diff --git a/.travis.yml b/.travis.yml index 8ab070c9..f9ad2d5f 100644 --- a/.travis.yml +++ b/.travis.yml @@ -7,7 +7,7 @@ python: before_script: - sudo apt-get update - sudo apt-get install gfortran liblapack-dev - - sudo apt-get install GraphViz + - sudo apt-get install graphviz script: - ./setup_environment.sh --robot diff --git a/scripts/ezfio_interface/qp_convert_ezfio_v1_to_v2.sh b/scripts/ezfio_interface/qp_convert_ezfio_v1_to_v2.sh index 3ef9a5f3..3bb3f289 100755 --- a/scripts/ezfio_interface/qp_convert_ezfio_v1_to_v2.sh +++ b/scripts/ezfio_interface/qp_convert_ezfio_v1_to_v2.sh @@ -33,4 +33,6 @@ if [[ -f $biint/read_ao_integrals ]]; then rm $biint/read_ao_integrals $biint/write_ao_integrals $biint/write_ao_intergals 2> /dev/null fi +mv $1/MonoInts $1/Integrals_Monoelec + echo "Done" \ No newline at end of file diff --git a/src/Bielec_integrals/NEEDED_CHILDREN_MODULES b/src/Bielec_integrals/NEEDED_CHILDREN_MODULES index 24979463..4b17668b 100644 --- a/src/Bielec_integrals/NEEDED_CHILDREN_MODULES +++ b/src/Bielec_integrals/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -MonoInts Bitmask +Integrals_Monoelec Bitmask diff --git a/src/Bielec_integrals/README.rst b/src/Bielec_integrals/README.rst index 66c5b018..e99c33fa 100644 --- a/src/Bielec_integrals/README.rst +++ b/src/Bielec_integrals/README.rst @@ -18,7 +18,7 @@ Needed Modules .. image:: tree_dependancy.png -* `MonoInts `_ +* `Integrals_Monoelec `_ * `Bitmask `_ Documentation diff --git a/src/Bielec_integrals/tree_dependancy.png b/src/Bielec_integrals/tree_dependancy.png index c7b29381..0f2b8c5c 100644 Binary files a/src/Bielec_integrals/tree_dependancy.png and b/src/Bielec_integrals/tree_dependancy.png differ diff --git a/src/CAS_SD/tree_dependancy.png b/src/CAS_SD/tree_dependancy.png index 13d92380..d4abfe8d 100644 Binary files a/src/CAS_SD/tree_dependancy.png and b/src/CAS_SD/tree_dependancy.png differ diff --git a/src/CID/tree_dependancy.png b/src/CID/tree_dependancy.png index 5e1c8ae0..6604d8e8 100644 Binary files a/src/CID/tree_dependancy.png and b/src/CID/tree_dependancy.png differ diff --git a/src/CID_SC2_selected/tree_dependancy.png b/src/CID_SC2_selected/tree_dependancy.png index 5dcdedb7..256c5e72 100644 Binary files a/src/CID_SC2_selected/tree_dependancy.png and b/src/CID_SC2_selected/tree_dependancy.png differ diff --git a/src/CID_selected/tree_dependancy.png b/src/CID_selected/tree_dependancy.png index 4851f85f..fa7dee14 100644 Binary files a/src/CID_selected/tree_dependancy.png and b/src/CID_selected/tree_dependancy.png differ diff --git a/src/CIS/tree_dependancy.png b/src/CIS/tree_dependancy.png index 42ed2dd4..e1df58cd 100644 Binary files a/src/CIS/tree_dependancy.png and b/src/CIS/tree_dependancy.png differ diff --git a/src/CISD/tree_dependancy.png b/src/CISD/tree_dependancy.png index 1fb8e088..5828ae23 100644 Binary files a/src/CISD/tree_dependancy.png and b/src/CISD/tree_dependancy.png differ diff --git a/src/CISD_SC2_selected/tree_dependancy.png b/src/CISD_SC2_selected/tree_dependancy.png index e87a40d6..c8bee449 100644 Binary files a/src/CISD_SC2_selected/tree_dependancy.png and b/src/CISD_SC2_selected/tree_dependancy.png differ diff --git