', ao_num, mo_tot_num, ao_num, & - 1.d0, Fock_matrix_alpha_ao,size(Fock_matrix_alpha_ao,1), & - mo_coef, size(mo_coef,1), & - 0.d0, T, ao_num_align) - call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, & - 1.d0, mo_coef,size(mo_coef,1), & - T, size(T,1), & - 0.d0, Fock_matrix_alpha_mo, mo_tot_num_align) - deallocate(T) -END_PROVIDER - - -BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ] - implicit none - BEGIN_DOC - ! Fock matrix on the MO basis - END_DOC - double precision, allocatable :: T(:,:) - allocate ( T(ao_num_align,mo_tot_num) ) - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T - call dgemm('N','N', ao_num, mo_tot_num, ao_num, & - 1.d0, Fock_matrix_beta_ao,size(Fock_matrix_beta_ao,1), & - mo_coef, size(mo_coef,1), & - 0.d0, T, ao_num_align) - call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, & - 1.d0, mo_coef,size(mo_coef,1), & - T, size(T,1), & - 0.d0, Fock_matrix_beta_mo, mo_tot_num_align) - deallocate(T) -END_PROVIDER - -BEGIN_PROVIDER [ double precision, HF_energy ] - implicit none - BEGIN_DOC - ! Hartree-Fock energy - END_DOC - HF_energy = nuclear_repulsion - - integer :: i,j - do j=1,ao_num - do i=1,ao_num - HF_energy += 0.5d0 * ( & - (ao_mono_elec_integral(i,j) + Fock_matrix_alpha_ao(i,j) ) * HF_density_matrix_ao_alpha(i,j) +& - (ao_mono_elec_integral(i,j) + Fock_matrix_beta_ao (i,j) ) * HF_density_matrix_ao_beta (i,j) ) - enddo - enddo - -END_PROVIDER - - -BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ] - implicit none - BEGIN_DOC - ! Fock matrix in AO basis set - END_DOC - - if (elec_alpha_num == elec_beta_num) then - integer :: i,j - do j=1,ao_num - !DIR$ VECTOR ALIGNED - do i=1,ao_num_align - Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j) - enddo - enddo - else - double precision, allocatable :: T(:,:), M(:,:) - ! F_ao = S C F_mo C^t S - allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num)) - call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, & - ao_overlap, size(ao_overlap,1), & - mo_coef, size(mo_coef,1), & - 0.d0, & - M, size(M,1)) - call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, & - M, size(M,1), & - Fock_matrix_mo, size(Fock_matrix_mo,1), & - 0.d0, & - T, size(T,1)) - call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, & - T, size(T,1), & - mo_coef, size(mo_coef,1), & - 0.d0, & - M, size(M,1)) - call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, & - M, size(M,1), & - ao_overlap, size(ao_overlap,1), & - 0.d0, & - Fock_matrix_ao, size(Fock_matrix_ao,1)) - - deallocate(T) - endif -END_PROVIDER - -subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO) - implicit none - integer, intent(in) :: LDFMO ! size(FMO,1) - integer, intent(in) :: LDFAO ! size(FAO,1) - double precision, intent(in) :: FMO(LDFMO,*) - double precision, intent(out) :: FAO(LDFAO,*) - - double precision, allocatable :: T(:,:), M(:,:) - ! F_ao = S C F_mo C^t S - allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num)) - call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, & - ao_overlap, size(ao_overlap,1), & - mo_coef, size(mo_coef,1), & - 0.d0, & - M, size(M,1)) - call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, & - M, size(M,1), & - FMO, size(FMO,1), & - 0.d0, & - T, size(T,1)) - call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, & - T, size(T,1), & - mo_coef, size(mo_coef,1), & - 0.d0, & - M, size(M,1)) - call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, & - M, size(M,1), & - ao_overlap, size(ao_overlap,1), & - 0.d0, & - FAO, size(FAO,1)) - deallocate(T,M) -end - diff --git a/src/Hartree_Fock/HF_density_matrix_ao.irp.f b/src/Hartree_Fock/HF_density_matrix_ao.irp.f deleted file mode 100644 index e8585f59..00000000 --- a/src/Hartree_Fock/HF_density_matrix_ao.irp.f +++ /dev/null @@ -1,41 +0,0 @@ -BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ] - implicit none - BEGIN_DOC - ! S^-1 x Alpha density matrix in the AO basis x S^-1 - END_DOC - - call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, & - mo_coef, size(mo_coef,1), & - mo_coef, size(mo_coef,1), 0.d0, & - HF_density_matrix_ao_alpha, size(HF_density_matrix_ao_alpha,1)) - -END_PROVIDER - -BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ] - implicit none - BEGIN_DOC - ! S^-1 Beta density matrix in the AO basis x S^-1 - END_DOC - - call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, & - mo_coef, size(mo_coef,1), & - mo_coef, size(mo_coef,1), 0.d0, & - HF_density_matrix_ao_beta, size(HF_density_matrix_ao_beta,1)) - -END_PROVIDER - -BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ] - implicit none - BEGIN_DOC - ! S^-1 Density matrix in the AO basis S^-1 - END_DOC - ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_alpha,1)) - if (elec_alpha_num== elec_beta_num) then - HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_alpha - else - ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_beta ,1)) - HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_beta - endif - -END_PROVIDER - diff --git a/src/Hartree_Fock/Huckel_guess.irp.f b/src/Hartree_Fock/Huckel_guess.irp.f deleted file mode 100644 index ed264005..00000000 --- a/src/Hartree_Fock/Huckel_guess.irp.f +++ /dev/null @@ -1,6 +0,0 @@ -program guess - implicit none - character*(64) :: label - call huckel_guess - -end diff --git a/src/Hartree_Fock/NEEDED_CHILDREN_MODULES b/src/Hartree_Fock/NEEDED_CHILDREN_MODULES deleted file mode 100644 index 784cb0fb..00000000 --- a/src/Hartree_Fock/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Integrals_Bielec MOGuess diff --git a/src/Hartree_Fock/README.rst b/src/Hartree_Fock/README.rst deleted file mode 100644 index 4dacf17c..00000000 --- a/src/Hartree_Fock/README.rst +++ /dev/null @@ -1,152 +0,0 @@ -=================== -Hartree-Fock Module -=================== - -From the 140 molecules of the G2 set, only LiO, ONa don't converge well. - -Needed Modules -============== - -.. Do not edit this section. It was auto-generated from the -.. by the `update_README.py` script. - -.. image:: tree_dependency.png - -* `Integrals_Bielec `_ -* `MOGuess `_ - -Documentation -============= - -.. Do not edit this section. It was auto-generated from the -.. by the `update_README.py` script. - -`ao_bi_elec_integral_alpha `_ - Alpha Fock matrix in AO basis set - - -`ao_bi_elec_integral_beta `_ - Alpha Fock matrix in AO basis set - - -`create_guess `_ - Create an MO guess if no MOs are present in the EZFIO directory - - -`damping_scf `_ - Undocumented - - -`diagonal_fock_matrix_mo `_ - Diagonal Fock matrix in the MO basis - - -`diagonal_fock_matrix_mo_sum `_ - diagonal element of the fock matrix calculated as the sum over all the interactions - with all the electrons in the RHF determinant - diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij - - -`eigenvectors_fock_matrix_mo `_ - Diagonal Fock matrix in the MO basis - - -`fock_matrix_alpha_ao `_ - Alpha Fock matrix in AO basis set - - -`fock_matrix_alpha_mo `_ - Fock matrix on the MO basis - - -`fock_matrix_ao `_ - Fock matrix in AO basis set - - -`fock_matrix_beta_ao `_ - Alpha Fock matrix in AO basis set - - -`fock_matrix_beta_mo `_ - Fock matrix on the MO basis - - -`fock_matrix_diag_mo `_ - Fock matrix on the MO basis. - For open shells, the ROHF Fock Matrix is - .br - | F-K | F + K/2 | F | - |---------------------------------| - | F + K/2 | F | F - K/2 | - |---------------------------------| - | F | F - K/2 | F + K | - .br - F = 1/2 (Fa + Fb) - .br - K = Fb - Fa - .br - - -`fock_matrix_mo `_ - Fock matrix on the MO basis. - For open shells, the ROHF Fock Matrix is - .br - | F-K | F + K/2 | F | - |---------------------------------| - | F + K/2 | F | F - K/2 | - |---------------------------------| - | F | F - K/2 | F + K | - .br - F = 1/2 (Fa + Fb) - .br - K = Fb - Fa - .br - - -`fock_mo_to_ao `_ - Undocumented - - -`guess `_ - Undocumented - - -`hf_density_matrix_ao `_ - S^-1 Density matrix in the AO basis S^-1 - - -`hf_density_matrix_ao_alpha `_ - S^-1 x Alpha density matrix in the AO basis x S^-1 - - -`hf_density_matrix_ao_beta `_ - S^-1 Beta density matrix in the AO basis x S^-1 - - -`hf_energy `_ - Hartree-Fock energy - - -`huckel_guess `_ - Build the MOs using the extended Huckel model - - -`mo_guess_type `_ - Initial MO guess. Can be [ Huckel | HCore ] - - -`n_it_scf_max `_ - Maximum number of SCF iterations - - -`run `_ - Run SCF calculation - - -`scf `_ - Undocumented - - -`thresh_scf `_ - Threshold on the convergence of the Hartree Fock energy - diff --git a/src/Hartree_Fock/SCF.irp.f b/src/Hartree_Fock/SCF.irp.f deleted file mode 100644 index 33e1ac6c..00000000 --- a/src/Hartree_Fock/SCF.irp.f +++ /dev/null @@ -1,52 +0,0 @@ - -program scf - call create_guess - call orthonormalize_mos - call run -end - -subroutine create_guess - implicit none - BEGIN_DOC -! Create an MO guess if no MOs are present in the EZFIO directory - END_DOC - logical :: exists - PROVIDE ezfio_filename - call ezfio_has_mo_basis_mo_coef(exists) - if (.not.exists) then - if (mo_guess_type == "HCore") then - mo_coef = ao_ortho_lowdin_coef - TOUCH mo_coef - mo_label = 'Guess' - call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label) - SOFT_TOUCH mo_coef mo_label - else if (mo_guess_type == "Huckel") then - call huckel_guess - else - print *, 'Unrecognized MO guess type : '//mo_guess_type - stop 1 - endif - endif -end - - -subroutine run - - use bitmasks - implicit none - BEGIN_DOC -! Run SCF calculation - END_DOC - double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem,get_mo_bielec_integral - double precision :: E0 - integer :: i_it, i, j, k - - E0 = HF_energy - - thresh_SCF = 1.d-10 - call damping_SCF - mo_label = "Canonical" - TOUCH mo_label mo_coef - call save_mos - -end diff --git a/src/Hartree_Fock/damping_SCF.irp.f b/src/Hartree_Fock/damping_SCF.irp.f deleted file mode 100644 index d55bc8b8..00000000 --- a/src/Hartree_Fock/damping_SCF.irp.f +++ /dev/null @@ -1,127 +0,0 @@ -subroutine damping_SCF - implicit none - double precision :: E - double precision, allocatable :: D_alpha(:,:), D_beta(:,:) - double precision :: E_new - double precision, allocatable :: D_new_alpha(:,:), D_new_beta(:,:), F_new(:,:) - double precision, allocatable :: delta_alpha(:,:), delta_beta(:,:) - double precision :: lambda, E_half, a, b, delta_D, delta_E, E_min - - integer :: i,j,k - logical :: saving - character :: save_char - - allocate( & - D_alpha( ao_num_align, ao_num ), & - D_beta( ao_num_align, ao_num ), & - F_new( ao_num_align, ao_num ), & - D_new_alpha( ao_num_align, ao_num ), & - D_new_beta( ao_num_align, ao_num ), & - delta_alpha( ao_num_align, ao_num ), & - delta_beta( ao_num_align, ao_num )) - - do j=1,ao_num - do i=1,ao_num - D_alpha(i,j) = HF_density_matrix_ao_alpha(i,j) - D_beta (i,j) = HF_density_matrix_ao_beta (i,j) - enddo - enddo - - - call write_time(output_hartree_fock) - - write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '====' - write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), ' N ', 'Energy ', 'Energy diff ', 'Density diff ', 'Save' - write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '====' - - E = HF_energy + 1.d0 - E_min = HF_energy - delta_D = 0.d0 - do k=1,n_it_scf_max - - delta_E = HF_energy - E - E = HF_energy - - if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then - exit - endif - - saving = E < E_min - if (saving) then - call save_mos - save_char = 'X' - E_min = E - else - save_char = ' ' - endif - - write(output_hartree_fock,'(I4,X,F16.10, X, F16.10, X, F16.10, 3X, A )'), & - k, E, delta_E, delta_D, save_char - - D_alpha = HF_density_matrix_ao_alpha - D_beta = HF_density_matrix_ao_beta - mo_coef = eigenvectors_fock_matrix_mo - TOUCH mo_coef - - D_new_alpha = HF_density_matrix_ao_alpha - D_new_beta = HF_density_matrix_ao_beta - F_new = Fock_matrix_ao - E_new = HF_energy - - delta_alpha = D_new_alpha - D_alpha - delta_beta = D_new_beta - D_beta - - lambda = .5d0 - E_half = 0.d0 - do while (E_half > E) - HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha - HF_density_matrix_ao_beta = D_beta + lambda * delta_beta - TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta - mo_coef = eigenvectors_fock_matrix_mo - TOUCH mo_coef - E_half = HF_energy - if ((E_half > E).and.(E_new < E)) then - lambda = 1.d0 - exit - else if ((E_half > E).and.(lambda > 5.d-2)) then - lambda = 0.5d0 * lambda - E_new = E_half - else - exit - endif - enddo - - a = (E_new + E - 2.d0*E_half)*2.d0 - b = -E_new - 3.d0*E + 4.d0*E_half - lambda = -lambda*b/a - D_alpha = (1.d0-lambda) * D_alpha + lambda * D_new_alpha - D_beta = (1.d0-lambda) * D_beta + lambda * D_new_beta - delta_E = HF_energy - E - do j=1,ao_num - do i=1,ao_num - delta_D = delta_D + & - (D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j))*(D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j)) + & - (D_beta (i,j) - HF_density_matrix_ao_beta (i,j))*(D_beta (i,j) - HF_density_matrix_ao_beta (i,j)) - enddo - enddo - delta_D = dsqrt(delta_D/dble(ao_num)**2) - HF_density_matrix_ao_alpha = D_alpha - HF_density_matrix_ao_beta = D_beta - TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta - mo_coef = eigenvectors_fock_matrix_mo - TOUCH mo_coef - - - enddo - write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '====' - write(output_hartree_fock,*) - - call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label) - - call write_double(output_hartree_fock, E_min, 'Hartree-Fock energy') - call ezfio_set_hartree_fock_energy(E_min) - - call write_time(output_hartree_fock) - - deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta) -end diff --git a/src/Hartree_Fock/diagonalize_fock.irp.f b/src/Hartree_Fock/diagonalize_fock.irp.f deleted file mode 100644 index 90bfddcb..00000000 --- a/src/Hartree_Fock/diagonalize_fock.irp.f +++ /dev/null @@ -1,91 +0,0 @@ - BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ] -&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ] - implicit none - BEGIN_DOC - ! Diagonal Fock matrix in the MO basis - END_DOC - - integer :: i,j - integer :: liwork, lwork, n, info - integer, allocatable :: iwork(:) - double precision, allocatable :: work(:), F(:,:), S(:,:) - - allocate(F(ao_num_align,ao_num), S(ao_num_align,ao_num) ) - do j=1,ao_num - do i=1,ao_num - S(i,j) = ao_overlap(i,j) - F(i,j) = Fock_matrix_ao(i,j) - enddo - enddo - - n = ao_num - lwork = 1+6*n + 2*n*n - liwork = 3 + 5*n - - allocate(work(lwork), iwork(liwork) ) - - lwork = -1 - liwork = -1 - - call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),& - diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info) -! call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),& -! diagonal_Fock_matrix_mo, work, lwork, info) - - - - if (info /= 0) then - print *, irp_here//' failed : ', info - stop 1 - endif - lwork = int(work(1)) - liwork = iwork(1) - deallocate(work,iwork) - allocate(work(lwork), iwork(liwork) ) -! deallocate(work) -! allocate(work(lwork)) - - call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),& - diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info) - -! call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),& -! diagonal_Fock_matrix_mo, work, lwork, info) - - if (info /= 0) then - print *, irp_here//' failed : ', info - stop 1 - endif - do j=1,mo_tot_num - do i=1,ao_num - eigenvectors_Fock_matrix_mo(i,j) = F(i,j) - enddo - enddo - - deallocate(work, iwork, F, S) -END_PROVIDER - -BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)] - implicit none - BEGIN_DOC - ! diagonal element of the fock matrix calculated as the sum over all the interactions - ! with all the electrons in the RHF determinant - ! diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij - END_DOC - integer :: i,j - double precision :: accu - do i = 1,elec_alpha_num - accu = 0.d0 - do j = 1, elec_alpha_num - accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j) - enddo - diagonal_Fock_matrix_mo_sum(i) = accu + mo_mono_elec_integral(i,i) - enddo - do i = elec_alpha_num+1,mo_tot_num - accu = 0.d0 - do j = 1, elec_alpha_num - accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j) - enddo - diagonal_Fock_matrix_mo_sum(i) = accu + mo_mono_elec_integral(i,i) - enddo - -END_PROVIDER diff --git a/src/Hartree_Fock/huckel.irp.f b/src/Hartree_Fock/huckel.irp.f deleted file mode 100644 index 4ea8d93f..00000000 --- a/src/Hartree_Fock/huckel.irp.f +++ /dev/null @@ -1,34 +0,0 @@ -subroutine huckel_guess - implicit none - BEGIN_DOC -! Build the MOs using the extended Huckel model - END_DOC - integer :: i,j - double precision :: tmp_matrix(ao_num_align,ao_num),accu - double precision :: c - character*(64) :: label - - mo_coef = ao_ortho_lowdin_coef - TOUCH mo_coef - label = "Guess" - call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, & - size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),label) - TOUCH mo_coef - - c = 0.5d0 * 1.75d0 - do j=1,ao_num - do i=1,ao_num - if (i/=j) then - Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral(i,i) + & - ao_mono_elec_integral(j,j)) - else - Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j) - endif - enddo - enddo - TOUCH Fock_matrix_ao - mo_coef = eigenvectors_fock_matrix_mo - SOFT_TOUCH mo_coef - call save_mos - -end diff --git a/src/Hartree_Fock/tree_dependency.png b/src/Hartree_Fock/tree_dependency.png deleted file mode 100644 index 82a2ac8e..00000000 Binary files a/src/Hartree_Fock/tree_dependency.png and /dev/null differ