diff --git a/scripts/compilation/create_ninja_build.py b/scripts/compilation/create_ninja_build.py index 74a1eda2..093312fc 100755 --- a/scripts/compilation/create_ninja_build.py +++ b/scripts/compilation/create_ninja_build.py @@ -245,7 +245,10 @@ def ninja_ezfio_build(l_ezfio_config, l_util): str_ = " ".join(l_ezfio_config + l_ezfio_from_cfg) - l_string = ["build {0}: build_ezfio {1}".format(EZFIO_LIB, str_), ""] + ezfio_make_config = join(QPACKAGE_ROOT_EZFIO,"make.config") + l_string = ["build {0} {1}: build_ezfio {2}".format(EZFIO_LIB, + ezfio_make_config, + str_), ""] return l_string @@ -670,5 +673,5 @@ if __name__ == "__main__": d_binaries_production) l_string += ninja_readme_build(module_to_compile) - with open(join(QPACKAGE_ROOT, "build.ninja"), "w+") as f: - f.write("\n".join(l_string)) + with open(join(QPACKAGE_ROOT, "build.ninja"), "w+") as f: + f.write("\n".join(l_string)) diff --git a/src/AOs/NEEDED_CHILDREN_MODULES b/src/AOs/NEEDED_CHILDREN_MODULES index ac848c17..2c80725f 100644 --- a/src/AOs/NEEDED_CHILDREN_MODULES +++ b/src/AOs/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Nuclei Utils +Nuclei diff --git a/src/CAS_SD/tree_dependency.png b/src/CAS_SD/tree_dependency.png index 0ffceb95..305aff05 100644 Binary files a/src/CAS_SD/tree_dependency.png and b/src/CAS_SD/tree_dependency.png differ diff --git a/src/CID/tree_dependency.png b/src/CID/tree_dependency.png index caae238a..5dd95797 100644 Binary files a/src/CID/tree_dependency.png and b/src/CID/tree_dependency.png differ diff --git a/src/CID_SC2_selected/tree_dependency.png b/src/CID_SC2_selected/tree_dependency.png index 99ca2ed2..84d5c5ac 100644 Binary files a/src/CID_SC2_selected/tree_dependency.png and b/src/CID_SC2_selected/tree_dependency.png differ diff --git a/src/CID_selected/tree_dependency.png b/src/CID_selected/tree_dependency.png index e0b3a750..96668fb0 100644 Binary files a/src/CID_selected/tree_dependency.png and b/src/CID_selected/tree_dependency.png differ diff --git a/src/CIS/tree_dependency.png b/src/CIS/tree_dependency.png index 2545ea7a..272b44c0 100644 Binary files a/src/CIS/tree_dependency.png and b/src/CIS/tree_dependency.png differ diff --git a/src/CISD/tree_dependency.png b/src/CISD/tree_dependency.png index 4926d9f5..6424faba 100644 Binary files a/src/CISD/tree_dependency.png and b/src/CISD/tree_dependency.png differ diff --git a/src/CISD_SC2_selected/tree_dependency.png b/src/CISD_SC2_selected/tree_dependency.png index f0511286..3eb9b5fa 100644 Binary files a/src/CISD_SC2_selected/tree_dependency.png and b/src/CISD_SC2_selected/tree_dependency.png differ diff --git a/src/CISD_selected/tree_dependency.png b/src/CISD_selected/tree_dependency.png index 3d46dba8..e9dce5b5 100644 Binary files a/src/CISD_selected/tree_dependency.png and b/src/CISD_selected/tree_dependency.png differ diff --git a/src/DDCI_selected/tree_dependency.png b/src/DDCI_selected/tree_dependency.png index 9649f376..42b19ddb 100644 Binary files a/src/DDCI_selected/tree_dependency.png and b/src/DDCI_selected/tree_dependency.png differ diff --git a/src/DensityFit/overlap.irp.f b/src/DensityFit/overlap.irp.f index 836df432..24875c4b 100644 --- a/src/DensityFit/overlap.irp.f +++ b/src/DensityFit/overlap.irp.f @@ -8,7 +8,7 @@ double precision function aux_basis_four_overlap(i,j,k,l) double precision :: I_center(3),J_center(3),K_center(3),L_center(3) integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3) double precision :: overlap_x,overlap_y,overlap_z, overlap - include 'include/constants.F' + include 'Utils/constants.F' double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq integer :: iorder_p(3), iorder_q(3) diff --git a/src/Determinants/tree_dependency.png b/src/Determinants/tree_dependency.png index dcd3d0ea..a800adad 100644 Binary files a/src/Determinants/tree_dependency.png and b/src/Determinants/tree_dependency.png differ diff --git a/src/FCIdump/README.rst b/src/FCIdump/README.rst index 0efb57a5..68d3a7d8 100644 --- a/src/FCIdump/README.rst +++ b/src/FCIdump/README.rst @@ -10,6 +10,9 @@ Documentation .