a/src/CISD_selected/tree_dependancy.png b/src/CISD_selected/tree_dependancy.png index b5ce7870..756caf16 100644 Binary files a/src/CISD_selected/tree_dependancy.png and b/src/CISD_selected/tree_dependancy.png differ diff --git a/src/DDCI_selected/tree_dependancy.png b/src/DDCI_selected/tree_dependancy.png index b3160ebc..d341f57c 100644 Binary files a/src/DDCI_selected/tree_dependancy.png and b/src/DDCI_selected/tree_dependancy.png differ diff --git a/src/Determinants/tree_dependancy.png b/src/Determinants/tree_dependancy.png index 29ed2c99..a8c4fc8b 100644 Binary files a/src/Determinants/tree_dependancy.png and b/src/Determinants/tree_dependancy.png differ diff --git a/src/FCIdump/tree_dependancy.png b/src/FCIdump/tree_dependancy.png index f81d2d4f..97e4d458 100644 Binary files a/src/FCIdump/tree_dependancy.png and b/src/FCIdump/tree_dependancy.png differ diff --git a/src/Full_CI/tree_dependancy.png b/src/Full_CI/tree_dependancy.png index d3f1cbfb..d9b1550c 100644 Binary files a/src/Full_CI/tree_dependancy.png and b/src/Full_CI/tree_dependancy.png differ diff --git a/src/Generators_CAS/tree_dependancy.png b/src/Generators_CAS/tree_dependancy.png index c7ba13a2..2a509386 100644 Binary files a/src/Generators_CAS/tree_dependancy.png and b/src/Generators_CAS/tree_dependancy.png differ diff --git a/src/Generators_full/tree_dependancy.png b/src/Generators_full/tree_dependancy.png index ee54b2d8..7cbc027d 100644 Binary files a/src/Generators_full/tree_dependancy.png and b/src/Generators_full/tree_dependancy.png differ diff --git a/src/Hartree_Fock/tree_dependancy.png b/src/Hartree_Fock/tree_dependancy.png index 51a6fc7b..626c5ba2 100644 Binary files a/src/Hartree_Fock/tree_dependancy.png and b/src/Hartree_Fock/tree_dependancy.png differ diff --git a/src/MonoInts/ASSUMPTIONS.rst b/src/Integrals_Monoelec/ASSUMPTIONS.rst similarity index 100% rename from src/MonoInts/ASSUMPTIONS.rst rename to src/Integrals_Monoelec/ASSUMPTIONS.rst diff --git a/src/MonoInts/Makefile b/src/Integrals_Monoelec/Makefile similarity index 100% rename from src/MonoInts/Makefile rename to src/Integrals_Monoelec/Makefile diff --git a/src/MonoInts/NEEDED_CHILDREN_MODULES b/src/Integrals_Monoelec/NEEDED_CHILDREN_MODULES similarity index 100% rename from src/MonoInts/NEEDED_CHILDREN_MODULES rename to src/Integrals_Monoelec/NEEDED_CHILDREN_MODULES diff --git a/src/MonoInts/README.rst b/src/Integrals_Monoelec/README.rst similarity index 69% rename from src/MonoInts/README.rst rename to src/Integrals_Monoelec/README.rst index ee27f3e4..0c9fdb07 100644 --- a/src/MonoInts/README.rst +++ b/src/Integrals_Monoelec/README.rst @@ -15,217 +15,217 @@ Documentation .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -`ao_mono_elec_integral `_ +`ao_mono_elec_integral `_ array of the mono electronic hamiltonian on the AOs basis : sum of the kinetic and nuclear electronic potential -`check_ortho `_ +`check_ortho `_ Undocumented -`do_print `_ +`do_print `_ Undocumented -`n_pt_max_i_x `_ +`n_pt_max_i_x `_ Undocumented -`n_pt_max_integrals `_ +`n_pt_max_integrals `_ Undocumented -`ao_deriv2_x `_ +`ao_deriv2_x `_ second derivatives matrix elements in the ao basis .. math:: .br {\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle -`ao_deriv2_y `_ +`ao_deriv2_y `_ second derivatives matrix elements in the ao basis .. math:: .br {\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle -`ao_deriv2_z `_ +`ao_deriv2_z `_ second derivatives matrix elements in the ao basis .. math:: .br {\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle -`ao_kinetic_integral `_ +`ao_kinetic_integral `_ array of the priminitve basis kinetic integrals \langle \chi_i |\hat{T}| \chi_j \rangle -`mo_kinetic_integral `_ +`mo_kinetic_integral `_ Undocumented -`mo_mono_elec_integral `_ +`mo_mono_elec_integral `_ array of the mono electronic hamiltonian on the MOs basis : sum of the kinetic and nuclear electronic potential -`orthonormalize_mos `_ +`orthonormalize_mos `_ Undocumented -`ao_nucl_elec_integral `_ +`ao_nucl_elec_integral `_ interaction nuclear electron -`ao_nucl_elec_integral_per_atom `_ +`ao_nucl_elec_integral_per_atom `_ ao_nucl_elec_integral_per_atom(i,j,k) = - where Rk is the geometry of the kth atom -`give_polynom_mult_center_mono_elec `_ +`give_polynom_mult_center_mono_elec `_ Undocumented -`i_x1_pol_mult_mono_elec `_ +`i_x1_pol_mult_mono_elec `_ Undocumented -`i_x2_pol_mult_mono_elec `_ +`i_x2_pol_mult_mono_elec `_ Undocumented -`int_gaus_pol `_ +`int_gaus_pol `_ Undocumented -`nai_pol_mult `_ +`nai_pol_mult `_ Undocumented -`v_e_n `_ +`v_e_n `_ Undocumented -`v_phi `_ +`v_phi `_ Undocumented -`v_r `_ +`v_r `_ Undocumented -`v_theta `_ +`v_theta `_ Undocumented -`wallis `_ +`wallis `_ Undocumented -`ao_pseudo_integral `_ +`ao_pseudo_integral `_ Pseudo-potential -`ao_pseudo_integral_local `_ +`ao_pseudo_integral_local `_ Local pseudo-potential -`ao_pseudo_integral_non_local `_ +`ao_pseudo_integral_non_local `_ Local pseudo-potential -`mo_nucl_elec_integral `_ +`mo_nucl_elec_integral `_ interaction nuclear electron on the MO basis -`mo_nucl_elec_integral_per_atom `_ +`mo_nucl_elec_integral_per_atom `_ mo_nucl_elec_integral_per_atom(i,j,k) = - where Rk is the geometry of the kth atom -`mo_pseudo_integral `_ +`mo_pseudo_integral `_ interaction nuclear electron on the MO basis -`save_ortho_mos `_ +`save_ortho_mos `_ Undocumented -`ao_deriv_1_x `_ +`ao_deriv_1_x `_ array of the integrals of AO_i * d/dx AO_j array of the integrals of AO_i * d/dy AO_j array of the integrals of AO_i * d/dz AO_j -`ao_deriv_1_y `_ +`ao_deriv_1_y `_ array of the integrals of AO_i * d/dx AO_j array of the integrals of AO_i * d/dy AO_j array of the integrals of AO_i * d/dz AO_j -`ao_deriv_1_z `_ +`ao_deriv_1_z `_ array of the integrals of AO_i * d/dx AO_j array of the integrals of AO_i * d/dy AO_j array of the integrals of AO_i * d/dz AO_j -`ao_dipole_x `_ +`ao_dipole_x `_ array of the integrals of AO_i * x AO_j array of the integrals of AO_i * y AO_j array of the integrals of AO_i * z AO_j -`ao_dipole_y `_ +`ao_dipole_y `_ array of the integrals of AO_i * x AO_j array of the integrals of AO_i * y AO_j array of the integrals of AO_i * z AO_j -`ao_dipole_z `_ +`ao_dipole_z `_ array of the integrals of AO_i * x AO_j array of the integrals of AO_i * y AO_j array of the integrals of AO_i * z AO_j -`ao_spread_x `_ +`ao_spread_x `_ array of the integrals of AO_i * x^2 AO_j array of the integrals of AO_i * y^2 AO_j array of the integrals of AO_i * z^2 AO_j -`ao_spread_y `_ +`ao_spread_y `_ array of the integrals of AO_i * x^2 AO_j array of the integrals of AO_i * y^2 AO_j array of the integrals of AO_i * z^2 AO_j -`ao_spread_z `_ +`ao_spread_z `_ array of the integrals of AO_i * x^2 AO_j array of the integrals of AO_i * y^2 AO_j array of the integrals of AO_i * z^2 AO_j -`overlap_bourrin_deriv_x `_ +`overlap_bourrin_deriv_x `_ Undocumented -`overlap_bourrin_dipole `_ +`overlap_bourrin_dipole `_ Undocumented -`overlap_bourrin_spread `_ +`overlap_bourrin_spread `_ Undocumented -`overlap_bourrin_x `_ +`overlap_bourrin_x `_ Undocumented -`overlap_bourrin_x_abs `_ +`overlap_bourrin_x_abs `_ Undocumented -`power `_ +`power `_ Undocumented -`mo_deriv_1_x `_ +`mo_deriv_1_x `_ array of the integrals of MO_i * d/dx MO_j array of the integrals of MO_i * d/dy MO_j array of the integrals of MO_i * d/dz MO_j -`mo_deriv_1_y `_ +`mo_deriv_1_y `_ array of the integrals of MO_i * d/dx MO_j array of the integrals of MO_i * d/dy MO_j array of the integrals of MO_i * d/dz MO_j -`mo_deriv_1_z `_ +`mo_deriv_1_z `_ array of the integrals of MO_i * d/dx MO_j array of the integrals of MO_i * d/dy MO_j array of the integrals of MO_i * d/dz MO_j -`mo_dipole_x `_ +`mo_dipole_x `_ array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j -`mo_dipole_y `_ +`mo_dipole_y `_ array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j -`mo_dipole_z `_ +`mo_dipole_z `_ array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j -`mo_spread_x `_ +`mo_spread_x `_ array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j -`mo_spread_y `_ +`mo_spread_y `_ array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j -`mo_spread_z `_ +`mo_spread_z `_ array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j diff --git a/src/MonoInts/ao_mono_ints.irp.f b/src/Integrals_Monoelec/ao_mono_ints.irp.f similarity index 100% rename from src/MonoInts/ao_mono_ints.irp.f rename to src/Integrals_Monoelec/ao_mono_ints.irp.f diff --git a/src/MonoInts/check_orthonormality.irp.f b/src/Integrals_Monoelec/check_orthonormality.irp.f similarity index 100% rename from src/MonoInts/check_orthonormality.irp.f rename to src/Integrals_Monoelec/check_orthonormality.irp.f diff --git a/src/MonoInts/dimensions.irp.f b/src/Integrals_Monoelec/dimensions.irp.f similarity index 100% rename from src/MonoInts/dimensions.irp.f rename to src/Integrals_Monoelec/dimensions.irp.f diff --git a/src/MonoInts/kin_ao_ints.irp.f b/src/Integrals_Monoelec/kin_ao_ints.irp.f similarity index 100% rename from src/MonoInts/kin_ao_ints.irp.f rename to src/Integrals_Monoelec/kin_ao_ints.irp.f diff --git a/src/MonoInts/kin_mo_ints.irp.f b/src/Integrals_Monoelec/kin_mo_ints.irp.f similarity index 100% rename from src/MonoInts/kin_mo_ints.irp.f rename to src/Integrals_Monoelec/kin_mo_ints.irp.f diff --git a/src/MonoInts/mo_mono_ints.irp.f b/src/Integrals_Monoelec/mo_mono_ints.irp.f similarity index 100% rename from src/MonoInts/mo_mono_ints.irp.f rename to src/Integrals_Monoelec/mo_mono_ints.irp.f diff --git a/src/MonoInts/orthonormalize.irp.f b/src/Integrals_Monoelec/orthonormalize.irp.f