diff --git a/bin/qp_plugins b/bin/qp_plugins index 1a591e53..dc14b8ea 100755 --- a/bin/qp_plugins +++ b/bin/qp_plugins @@ -3,7 +3,7 @@ """ Usage: qp_plugins list [-iuq] - qp_plugins download + qp_plugins download [-n ] qp_plugins install ... qp_plugins uninstall qp_plugins create -n [-r ] [...] @@ -186,7 +186,10 @@ def main(arguments): url.endswith(".zip")) os.chdir(QP_PLUGINS) if is_repo: - subprocess.check_call(["git", "clone", url]) + git_cmd=["git", "clone", url] + if arguments["--name"]: + git_cmd.append(arguments["--name"]) + subprocess.check_call(git_cmd) else: filename = url.split('/')[-1] diff --git a/configure b/configure index 13ce8695..2861695f 100755 --- a/configure +++ b/configure @@ -60,7 +60,7 @@ function execute () { } PACKAGES="" -OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt" +OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib.v0.11.0 ppx_sexp_conv ppx_deriving getopt" while true ; do case "$1" in diff --git a/src/becke_numerical_grid/grid_becke.irp.f b/src/becke_numerical_grid/grid_becke.irp.f index 4da9f4c9..38d4053f 100644 --- a/src/becke_numerical_grid/grid_becke.irp.f +++ b/src/becke_numerical_grid/grid_becke.irp.f @@ -195,6 +195,20 @@ BEGIN_PROVIDER [double precision, weight_at_r, (n_points_integration_angular,n_p enddo accu = 1.d0/accu weight_at_r(l,k,j) = tmp_array(j) * accu + if(isnan(weight_at_r(l,k,j)))then + print*,'isnan(weight_at_r(l,k,j))' + print*,l,k,j + accu = 0.d0 + do i = 1, nucl_num + ! function defined for each atom "i" by equation (13) and (21) with k == 3 + tmp_array(i) = cell_function_becke(r,i) ! P_n(r) + print*,i,tmp_array(i) + ! Then you compute the summ the P_n(r) function for each of the "r" points + accu += tmp_array(i) + enddo + write(*,'(100(F16.10,X))')tmp_array(j) , accu + stop + endif enddo enddo enddo @@ -221,6 +235,12 @@ BEGIN_PROVIDER [double precision, final_weight_at_r, (n_points_integration_angul contrib_integration = derivative_knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)& *knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)**2 final_weight_at_r(k,i,j) = weights_angular_points(k) * weight_at_r(k,i,j) * contrib_integration * dr_radial_integral + if(isnan(final_weight_at_r(k,i,j)))then + print*,'isnan(final_weight_at_r(k,i,j))' + print*,k,i,j + write(*,'(100(F16.10,X))')weights_angular_points(k) , weight_at_r(k,i,j) , contrib_integration , dr_radial_integral + stop + endif enddo enddo enddo diff --git a/src/becke_numerical_grid/step_function_becke.irp.f b/src/becke_numerical_grid/step_function_becke.irp.f index 2905c6c0..b6335c3d 100644 --- a/src/becke_numerical_grid/step_function_becke.irp.f +++ b/src/becke_numerical_grid/step_function_becke.irp.f @@ -31,6 +31,10 @@ double precision function cell_function_becke(r,atom_number) double precision :: mu_ij,nu_ij double precision :: distance_i,distance_j,step_function_becke integer :: j + if(int(nucl_charge(atom_number))==0)then + cell_function_becke = 0.d0 + return + endif distance_i = (r(1) - nucl_coord_transp(1,atom_number) ) * (r(1) - nucl_coord_transp(1,atom_number)) distance_i += (r(2) - nucl_coord_transp(2,atom_number) ) * (r(2) - nucl_coord_transp(2,atom_number)) distance_i += (r(3) - nucl_coord_transp(3,atom_number) ) * (r(3) - nucl_coord_transp(3,atom_number)) @@ -38,6 +42,7 @@ double precision function cell_function_becke(r,atom_number) cell_function_becke = 1.d0 do j = 1, nucl_num if(j==atom_number)cycle + if(int(nucl_charge(j))==0)cycle distance_j = (r(1) - nucl_coord_transp(1,j) ) * (r(1) - nucl_coord_transp(1,j)) distance_j+= (r(2) - nucl_coord_transp(2,j) ) * (r(2) - nucl_coord_transp(2,j)) distance_j+= (r(3) - nucl_coord_transp(3,j) ) * (r(3) - nucl_coord_transp(3,j)) diff --git a/src/density_for_dft/EZFIO.cfg b/src/density_for_dft/EZFIO.cfg index d4d40546..86bbaeb1 100644 --- a/src/density_for_dft/EZFIO.cfg +++ b/src/density_for_dft/EZFIO.cfg @@ -16,3 +16,10 @@ doc: Type of density doc: if [no_core_dm] then all elements of the density matrix involving at least one orbital set as core are set to zero interface: ezfio, provider, ocaml default: full_density + +[normalize_dm] +type: logical +doc: Type of density +doc: if .True., then you normalize the no_core_dm to elec_alpha_num - n_core_orb and elec_beta_num - n_core_orb +interface: ezfio, provider, ocaml +default: True diff --git a/src/density_for_dft/density_for_dft.irp.f b/src/density_for_dft/density_for_dft.irp.f index 84f3d349..2c6aa46e 100644 --- a/src/density_for_dft/density_for_dft.irp.f +++ b/src/density_for_dft/density_for_dft.irp.f @@ -29,6 +29,20 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft, (mo_num,mo_num, N_s one_e_dm_mo_alpha_for_dft(i,j,:) = 0.d0 enddo enddo + if(normalize_dm)then + double precision :: elec_alpha_frozen_num, elec_alpha_valence(N_states) + elec_alpha_frozen_num = elec_alpha_num - n_core_orb + elec_alpha_valence = 0.d0 + integer :: istate + do istate = 1, N_states + do i = 1, mo_num + elec_alpha_valence(istate) += one_e_dm_mo_alpha_for_dft(i,i,istate) + enddo + elec_alpha_valence(istate) = elec_alpha_frozen_num/elec_alpha_valence(istate) + one_e_dm_mo_alpha_for_dft(:,:,istate) = one_e_dm_mo_alpha_for_dft(:,:,istate) * elec_alpha_valence(istate) + enddo + + endif endif END_PROVIDER @@ -64,6 +78,19 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st one_e_dm_mo_beta_for_dft(i,j,:) = 0.d0 enddo enddo + if(normalize_dm)then + double precision :: elec_beta_valence(N_states),elec_beta_frozen_num + elec_beta_frozen_num = elec_beta_num - n_core_orb + elec_beta_valence = 0.d0 + integer :: istate + do istate = 1, N_states + do i = 1, mo_num + elec_beta_valence(istate) += one_e_dm_mo_beta_for_dft(i,i,istate) + enddo + elec_beta_valence(istate) = elec_beta_frozen_num/elec_beta_valence(istate) + one_e_dm_mo_beta_for_dft(:,:,istate) = one_e_dm_mo_beta_for_dft(:,:,istate) * elec_beta_valence(istate) + enddo + endif endif END_PROVIDER diff --git a/src/dft_utils_in_r/dm_in_r.irp.f b/src/dft_utils_in_r/dm_in_r.irp.f index cc8dc4b4..6a19fed0 100644 --- a/src/dft_utils_in_r/dm_in_r.irp.f +++ b/src/dft_utils_in_r/dm_in_r.irp.f @@ -227,6 +227,8 @@ END_PROVIDER BEGIN_PROVIDER [double precision, one_e_dm_alpha_at_r, (n_points_final_grid,N_states) ] &BEGIN_PROVIDER [double precision, one_e_dm_beta_at_r, (n_points_final_grid,N_states) ] +&BEGIN_PROVIDER [double precision, elec_beta_num_grid_becke , (N_states) ] +&BEGIN_PROVIDER [double precision, elec_alpha_num_grid_becke , (N_states) ] implicit none BEGIN_DOC ! one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate) diff --git a/src/nuclei/atomic_radii.irp.f b/src/nuclei/atomic_radii.irp.f index 7210980d..82487b9d 100644 --- a/src/nuclei/atomic_radii.irp.f +++ b/src/nuclei/atomic_radii.irp.f @@ -1,4 +1,4 @@ -BEGIN_PROVIDER [ double precision, slater_bragg_radii, (100)] +BEGIN_PROVIDER [ double precision, slater_bragg_radii, (0:100)] implicit none BEGIN_DOC ! atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater @@ -54,10 +54,10 @@ BEGIN_PROVIDER [ double precision, slater_bragg_radii, (100)] END_PROVIDER -BEGIN_PROVIDER [double precision, slater_bragg_radii_ua, (100)] +BEGIN_PROVIDER [double precision, slater_bragg_radii_ua, (0:100)] implicit none integer :: i - do i = 1, 100 + do i = 0, 100 slater_bragg_radii_ua(i) = slater_bragg_radii(i) * 1.889725989d0 enddo END_PROVIDER