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https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 20:23:40 +02:00
Merge branch 'master' of https://github.com/QuantumPackage/qp2
This commit is contained in:
commit
f64ce601f5
@ -3,7 +3,7 @@
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"""
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Usage:
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qp_plugins list [-iuq]
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qp_plugins download <url>
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qp_plugins download <url> [-n <name>]
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qp_plugins install <name>...
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qp_plugins uninstall <name>
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qp_plugins create -n <name> [-r <repo>] [<needed_modules>...]
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@ -186,7 +186,10 @@ def main(arguments):
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url.endswith(".zip"))
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os.chdir(QP_PLUGINS)
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if is_repo:
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subprocess.check_call(["git", "clone", url])
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git_cmd=["git", "clone", url]
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if arguments["--name"]:
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git_cmd.append(arguments["--name"])
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subprocess.check_call(git_cmd)
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else:
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filename = url.split('/')[-1]
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5
configure
vendored
5
configure
vendored
@ -276,8 +276,7 @@ EOF
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rm ${QP_ROOT}/external/opam_installer.sh
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source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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${QP_ROOT}/bin/opam init --disable-sandboxing --verbose \
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--yes --comp=4.07.0
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${QP_ROOT}/bin/opam init --disable-sandboxing --verbose --yes
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eval $(${QP_ROOT}/bin/opam env)
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opam install -y ${OCAML_PACKAGES} || exit 1
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@ -292,7 +291,7 @@ EOF
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rm \${QP_ROOT}/external/opam_installer.sh
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source \${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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\${QP_ROOT}/bin/opam init --disable-sandboxing --verbose \
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--yes --comp=4.07.0
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--yes
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eval \$(\${QP_ROOT}/bin/opam env)
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opam install -y \${OCAML_PACKAGES} || exit 1
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EOF
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@ -195,6 +195,20 @@ BEGIN_PROVIDER [double precision, weight_at_r, (n_points_integration_angular,n_p
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enddo
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accu = 1.d0/accu
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weight_at_r(l,k,j) = tmp_array(j) * accu
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if(isnan(weight_at_r(l,k,j)))then
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print*,'isnan(weight_at_r(l,k,j))'
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print*,l,k,j
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accu = 0.d0
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do i = 1, nucl_num
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! function defined for each atom "i" by equation (13) and (21) with k == 3
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tmp_array(i) = cell_function_becke(r,i) ! P_n(r)
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print*,i,tmp_array(i)
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! Then you compute the summ the P_n(r) function for each of the "r" points
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accu += tmp_array(i)
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enddo
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write(*,'(100(F16.10,X))')tmp_array(j) , accu
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stop
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endif
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enddo
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enddo
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enddo
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@ -221,6 +235,12 @@ BEGIN_PROVIDER [double precision, final_weight_at_r, (n_points_integration_angul
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contrib_integration = derivative_knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)&
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*knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)**2
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final_weight_at_r(k,i,j) = weights_angular_points(k) * weight_at_r(k,i,j) * contrib_integration * dr_radial_integral
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if(isnan(final_weight_at_r(k,i,j)))then
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print*,'isnan(final_weight_at_r(k,i,j))'
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print*,k,i,j
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write(*,'(100(F16.10,X))')weights_angular_points(k) , weight_at_r(k,i,j) , contrib_integration , dr_radial_integral
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stop
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endif
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enddo
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enddo
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enddo
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@ -31,6 +31,10 @@ double precision function cell_function_becke(r,atom_number)
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double precision :: mu_ij,nu_ij
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double precision :: distance_i,distance_j,step_function_becke
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integer :: j
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if(int(nucl_charge(atom_number))==0)then
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cell_function_becke = 0.d0
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return
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endif
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distance_i = (r(1) - nucl_coord_transp(1,atom_number) ) * (r(1) - nucl_coord_transp(1,atom_number))
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distance_i += (r(2) - nucl_coord_transp(2,atom_number) ) * (r(2) - nucl_coord_transp(2,atom_number))
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distance_i += (r(3) - nucl_coord_transp(3,atom_number) ) * (r(3) - nucl_coord_transp(3,atom_number))