similarity index 100% rename from src/MonoInts/orthonormalize.irp.f rename to src/Integrals_Monoelec/orthonormalize.irp.f diff --git a/src/MonoInts/pot_ao_ints.irp.f b/src/Integrals_Monoelec/pot_ao_ints.irp.f similarity index 100% rename from src/MonoInts/pot_ao_ints.irp.f rename to src/Integrals_Monoelec/pot_ao_ints.irp.f diff --git a/src/MonoInts/pot_ao_pseudo_ints.irp.f b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f similarity index 93% rename from src/MonoInts/pot_ao_pseudo_ints.irp.f rename to src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f index 26aabd81..093b9fc8 100644 --- a/src/MonoInts/pot_ao_pseudo_ints.irp.f +++ b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f @@ -39,7 +39,7 @@ END_PROVIDER ! \_ (_| | (_ |_| | ! - write(output_monoints,*) 'Providing the nuclear electron pseudo integrals ' + print*, 'Providing the nuclear electron pseudo integrals ' call wall_time(wall_1) call cpu_time(cpu_1) @@ -49,7 +49,7 @@ END_PROVIDER !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, & !$OMP num_A,num_B,Z,c,n_pt_in, & !$OMP v_k_dump,n_k_dump, dz_k_dump, & - !$OMP wall_0,wall_2,thread_num, output_monoints) & + !$OMP wall_0,wall_2,thread_num) & !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, & !$OMP ao_pseudo_integral_local,nucl_num,nucl_charge, & !$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k, & @@ -101,7 +101,7 @@ END_PROVIDER if (thread_num == 0) then if (wall_2 - wall_0 > 1.d0) then wall_0 = wall_2 - write(output_monoints,*) 100.*float(j)/float(ao_num), '% in ', & + print*, 100.*float(j)/float(ao_num), '% in ', & wall_2-wall_1, 's' endif endif @@ -144,7 +144,7 @@ END_PROVIDER ! \_ (_| | (_ |_| | ! - write(output_monoints,*) 'Providing the nuclear electron pseudo integrals ' + print*, 'Providing the nuclear electron pseudo integrals ' call wall_time(wall_1) call cpu_time(cpu_1) @@ -154,7 +154,7 @@ END_PROVIDER !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, & !$OMP num_A,num_B,Z,c,n_pt_in, & !$OMP n_kl_dump, v_kl_dump, dz_kl_dump, & - !$OMP wall_0,wall_2,thread_num, output_monoints) & + !$OMP wall_0,wall_2,thread_num) & !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, & !$OMP ao_pseudo_integral_non_local,nucl_num,nucl_charge, & !$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl, & @@ -205,7 +205,7 @@ END_PROVIDER if (thread_num == 0) then if (wall_2 - wall_0 > 1.d0) then wall_0 = wall_2 - write(output_monoints,*) 100.*float(j)/float(ao_num), '% in ', & + print*, 100.*float(j)/float(ao_num), '% in ', & wall_2-wall_1, 's' endif endif diff --git a/src/MonoInts/pot_mo_ints.irp.f b/src/Integrals_Monoelec/pot_mo_ints.irp.f similarity index 100% rename from src/MonoInts/pot_mo_ints.irp.f rename to src/Integrals_Monoelec/pot_mo_ints.irp.f diff --git a/src/MonoInts/pot_mo_pseudo_ints.irp.f b/src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f similarity index 100% rename from src/MonoInts/pot_mo_pseudo_ints.irp.f rename to src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f diff --git a/src/MonoInts/pseudopot.f90 b/src/Integrals_Monoelec/pseudopot.f90 similarity index 100% rename from src/MonoInts/pseudopot.f90 rename to src/Integrals_Monoelec/pseudopot.f90 