From bc567569d3e4bb94270f88724e816eef23968c40 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 18 Jun 2021 15:08:07 +0200 Subject: [PATCH 1/3] Fixed --- scripts/module/module_handler.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) 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: From 64003ba07de2c43645ed4a12ed6023470ada3935 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 19 Jun 2021 00:35:07 +0200 Subject: [PATCH 2/3] Fixed bug introduced by 0bf0513fb136 --- src/ao_basis/aos.irp.f | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/src/ao_basis/aos.irp.f b/src/ao_basis/aos.irp.f index 2ff72898..a692b46d 100644 --- a/src/ao_basis/aos.irp.f +++ b/src/ao_basis/aos.irp.f @@ -40,6 +40,9 @@ 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) powA(2) = ao_power(i,2) powA(3) = ao_power(i,3) @@ -49,7 +52,7 @@ END_PROVIDER 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) @@ -66,7 +69,7 @@ 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 From 369090995b69ebd78c77b44f896957140c5efd79 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sun, 20 Jun 2021 00:00:09 +0200 Subject: [PATCH 3/3] Reactivated banned excitations --- src/mo_two_e_ints/map_integrals.irp.f | 4 ---- 1 file changed, 4 deletions(-) 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