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fermi_velocity.x and fermi_proj.x ignored outdir and prefix, that should be used to distinguish output files.

This commit is contained in:
Mitsuaki Kawamura 2023-10-21 00:26:08 +09:00
parent fabab07bd5
commit 06adcf8938
3 changed files with 18 additions and 10 deletions
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6
PP/examples/fermisurf_example/run_example
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@ -155,11 +155,11 @@ $ECHO " Compute B2pz-projected (Wfc6+Wfc10) fermi surfaces."
$ECHO ""
$FERMI_PROJ_COMMAND -in mgb2.proj.in > FS_b2pz.out
check_failure $?
$ECHO "mv proj.frmsf b2pz.frmsf"
mv proj.frmsf b2pz.frmsf
mv -v $TMP_DIR/mgb2_vfermi.frmsf $TMP_DIR/mgb2_proj.frmsf .
$ECHO
$ECHO " Use 'fermisurfer results/b2pz.frmsf' to plot the Fermi Surface"
$ECHO " Use 'fermisurfer results/mgb2_vfermi.frmsf' to plot the Fermi velocity on Fermi surfaces, and"
$ECHO " 'fermisurfer results/mgb2_proj.frmsf' to plot the B2pz character on Fermi surfaces"
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/mgb2.*

11
PP/src/fermi_proj.f90
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@ -194,6 +194,7 @@ PROGRAM fermi_proj
! {Number of target WFCs}
! {Index of WFC1} {Index of WFC2} {Index of WFC3} ...
!
USE io_files, ONLY : prefix, tmp_dir
USE mp_global, ONLY : mp_startup
USE environment, ONLY : environment_start, environment_end
USE kinds, ONLY : DP
@ -212,6 +213,7 @@ PROGRAM fermi_proj
INTEGER,ALLOCATABLE :: equiv(:,:,:)
REAL(DP),ALLOCATABLE :: eig(:,:,:,:,:), wfc(:,:,:,:,:), wt(:,:)
LOGICAL :: lbinary_data, needwf = .FALSE.
CHARACTER(LEN=256) :: outdir
!
CHARACTER(LEN=256), EXTERNAL :: trimcheck
!
@ -277,12 +279,15 @@ PROGRAM fermi_proj
!
IF (nspin == 2) THEN
CALL write_fermisurfer(eig(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 1), &
& wfc(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 1), "proj1.frmsf")
& wfc(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 1), &
& TRIM(tmp_dir) // TRIM(prefix) // "_proj1.frmsf")
CALL write_fermisurfer(eig(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 2), &
& wfc(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 2), "proj2.frmsf")
& wfc(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 2), &
& TRIM(tmp_dir) // TRIM(prefix) // "_proj2.frmsf")
ELSE
CALL write_fermisurfer(eig(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 1), &
& wfc(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 1), "proj.frmsf")
& wfc(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 1), &
& TRIM(tmp_dir) // TRIM(prefix) // "_proj.frmsf")
END IF
!
DEALLOCATE(eig, equiv, wfc, wt)

11
PP/src/fermi_velocity.f90
View File

@ -23,7 +23,7 @@ PROGRAM fermi_velocity
USE read_input, ONLY : read_input_file
USE command_line_options, ONLY : input_file_
USE kinds, ONLY : DP
USE wvfct, ONLY : nbnd, et
USE wvfct, ONLY : et
USE start_k, ONLY : nk1, nk2, nk3
USE cell_base, ONLY : at, alat
USE lsda_mod, ONLY : nspin
@ -135,12 +135,15 @@ PROGRAM fermi_velocity
!
IF (nspin == 2) THEN
CALL write_fermisurfer(eig(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 1), &
& vf(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 1), "vfermi1.frmsf")
& vf(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 1), &
& TRIM(tmp_dir) // TRIM(prefix) // "_vfermi1.frmsf")
CALL write_fermisurfer(eig(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 2), &
& vf(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 2), "vfermi2.frmsf")
& vf(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 2), &
& TRIM(tmp_dir) // TRIM(prefix) // "_vfermi2.frmsf")
ELSE
CALL write_fermisurfer(eig(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 1), &
& vf(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 1), "vfermi.frmsf")
& vf(b_low:b_high, 1:nk1, 1:nk2, 1:nk3, 1), &
& TRIM(tmp_dir) // TRIM(prefix) // "_vfermi.frmsf")
END IF
!
DEALLOCATE(vf, eig, equiv)