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@ -38,6 +42,7 @@ double precision function cell_function_becke(r,atom_number)
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cell_function_becke = 1.d0
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do j = 1, nucl_num
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if(j==atom_number)cycle
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if(int(nucl_charge(j))==0)cycle
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distance_j = (r(1) - nucl_coord_transp(1,j) ) * (r(1) - nucl_coord_transp(1,j))
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distance_j+= (r(2) - nucl_coord_transp(2,j) ) * (r(2) - nucl_coord_transp(2,j))
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distance_j+= (r(3) - nucl_coord_transp(3,j) ) * (r(3) - nucl_coord_transp(3,j))
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@ -16,3 +16,10 @@ doc: Type of density
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doc: if [no_core_dm] then all elements of the density matrix involving at least one orbital set as core are set to zero
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interface: ezfio, provider, ocaml
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default: full_density
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[normalize_dm]
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type: logical
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doc: Type of density
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doc: if .True., then you normalize the no_core_dm to elec_alpha_num - n_core_orb and elec_beta_num - n_core_orb
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interface: ezfio, provider, ocaml
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default: True
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@ -29,6 +29,20 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft, (mo_num,mo_num, N_s
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one_e_dm_mo_alpha_for_dft(i,j,:) = 0.d0
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enddo
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enddo
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if(normalize_dm)then
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double precision :: elec_alpha_frozen_num, elec_alpha_valence(N_states)
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elec_alpha_frozen_num = elec_alpha_num - n_core_orb
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elec_alpha_valence = 0.d0
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integer :: istate
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do istate = 1, N_states
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do i = 1, mo_num
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elec_alpha_valence(istate) += one_e_dm_mo_alpha_for_dft(i,i,istate)
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enddo
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elec_alpha_valence(istate) = elec_alpha_frozen_num/elec_alpha_valence(istate)
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one_e_dm_mo_alpha_for_dft(:,:,istate) = one_e_dm_mo_alpha_for_dft(:,:,istate) * elec_alpha_valence(istate)
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enddo
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endif
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endif
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END_PROVIDER
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@ -64,6 +78,19 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
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one_e_dm_mo_beta_for_dft(i,j,:) = 0.d0
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enddo
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enddo
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if(normalize_dm)then
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double precision :: elec_beta_valence(N_states),elec_beta_frozen_num
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elec_beta_frozen_num = elec_beta_num - n_core_orb
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elec_beta_valence = 0.d0
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integer :: istate
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do istate = 1, N_states
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do i = 1, mo_num
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elec_beta_valence(istate) += one_e_dm_mo_beta_for_dft(i,i,istate)
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enddo
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elec_beta_valence(istate) = elec_beta_frozen_num/elec_beta_valence(istate)
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one_e_dm_mo_beta_for_dft(:,:,istate) = one_e_dm_mo_beta_for_dft(:,:,istate) * elec_beta_valence(istate)
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enddo
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endif
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endif
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END_PROVIDER
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@ -227,6 +227,8 @@ END_PROVIDER
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BEGIN_PROVIDER [double precision, one_e_dm_alpha_at_r, (n_points_final_grid,N_states) ]
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&BEGIN_PROVIDER [double precision, one_e_dm_beta_at_r, (n_points_final_grid,N_states) ]
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&BEGIN_PROVIDER [double precision, elec_beta_num_grid_becke , (N_states) ]
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&BEGIN_PROVIDER [double precision, elec_alpha_num_grid_becke , (N_states) ]
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implicit none
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BEGIN_DOC
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! one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
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@ -1,4 +1,4 @@
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BEGIN_PROVIDER [ double precision, slater_bragg_radii, (100)]
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BEGIN_PROVIDER [ double precision, slater_bragg_radii, (0:100)]
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implicit none
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BEGIN_DOC
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! atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater
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@ -54,10 +54,10 @@ BEGIN_PROVIDER [ double precision, slater_bragg_radii, (100)]
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END_PROVIDER
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BEGIN_PROVIDER [double precision, slater_bragg_radii_ua, (100)]
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BEGIN_PROVIDER [double precision, slater_bragg_radii_ua, (0:100)]
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implicit none
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integer :: i
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do i = 1, 100
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do i = 0, 100
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slater_bragg_radii_ua(i) = slater_bragg_radii(i) * 1.889725989d0
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enddo
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END_PROVIDER
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