diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index de8f2bb9..707a6734 100755 --- a/scripts/module/module_handler.py +++ b/scripts/module/module_handler.py @@ -7,14 +7,17 @@ Usage: module_handler.py print_descendant [...] module_handler.py clean [ --all | ...] module_handler.py tidy [ --all | ...] + module_handler.py create_git_ignore [ --all | ...] Options: print_descendant Print the genealogy of the needed modules clean Used for ninja clean tidy A light version of clean, where only the intermediate files are removed + create_git_ignore deprecated NEED The path of NEED file. by default try to open the file in the current path + """ import os import sys @@ -212,7 +215,7 @@ if __name__ == '__main__': # Remove all produced ezfio_config files for filename in os.listdir( os.path.join(QP_EZFIO, "config") ): os.remove( os.path.join(QP_EZFIO, "config", filename) ) - + elif not arguments['']: dir_ = os.getcwd() @@ -237,7 +240,7 @@ if __name__ == '__main__': l_dir = ['IRPF90_temp', 'IRPF90_man'] l_file = ["irpf90_entities", "tags", "irpf90.make", "Makefile", - "Makefile.depend", ".ninja_log", ".ninja_deps", + "Makefile.depend", ".ninja_log", ".ninja_deps", "ezfio_interface.irp.f"] for module in l_module: diff --git a/src/ao_basis/aos.irp.f b/src/ao_basis/aos.irp.f index 17aa784d..d2ce1ab2 100644 --- a/src/ao_basis/aos.irp.f +++ b/src/ao_basis/aos.irp.f @@ -40,16 +40,19 @@ END_PROVIDER do i=1,ao_num - powA(1) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3) - powA(2) = 0 - powA(3) = 0 +! powA(1) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3) +! powA(2) = 0 +! powA(3) = 0 + powA(1) = ao_power(i,1) + powA(2) = ao_power(i,2) + powA(3) = ao_power(i,3) ! Normalization of the primitives if (primitives_normalized) then do j=1,ao_prim_num(i) call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), & powA,powA,overlap_x,overlap_y,overlap_z,norm,nz) - ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm) + ao_coef_normalized(i,j) = ao_coef(i,j)/dsqrt(norm) enddo else do j=1,ao_prim_num(i) @@ -70,7 +73,7 @@ END_PROVIDER norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k) enddo enddo - ao_coef_normalization_factor(i) = 1.d0/sqrt(norm) + ao_coef_normalization_factor(i) = 1.d0/dsqrt(norm) else ao_coef_normalization_factor(i) = 1.d0 endif diff --git a/src/mo_two_e_ints/map_integrals.irp.f b/src/mo_two_e_ints/map_integrals.irp.f index 9fb1e6c9..9f73d518 100644 --- a/src/mo_two_e_ints/map_integrals.irp.f +++ b/src/mo_two_e_ints/map_integrals.irp.f @@ -298,10 +298,6 @@ end banned_excitation = .False. use_banned_excitation = .False. - ! DEACTIVATED - return - ! DEACTIVATED - integer :: i,j, icount integer(key_kind) :: idx double precision :: tmp