From 15f441819e8861f4975394ec22edf101c8c179a7 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Wed, 29 Jan 2020 14:55:04 -0600 Subject: [PATCH] notes --- src/utils_periodic/qp2-pbc-diff.txt | 8 -------- 1 file changed, 8 deletions(-) diff --git a/src/utils_periodic/qp2-pbc-diff.txt b/src/utils_periodic/qp2-pbc-diff.txt index 70f44c7d..c03d9b91 100644 --- a/src/utils_periodic/qp2-pbc-diff.txt +++ b/src/utils_periodic/qp2-pbc-diff.txt @@ -23,16 +23,11 @@ mo_basis scf finish complex DIIS finish ao_two_e_integral_{alpha,beta}_complex (need reverse index?) - finish extrapolate_Fock_matrix_complex finish eigenvectors_Fock_matrix_AO_complex mo_two_e_ints not started -done: -mo_one_e_ints - make separate providers for real/imag/complex parts for periodic - @@ -341,9 +336,6 @@ src/scf_utils/roothaan_hall_scf_complex.irp.f subroutine Roothaan_Hall_SCF_complex similar to real has soft_touch mo_coef_complex and call to save_mos (see other notes on real/imag parts) - subroutine extrapolate_Fock_matrix_complex - TODO: check variable types? - complex scratch is being used in dsysvx, should be real src/scf_utils/scf_density_matrix_ao_complex.irp.f complex versions of providers