diff --git a/src/ao_basis/EZFIO.cfg b/src/ao_basis/EZFIO.cfg index 51d726da..a203e3f0 100644 --- a/src/ao_basis/EZFIO.cfg +++ b/src/ao_basis/EZFIO.cfg @@ -67,3 +67,14 @@ doc: Use normalized primitive functions interface: ezfio, provider default: true +[ao_expoim_cosgtos] +type: double precision +doc: imag part for Exponents for each primitive of each cosGTOs |AO| +size: (ao_basis.ao_num,ao_basis.ao_prim_num_max) +interface: ezfio, provider + +[use_cosgtos] +type: logical +doc: If true, use cosgtos for AO integrals +interface: ezfio,provider +default: False diff --git a/src/ao_one_e_ints/NEED b/src/ao_one_e_ints/NEED index b9caaf5d..61d23b1e 100644 --- a/src/ao_one_e_ints/NEED +++ b/src/ao_one_e_ints/NEED @@ -1,3 +1,2 @@ ao_basis pseudo -cosgtos_ao_int diff --git a/src/cosgtos_ao_int/aos_cosgtos.irp.f b/src/ao_one_e_ints/aos_cosgtos.irp.f similarity index 100% rename from src/cosgtos_ao_int/aos_cosgtos.irp.f rename to src/ao_one_e_ints/aos_cosgtos.irp.f diff --git a/src/cosgtos_ao_int/one_e_Coul_integrals.irp.f b/src/ao_one_e_ints/one_e_Coul_integrals_cosgtos.irp.f similarity index 100% rename from src/cosgtos_ao_int/one_e_Coul_integrals.irp.f rename to src/ao_one_e_ints/one_e_Coul_integrals_cosgtos.irp.f diff --git a/src/cosgtos_ao_int/one_e_kin_integrals.irp.f b/src/ao_one_e_ints/one_e_kin_integrals_cosgtos.irp.f similarity index 100% rename from src/cosgtos_ao_int/one_e_kin_integrals.irp.f rename to src/ao_one_e_ints/one_e_kin_integrals_cosgtos.irp.f diff --git a/src/cosgtos_ao_int/gauss_legendre.irp.f b/src/ao_two_e_ints/gauss_legendre.irp.f similarity index 100% rename from src/cosgtos_ao_int/gauss_legendre.irp.f rename to src/ao_two_e_ints/gauss_legendre.irp.f diff --git a/src/cosgtos_ao_int/two_e_Coul_integrals.irp.f b/src/ao_two_e_ints/two_e_Coul_integrals_cosgtos.irp.f similarity index 100% rename from src/cosgtos_ao_int/two_e_Coul_integrals.irp.f rename to src/ao_two_e_ints/two_e_Coul_integrals_cosgtos.irp.f diff --git a/src/cosgtos_ao_int/EZFIO.cfg b/src/cosgtos_ao_int/EZFIO.cfg deleted file mode 100644 index fe57b652..00000000 --- a/src/cosgtos_ao_int/EZFIO.cfg +++ /dev/null @@ -1,12 +0,0 @@ -[ao_expoim_cosgtos] -type: double precision -doc: imag part for Exponents for each primitive of each cosGTOs |AO| -size: (ao_basis.ao_num,ao_basis.ao_prim_num_max) -interface: ezfio, provider - -[use_cosgtos] -type: logical -doc: If true, use cosgtos for AO integrals -interface: ezfio,provider,ocaml -default: False - diff --git a/src/cosgtos_ao_int/NEED b/src/cosgtos_ao_int/NEED deleted file mode 100644 index 932f88a3..00000000 --- a/src/cosgtos_ao_int/NEED +++ /dev/null @@ -1,2 +0,0 @@ -ezfio_files -ao_basis diff --git a/src/cosgtos_ao_int/README.rst b/src/cosgtos_ao_int/README.rst deleted file mode 100644 index 01f25d6d..00000000 --- a/src/cosgtos_ao_int/README.rst +++ /dev/null @@ -1,4 +0,0 @@ -============== -cosgtos_ao_int -============== - diff --git a/src/cosgtos_ao_int/cosgtos_ao_int.irp.f b/src/cosgtos_ao_int/cosgtos_ao_int.irp.f deleted file mode 100644 index d65dfba5..00000000 --- a/src/cosgtos_ao_int/cosgtos_ao_int.irp.f +++ /dev/null @@ -1,7 +0,0 @@ -program cosgtos_ao_int - implicit none - BEGIN_DOC -! TODO : Put the documentation of the program here - END_DOC - print *, 'Hello world' -end