TABLE OF CONTENTS
ABINIT/m_abi_etsf [ Modules ]
NAME
m_abi_etsf
FUNCTION
COPYRIGHT
Copyright (C) 2006-2024 ABINIT group (DCA,YP,MJV,MG) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt .
TODO
Remove this module. At present it's used only in m_iowf.F90
SOURCE
18 #if defined HAVE_CONFIG_H 19 #include "config.h" 20 #endif 21 22 #include "abi_common.h" 23 24 module m_abi_etsf 25 26 use defs_basis 27 use defs_wvltypes 28 use m_abicore 29 use m_dtset 30 use m_xmpi 31 use m_errors 32 use m_atomdata 33 use m_nctk 34 use, intrinsic :: iso_c_binding 35 36 use m_fstrings, only : endswith 37 use defs_datatypes, only : pseudopotential_type 38 39 implicit none 40 41 private 42 43 public :: abi_etsf_init 44 45 CONTAINS !===========================================================
m_abi_etsf/abi_etsf_init [ Functions ]
[ Top ] [ m_abi_etsf ] [ Functions ]
NAME
abi_etsf_init
FUNCTION
Create a NetCDF file following the ETSF file format specifications. It declares the dimensions and set-up the different variables, according to the itype argument.
INPUTS
dtset <type(dataset_type)>=all input variables for this dataset filapp = character string giving the root to form the name of the GEO file itype = an integer to define what to put in the output file. This can be one of the following values (maybe a sum latter): 1 for a density file, 2 for a wavefunction file, 4 for a KSS file, 8 for the exchange potential, 16 for the correlation potential. kdep= .true. if the data for the array sizes are dependant on k points. lmn_size=Number of (l,m,n) elements for the PAW basis set. psps <type(pseudopotential_type)>=variables related to pseudopotentials wfs <type(wvl_projector_type)>=wavefunctions information for wavelets.
OUTPUT
Data written in file whose name is filapp//'-etsf.nc'
SOURCE
79 subroutine abi_etsf_init(dtset,filapp,itype,kdep,lmn_size,psps,wfs) 80 81 implicit none 82 83 !Arguments ------------------------------------ 84 !scalars 85 integer,intent(in) :: itype 86 logical,intent(in) :: kdep 87 character(len=fnlen),intent(in) :: filapp 88 type(dataset_type),intent(in) :: dtset 89 type(pseudopotential_type),intent(in) :: psps 90 type(wvl_wf_type),optional,intent(in) :: wfs 91 !arrays 92 integer,intent(in) :: lmn_size(psps%npsp) 93 94 !Local variables------------------------------- 95 96 ! ************************************************************************* 97 98 ABI_UNUSED(dtset%ntypat) 99 ABI_UNUSED(filapp) 100 ABI_UNUSED(itype) 101 ABI_UNUSED(kdep) 102 ABI_UNUSED(lmn_size) 103 if(.false. .and. present(wfs))write(std_out,*)' OK' 104 105 end subroutine abi_etsf_init
m_abi_etsf/ini_wf_etsf [ Functions ]
[ Top ] [ m_abi_etsf ] [ Functions ]
NAME
ini_wf_etsf
FUNCTION
Do initialization of additional dimensions and variables in wavefunction files in ETSF format.
INPUTS
usewvl=1 if wavelets are used, 0 otherwise lmn_size=Number of (l,m,n) elements for the PAW basis set. npsp=number of pseudopotentials. ntypat=number of types of atoms in cell. ncid=the unit of the open NetCDF file.
SIDE EFFECTS
New dimensions and variables are added to the initial NetCDF file.
SOURCE
129 subroutine ini_wf_etsf(ncid,usewvl,lmn_size,npsp,ntypat) 130 131 implicit none 132 133 !Arguments ------------------------------------ 134 !scalars 135 integer,intent(in) :: ncid,usewvl,npsp,ntypat 136 !arrays 137 integer,intent(in) :: lmn_size(npsp) 138 139 !Local variables------------------------------- 140 141 ! ************************************************************************* 142 143 !if ETSF_IO is undefined, do nothing 144 ABI_UNUSED(ncid) 145 ABI_UNUSED(ntypat) 146 ABI_UNUSED(lmn_size) 147 ABI_UNUSED(usewvl) 148 149 end subroutine ini_wf_etsf