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. +`fcidump `_ + Undocumented + Needed Modules diff --git a/src/FCIdump/tree_dependency.png b/src/FCIdump/tree_dependency.png index e40f2ae4..f846368d 100644 Binary files a/src/FCIdump/tree_dependency.png and b/src/FCIdump/tree_dependency.png differ diff --git a/src/Full_CI/tree_dependency.png b/src/Full_CI/tree_dependency.png index b10021d4..7696fea7 100644 Binary files a/src/Full_CI/tree_dependency.png and b/src/Full_CI/tree_dependency.png differ diff --git a/src/Hartree_Fock/tree_dependency.png b/src/Hartree_Fock/tree_dependency.png index d5e37f35..76dae958 100644 Binary files a/src/Hartree_Fock/tree_dependency.png and b/src/Hartree_Fock/tree_dependency.png differ diff --git a/src/Integrals_Bielec/NEEDED_CHILDREN_MODULES b/src/Integrals_Bielec/NEEDED_CHILDREN_MODULES index 62fd5829..5888fc95 100644 --- a/src/Integrals_Bielec/NEEDED_CHILDREN_MODULES +++ b/src/Integrals_Bielec/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Pseudo MOs Bitmask +Pseudo Bitmask diff --git a/src/Integrals_Monoelec/tree_dependency.png b/src/Integrals_Monoelec/tree_dependency.png index f21bbdbb..525b918e 100644 Binary files a/src/Integrals_Monoelec/tree_dependency.png and b/src/Integrals_Monoelec/tree_dependency.png differ diff --git a/src/MOGuess/tree_dependency.png b/src/MOGuess/tree_dependency.png index 4808fc44..2ab9746b 100644 Binary files a/src/MOGuess/tree_dependency.png and b/src/MOGuess/tree_dependency.png differ diff --git a/src/MP2/tree_dependency.png b/src/MP2/tree_dependency.png index 23c7e482..ce5fbcc1 100644 Binary files a/src/MP2/tree_dependency.png and b/src/MP2/tree_dependency.png differ diff --git a/src/MRCC/tree_dependency.png b/src/MRCC/tree_dependency.png index 274963ba..8d12e31f 100644 Binary files a/src/MRCC/tree_dependency.png and b/src/MRCC/tree_dependency.png differ diff --git a/src/Molden/tree_dependency.png b/src/Molden/tree_dependency.png index 23007e0f..d34387e5 100644 Binary files a/src/Molden/tree_dependency.png and b/src/Molden/tree_dependency.png differ diff --git a/src/QmcChem/README.rst b/src/QmcChem/README.rst index b1f1b738..562703cd 100644 --- a/src/QmcChem/README.rst +++ b/src/QmcChem/README.rst @@ -6,7 +6,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `ao_pseudo_grid `_ Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C @@ -47,9 +47,9 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. -.. image:: tree_dependancy.png +.. image:: tree_dependency.png * `Determinants `_ * `DensityFit `_ diff --git a/src/Utils/integration.irp.f b/src/Utils/integration.irp.f index 704ad631..a98efb3d 100644 --- a/src/Utils/integration.irp.f +++ b/src/Utils/integration.irp.f @@ -6,7 +6,7 @@ subroutine give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_k,iorder,alph ! fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2) END_DOC implicit none - include 'include/constants.F' + include 'constants.F' integer, intent(in) :: dim integer, intent(in) :: a,b ! powers : (x-xa)**a_x = (x-A(1))**a(1) double precision, intent(in) :: alpha, beta ! exponents @@ -53,7 +53,7 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha, ! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 ) END_DOC implicit none - include 'include/constants.F' + include 'constants.F' integer, intent(in) :: dim integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1) double precision, intent(in) :: alpha, beta ! exponents @@ -131,7 +131,7 @@ subroutine give_explicit_poly_and_gaussian_double(P_new,P_center,p,fact_k,iorder ! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 ) END_DOC implicit none - include 'include/constants.F' + include 'constants.F' integer, intent(in) :: dim integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1) double precision, intent(in) :: alpha, beta, gama ! exponents diff --git a/src/Utils/need.irp.f b/src/Utils/need.irp.f index f34dbad6..22cb6a48 100644 --- a/src/Utils/need.irp.f +++ b/src/Utils/need.irp.f @@ -46,7 +46,7 @@ double precision function rinteg(n,u) implicit double precision(a-h,o-z) - include '../include/constants.F' + include 'constants.F' ! pi=dacos(-1.d0) ichange=1 factor=1.d0 diff --git a/src/Utils/one_e_integration.irp.f b/src/Utils/one_e_integration.irp.f index 2e21b1c4..6602118f 100644 --- a/src/Utils/one_e_integration.irp.f +++ b/src/Utils/one_e_integration.irp.f @@ -34,7 +34,7 @@ end subroutine overlap_A_B_C(dim,alpha,beta,gama,a,b,A_center,B_center,Nucl_center,overlap) implicit none - include 'include/constants.F' + include 'constants.F' integer, intent(in) :: dim integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1) double precision, intent(in) :: alpha, beta, gama ! exponents