How to create a new ypp interface: Difference between revisions
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The choice for “section” and the “short_opt” comes from an analysis of the outcome of “ypp_df -h” | |||
0) Adding an option in ypp.in input file: | |||
Edit the file src/driver/options_ypp.c | |||
#if defined _DF | |||
*i_opt=*i_opt+1; | |||
options[*i_opt].short_desc="Write_here_a_short_description_of_the_flag"; | |||
options[*i_opt].long_opt= "short_name_of_your_new_flag"; | |||
options[*i_opt].short_opt='d'; | |||
options[*i_opt].bin="associated_executable"; % for example ypp_df | |||
options[*i_opt].yambo_string="short_name_of_your_new_flag"; | |||
options[*i_opt].section="Choose_your_section"; | |||
#endif | |||
Imagine you want to create a new ypp interface, you will want to make some variables to appear in your new input file. | Imagine you want to create a new ypp interface, you will want to make some variables to appear in your new input file. | ||
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objs = $(DF_objects) | objs = $(DF_objects) | ||
and then DEFECTS_driver.F | and then DEFECTS_driver.F: | ||
subroutine DEFECTS_driver(en,k) | |||
! | |||
use R_lattice, ONLY:bz_samp | |||
use electrons, ONLY:levels | |||
! | |||
#include<memory.h> | |||
! | |||
type(levels) :: en | |||
type(bz_samp) :: k | |||
end subroutine | |||
Finally "git add defects". | Finally "git add defects". | ||
Latest revision as of 07:29, 18 June 2021
The choice for “section” and the “short_opt” comes from an analysis of the outcome of “ypp_df -h”
0) Adding an option in ypp.in input file: Edit the file src/driver/options_ypp.c
#if defined _DF *i_opt=*i_opt+1; options[*i_opt].short_desc="Write_here_a_short_description_of_the_flag"; options[*i_opt].long_opt= "short_name_of_your_new_flag"; options[*i_opt].short_opt='d'; options[*i_opt].bin="associated_executable"; % for example ypp_df options[*i_opt].yambo_string="short_name_of_your_new_flag"; options[*i_opt].section="Choose_your_section"; #endif
Imagine you want to create a new ypp interface, you will want to make some variables to appear in your new input file.
1) Edit the file ypp/modules/mod_YPP.F
logical :: l_defects character(lchlen) :: superc_path
2) Initialize the non logical variable in ypp/modules/YPP_SET_defaults.F
#if defined _YPP_DF ! superc_path='none' ! #endif
3) Edit ypp/interface/INIT_load_ypp.F in order to instruct the code to switch on the flag in the ypp.in input file
#if defined _YPP_DF use YPPm, ONLY:superc_path #endif
#if defined _YPP_DF call it(defs,'SupercPATH', 'Path to the supercell with defect',superc_path) #endif
4) Edit ypp/interface/INIT_ypp.F
#if defined _YPP_DF
l_defects = trim(rstr_piece(i1)) == 'dsuperc'
#endif
Notice that ‘dsuperc’ has been introduced in options_ypp.c. So if the code “sees” this flag it associates .true. to the logical l_defects.
#if defined _YPP_DF if (l_defects) call initactivate(1,'dsuperc') #endif
#if defined _YPP_DF
l_defects=runlevel_is_on('dsuperc')
#endif
#if defined _YPP_DF if(l_defects) call initactivate(1,"SupercPATH") #endif
5) Create directory ypp/defects/ and the file .objects:
#if defined _YPP_DF
DF_objects = DEFECTS_driver.o
#endif
objs = $(DF_objects)
and then DEFECTS_driver.F:
subroutine DEFECTS_driver(en,k) ! use R_lattice, ONLY:bz_samp use electrons, ONLY:levels ! #include<memory.h> ! type(levels) :: en type(bz_samp) :: k end subroutine
Finally "git add defects".
YPPDF_LIBS = $(YPP_LIBS) defects YPPDF_LIBS_LD = $(YPP_LIBS_LD) defects