From d4a744d3ec02ebf4f1d1f81348032419c79b4550 Mon Sep 17 00:00:00 2001 From: fabrizio22 Date: Wed, 14 Feb 2024 15:35:43 +0100 Subject: [PATCH] Ford doc gen- minor fixes --- Modules/input_parameters.f90 | 2 +- Modules/qmmm.f90 | 2 +- Modules/read_cards.f90 | 12 ++++++------ PHonon/PH/addusddens.f90 | 2 +- PHonon/PH/phq_readin.f90 | 2 +- PW/src/ldaU.f90 | 11 +++++------ 6 files changed, 15 insertions(+), 16 deletions(-) diff --git a/Modules/input_parameters.f90 b/Modules/input_parameters.f90 index 460f1fe12..6f868095a 100644 --- a/Modules/input_parameters.f90 +++ b/Modules/input_parameters.f90 @@ -404,7 +404,7 @@ MODULE input_parameters REAL(DP) :: starting_magnetization( nsx ) = 0.0_DP !! PW ONLY - !!!PARAMETERS FOR TWO-CHEM-CALCULATIONS + ! PARAMETERS FOR TWO-CHEM-CALCULATIONS REAL(DP) :: degauss_cond = 0.0_DP !broadening for conduction band INTEGER :: nbnd_cond = 0 diff --git a/Modules/qmmm.f90 b/Modules/qmmm.f90 index 0dc91dc0d..cebe7257b 100644 --- a/Modules/qmmm.f90 +++ b/Modules/qmmm.f90 @@ -433,7 +433,7 @@ END SUBROUTINE qmmm_minimum_image CALL mpi_send(tmp_buf,3*nat_qm,MPI_DOUBLE_PRECISION, 0,QMMM_TAG_FORCE,qmmm_comm,ierr) ! - !!!! Note, not used if ec_alg is false. Optimize excluding this send as well + ! Note, not used if ec_alg is false. Optimize excluding this send as well force_mm = force_mm * QMMM_FORCE_CONV CALL mpi_send(force_mm,3*nat_mm,MPI_DOUBLE_PRECISION, 0,QMMM_TAG_FORCE2,qmmm_comm,ierr) END IF diff --git a/Modules/read_cards.f90 b/Modules/read_cards.f90 index b94ba3d6d..bd32dc89f 100644 --- a/Modules/read_cards.f90 +++ b/Modules/read_cards.f90 @@ -2620,9 +2620,9 @@ CONTAINS CALL errore( 'card_hubbard', 'Too many occurrences of V for the same couple of atoms', i) ENDIF ! - !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - ! Read the data for the first atom ! - !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !**********************************************************************************! + !* Read the data for the first atom *! + !**********************************************************************************! ! ! Column 3: Read the atomic type name and the Hubbard manifold (e.g. Fe-3d) CALL get_field(2, field_str, input_line) @@ -2756,9 +2756,9 @@ CONTAINS ENDIF ENDIF ! - !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - ! Read the data for the second atom ! - !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !**********************************************************************************! + !* Read the data for the second atom *! + !**********************************************************************************! ! ! Column 3: Read the atomic type name and the Hubbard manifold (e.g. O-2p) CALL get_field(3, field_str, input_line) diff --git a/PHonon/PH/addusddens.f90 b/PHonon/PH/addusddens.f90 index fa3233a1d..7911ba868 100644 --- a/PHonon/PH/addusddens.f90 +++ b/PHonon/PH/addusddens.f90 @@ -19,7 +19,7 @@ subroutine addusddens (drhoscf, dbecsum, mode0, npe, iflag) !! from solve_* (iflag=0) drhoscf and dbecsum contain the contribution !! of the solution of the linear system and the terms due to alphasum !! and becsum are not added. In this case the change of the charge - !! calculated by drho (called \Delta \rho in [1]) is read from file + !! calculated by drho (called \(\Delta \rho\) in [1]) is read from file !! and added. The contribution of the change of !! the Fermi energy is not calculated here but added later by ef_shift. !! [1] PRB 64, 235118 (2001). diff --git a/PHonon/PH/phq_readin.f90 b/PHonon/PH/phq_readin.f90 index 1bd604738..462467087 100644 --- a/PHonon/PH/phq_readin.f90 +++ b/PHonon/PH/phq_readin.f90 @@ -939,7 +939,7 @@ SUBROUTINE phq_readin() ! ! end of reading, close unit qestdin, remove temporary input file if existing ! FIXME: closing input file here breaks alpha2F.x that reads what follows - !!! IF (meta_ionode) ios = close_input_file () + ! IF (meta_ionode) ios = close_input_file () IF (epsil.AND.(lgauss .OR. ltetra)) & CALL errore ('phq_readin', 'no elec. field with metals', 1) diff --git a/PW/src/ldaU.f90 b/PW/src/ldaU.f90 index 77a27692c..d870ed65e 100644 --- a/PW/src/ldaU.f90 +++ b/PW/src/ldaU.f90 @@ -8,8 +8,7 @@ !-------------------------------------------------------------------------- MODULE ldaU !-------------------------------------------------------------------------- - ! - ! The quantities needed in DFT+U and extended DFT+U calculations. + !! The quantities needed in DFT+U and extended DFT+U calculations. ! USE kinds, ONLY : DP USE upf_params, ONLY : lqmax @@ -22,11 +21,11 @@ MODULE ldaU SAVE ! COMPLEX(DP), ALLOCATABLE :: wfcU(:,:) + !! atomic wfcs with U term #if defined(__CUDA) ! while waiting for a better implementation attributes(PINNED) :: wfcU #endif - !! atomic wfcs with U term COMPLEX(DP), ALLOCATABLE :: d_spin_ldau(:,:,:) !! the rotations in spin space for all symmetries REAL(DP) :: eth @@ -134,9 +133,9 @@ MODULE ldaU REAL(DP), ALLOCATABLE :: q_ps(:,:,:) !! (matrix elements on AE and PS atomic wfcs) !! - !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - !!!!!!!!!!!!!!!!!!!!! Hubbard V part !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !**************************************************** + ! Hubbard V part ! + !**************************************************** ! ! Inter atomic interaction should be cut off at some distance ! that is the reason of having so many unitcell information.