How to create a new ypp interface - Revision history

ElenaCannuccia at 07:29, 18 June 2021

2021-06-18T07:29:57Z

← Older revision		Revision as of 07:29, 18 June 2021
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	Edit the file src/driver/options_ypp.c		Edit the file src/driver/options_ypp.c

	#if defined ~~_YPP_DF~~		#if defined _DF
	i_opt=i_opt+1;		i_opt=i_opt+1;
	options[*i_opt].short_desc="Write_here_a_short_description_of_the_flag";		options[*i_opt].short_desc="Write_here_a_short_description_of_the_flag";

ElenaCannuccia at 21:41, 7 May 2021

2021-05-07T21:41:33Z

← Older revision		Revision as of 21:41, 7 May 2021
Line 2:		Line 2:

	0) Adding an option in ypp.in input file:		0) Adding an option in ypp.in input file:
	Edit the file src/driver/options_ypp.c		Edit the file src/driver/options_ypp.c

	#if defined _YPP_DF		#if defined _YPP_DF
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	options[*i_opt].section="Choose_your_section";		options[*i_opt].section="Choose_your_section";
	#endif		#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.

ElenaCannuccia at 21:40, 7 May 2021

2021-05-07T21:40:59Z

← Older revision		Revision as of 21:40, 7 May 2021
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	options[*i_opt].yambo_string="short_name_of_your_new_flag";		options[*i_opt].yambo_string="short_name_of_your_new_flag";
	options[*i_opt].section="Choose_your_section";		options[*i_opt].section="Choose_your_section";
	#endif		#endif

ElenaCannuccia at 21:39, 7 May 2021

2021-05-07T21:39:51Z

← Older revision		Revision as of 21:39, 7 May 2021
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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 _YPP_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.

ElenaCannuccia at 21:34, 7 May 2021

2021-05-07T21:34:37Z

← Older revision		Revision as of 21:34, 7 May 2021
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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".

ElenaCannuccia: Created page with "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..."

2021-05-07T21:32:21Z

Created page with "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..."

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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

Finally "git add defects".

YPPDF_LIBS = $(YPP_LIBS) defects
YPPDF_LIBS_LD = $(YPP_LIBS_LD) defects