From 3315d9855dae8c93ca0be253a88f43bce4d63319 Mon Sep 17 00:00:00 2001 From: eginer Date: Tue, 29 Jan 2019 16:13:43 +0100 Subject: [PATCH] added dft_one_e --- src/ao_basis/{aos_value.irp.f => aos_in_r.irp.f} | 0 src/dft_one_e/NEED | 1 + .../e_xc_general.irp.f | 12 ++++++++++++ src/{dft_utils_one_e => dft_one_e}/pot_general.irp.f | 0 src/kohn_sham/NEED | 2 +- src/kohn_sham_rs/NEED | 2 +- 6 files changed, 15 insertions(+), 2 deletions(-) rename src/ao_basis/{aos_value.irp.f => aos_in_r.irp.f} (100%) create mode 100644 src/dft_one_e/NEED rename src/{dft_utils_one_e => dft_one_e}/e_xc_general.irp.f (73%) rename src/{dft_utils_one_e => dft_one_e}/pot_general.irp.f (100%) diff --git a/src/ao_basis/aos_value.irp.f b/src/ao_basis/aos_in_r.irp.f similarity index 100% rename from src/ao_basis/aos_value.irp.f rename to src/ao_basis/aos_in_r.irp.f diff --git a/src/dft_one_e/NEED b/src/dft_one_e/NEED new file mode 100644 index 00000000..d81183d0 --- /dev/null +++ b/src/dft_one_e/NEED @@ -0,0 +1 @@ +dft_utils_one_e diff --git a/src/dft_utils_one_e/e_xc_general.irp.f b/src/dft_one_e/e_xc_general.irp.f similarity index 73% rename from src/dft_utils_one_e/e_xc_general.irp.f rename to src/dft_one_e/e_xc_general.irp.f index 3e816330..99ba19d3 100644 --- a/src/dft_utils_one_e/e_xc_general.irp.f +++ b/src/dft_one_e/e_xc_general.irp.f @@ -11,6 +11,12 @@ else if(exchange_functional.EQ."short_range_PBE")then energy_x = energy_sr_x_PBE energy_x = energy_sr_x_PBE + else if(exchange_functional.EQ."PBE")then + energy_x = energy_sr_x_PBE + energy_x = energy_sr_x_PBE + else if(exchange_functional.EQ."LDA")then + energy_x = energy_sr_x_LDA + energy_x = energy_sr_x_LDA else if(exchange_functional.EQ."None")then energy_x = 0.d0 energy_x = 0.d0 @@ -26,6 +32,12 @@ else if(correlation_functional.EQ."short_range_PBE")then energy_c = energy_sr_c_PBE energy_c = energy_sr_c_PBE + else if(correlation_functional.EQ."PBE")then + energy_c = energy_sr_c_PBE + energy_c = energy_sr_c_PBE + else if(correlation_functional.EQ."LDA")then + energy_c = energy_sr_c_LDA + energy_c = energy_sr_c_LDA else if(correlation_functional.EQ."None")then energy_c = 0.d0 energy_c = 0.d0 diff --git a/src/dft_utils_one_e/pot_general.irp.f b/src/dft_one_e/pot_general.irp.f similarity index 100% rename from src/dft_utils_one_e/pot_general.irp.f rename to src/dft_one_e/pot_general.irp.f diff --git a/src/kohn_sham/NEED b/src/kohn_sham/NEED index e0831072..77f8d928 100644 --- a/src/kohn_sham/NEED +++ b/src/kohn_sham/NEED @@ -1,2 +1,2 @@ -dft_utils_one_e +dft_one_e scf_utils diff --git a/src/kohn_sham_rs/NEED b/src/kohn_sham_rs/NEED index 8f54ae12..7ef38636 100644 --- a/src/kohn_sham_rs/NEED +++ b/src/kohn_sham_rs/NEED @@ -1,2 +1,2 @@ -dft_utils_one_e +dft_one_e scf_utils