diff --git a/src/MonoInts/save_ortho_mos.irp.f b/src/Integrals_Monoelec/save_ortho_mos.irp.f similarity index 100% rename from src/MonoInts/save_ortho_mos.irp.f rename to src/Integrals_Monoelec/save_ortho_mos.irp.f diff --git a/src/MonoInts/spread_dipole_ao.irp.f b/src/Integrals_Monoelec/spread_dipole_ao.irp.f similarity index 100% rename from src/MonoInts/spread_dipole_ao.irp.f rename to src/Integrals_Monoelec/spread_dipole_ao.irp.f diff --git a/src/MonoInts/spread_dipole_mo.irp.f b/src/Integrals_Monoelec/spread_dipole_mo.irp.f similarity index 100% rename from src/MonoInts/spread_dipole_mo.irp.f rename to src/Integrals_Monoelec/spread_dipole_mo.irp.f diff --git a/src/Integrals_Monoelec/tree_dependancy.png b/src/Integrals_Monoelec/tree_dependancy.png new file mode 100644 index 00000000..628d4ed4 Binary files /dev/null and b/src/Integrals_Monoelec/tree_dependancy.png differ diff --git a/src/MOGuess/NEEDED_CHILDREN_MODULES b/src/MOGuess/NEEDED_CHILDREN_MODULES index 88d7352e..0a8143ff 100644 --- a/src/MOGuess/NEEDED_CHILDREN_MODULES +++ b/src/MOGuess/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -MonoInts +Integrals_Monoelec diff --git a/src/MOGuess/README.rst b/src/MOGuess/README.rst index de9b1ebc..2427d23b 100644 --- a/src/MOGuess/README.rst +++ b/src/MOGuess/README.rst @@ -10,7 +10,7 @@ Needed Modules .. image:: tree_dependancy.png -* `MonoInts `_ +* `Integrals_Monoelec `_ Documentation ============= diff --git a/src/MOGuess/tree_dependancy.png b/src/MOGuess/tree_dependancy.png index 96786bd2..40c35021 100644 Binary files a/src/MOGuess/tree_dependancy.png and b/src/MOGuess/tree_dependancy.png differ diff --git a/src/MP2/tree_dependancy.png b/src/MP2/tree_dependancy.png index ec81a4e6..8276ca1b 100644 Binary files a/src/MP2/tree_dependancy.png and b/src/MP2/tree_dependancy.png differ diff --git a/src/MRCC/tree_dependancy.png b/src/MRCC/tree_dependancy.png index c9afd049..dc644c4e 100644 Binary files a/src/MRCC/tree_dependancy.png and b/src/MRCC/tree_dependancy.png differ diff --git a/src/MonoInts/tree_dependancy.png b/src/MonoInts/tree_dependancy.png deleted file mode 100644 index 123f3008..00000000 Binary files a/src/MonoInts/tree_dependancy.png and /dev/null differ diff --git a/src/NEEDED_MODULES b/src/NEEDED_MODULES index a7123016..52ddef72 100644 --- a/src/NEEDED_MODULES +++ b/src/NEEDED_MODULES @@ -1 +1 @@ -AOs Bielec_integrals Bitmask CAS_SD CID CID_SC2_selected CID_selected CIS CISD CISD_SC2_selected CISD_selected DDCI_selected Determinants Electrons Ezfio_files FCIdump Full_CI Generators_CAS Generators_full Hartree_Fock MOGuess Molden MonoInts MOs MP2 MRCC Nuclei Pseudo Selectors_full Utils +AOs Bielec_integrals Bitmask CAS_SD CID CID_SC2_selected CID_selected CIS CISD CISD_SC2_selected CISD_selected DDCI_selected Determinants Electrons Ezfio_files FCIdump Full_CI Generators_CAS Generators_full Hartree_Fock MOGuess Molden Integrals_Monoelec MOs MP2 MRCC Nuclei Pseudo Selectors_full Utils diff --git a/src/Selectors_full/tree_dependancy.png b/src/Selectors_full/tree_dependancy.png index e8d35ba8..64b73ea8 100644 Binary files a/src/Selectors_full/tree_dependancy.png and b/src/Selectors_full/tree_dependancy.png differ