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EPW: support for cartesian coordinates in fine grid files

This commit is contained in:
noemas 2019-09-19 14:51:59 +02:00
parent a2b77998da
commit ea3e6b4db8
1 changed files with 49 additions and 19 deletions
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68
EPW/src/grid.f90
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@ -70,14 +70,20 @@
!! weights k-points !! weights k-points
REAL(KIND = DP), ALLOCATABLE :: wkf_tmp(:) REAL(KIND = DP), ALLOCATABLE :: wkf_tmp(:)
!! Temporary weights !! Temporary weights
CHARACTER(LEN = 10) :: coordinate_type
!! filkf coordinate type (crystal or cartesian)
LOGICAL, EXTERNAL :: imatches
! !
IF (mpime == ionode_id) THEN IF (mpime == ionode_id) THEN
IF (filkf /= '') THEN ! load from file (crystal coordinates) IF (filkf /= '') THEN ! load from file
! !
WRITE(stdout, *) ' Using k-mesh file: ', TRIM(filkf) WRITE(stdout, *) ' Using k-mesh file: ', TRIM(filkf)
OPEN(UNIT = iunkf, FILE = filkf, STATUS = 'old', FORM = 'formatted', IOSTAT = ios) OPEN(UNIT = iunkf, FILE = filkf, STATUS = 'old', FORM = 'formatted', IOSTAT = ios)
IF (ios /= 0) CALL errore('loadkmesh_para', 'opening file ' // filkf, ABS(ios)) IF (ios /= 0) CALL errore('loadkmesh_para', 'opening file ' // filkf, ABS(ios))
READ(iunkf, *) nkqtotf READ(iunkf, FMT='(I, A)') nkqtotf, coordinate_type
IF ( TRIM(coordinate_type) .EQ. ' ') coordinate_type = 'crystal'
IF (.NOT.imatches("crystal", coordinate_type) .AND. .NOT.imatches("cartesian", coordinate_type)) &
CALL errore('loadkmesh_para', 'ERROR: Specify either crystal or cartesian coordinates in the filkf file', 1)
! !
ALLOCATE(xkf_(3, 2 * nkqtotf), STAT = ierr) ALLOCATE(xkf_(3, 2 * nkqtotf), STAT = ierr)
IF (ierr /= 0) CALL errore('loadkmesh_para', 'Error allocating xkf_', 1) IF (ierr /= 0) CALL errore('loadkmesh_para', 'Error allocating xkf_', 1)
@ -94,15 +100,14 @@
! SP: This is so we can input a weight of 1 to random file ! SP: This is so we can input a weight of 1 to random file
! This way you can feed the same file for the k and q grid ! This way you can feed the same file for the k and q grid
wkf_(ikk) = wkf_(ikk) * 2.d0 wkf_(ikk) = wkf_(ikk) * 2.d0
!
! bring the k point to crystal coordinates
! CALL cryst_to_cart( 1, xkf_ (:,ikk), at, -1)
!
xkf_(:, ikq) = xkf_(:, ikk) xkf_(:, ikq) = xkf_(:, ikk)
wkf_(ikq) = 0.d0 wkf_(ikq) = 0.d0
! !
ENDDO ENDDO
CLOSE(iunkf) CLOSE(iunkf)
IF (imatches("cartesian", coordinate_type)) THEN
CALL cryst_to_cart(nkqtotf, xkf_, at, -1)
ENDIF
! !
! redefine nkqtotf to include the k+q points ! redefine nkqtotf to include the k+q points
! !
@ -374,16 +379,23 @@
!! coordinates k-points !! coordinates k-points
REAL(KIND = DP), ALLOCATABLE :: wkf_tmp(:) REAL(KIND = DP), ALLOCATABLE :: wkf_tmp(:)
!! weights k-points !! weights k-points
CHARACTER(LEN = 10) :: coordinate_type
!! filkf coordinate type (crystal or cartesian)
LOGICAL, EXTERNAL :: imatches
! !
IF (mpime == ionode_id) THEN IF (mpime == ionode_id) THEN
IF (filkf /= '') THEN ! load from file (crystal coordinates) IF (filkf /= '') THEN ! load from file
! !
! Each pool gets its own copy from the action=read statement ! Each pool gets its own copy from the action=read statement
! !
WRITE(stdout, *) ' Using k-mesh file: ', TRIM(filkf) WRITE(stdout, *) ' Using k-mesh file: ', TRIM(filkf)
OPEN(UNIT = iunkf, FILE = filkf, STATUS = 'old', FORM = 'formatted', IOSTAT = ios) OPEN(UNIT = iunkf, FILE = filkf, STATUS = 'old', FORM = 'formatted', IOSTAT = ios)
IF (ios /= 0) CALL errore('loadkmesh_serial', 'opening file ' // filkf, ABS(ios)) IF (ios /= 0) CALL errore('loadkmesh_serial', 'opening file ' // filkf, ABS(ios))
READ(iunkf, *) nkqtotf READ(iunkf, FMT='(I, A)') nkqtotf, coordinate_type
IF ( TRIM(coordinate_type) .EQ. ' ') coordinate_type = 'crystal'
IF (.NOT.imatches("crystal", coordinate_type) .AND. .NOT.imatches("cartesian", coordinate_type)) &
CALL errore('loadkmesh_serial', 'ERROR: Specify either crystal or cartesian coordinates in the filkf file', 1)
!
ALLOCATE(xkf(3, 2 * nkqtotf), STAT = ierr) ALLOCATE(xkf(3, 2 * nkqtotf), STAT = ierr)
IF (ierr /= 0) CALL errore('loadkmesh_serial', 'Error allocating xkf', 1) IF (ierr /= 0) CALL errore('loadkmesh_serial', 'Error allocating xkf', 1)
ALLOCATE(wkf(2 * nkqtotf), STAT = ierr) ALLOCATE(wkf(2 * nkqtotf), STAT = ierr)
@ -398,15 +410,14 @@
! SP: This is so we can input a weight of 1 to random file ! SP: This is so we can input a weight of 1 to random file
! This way you can feed the same file for the k and q grid ! This way you can feed the same file for the k and q grid
wkf(ikk) = wkf(ikk) * 2.d0 wkf(ikk) = wkf(ikk) * 2.d0
!
! bring the k point to crystal coordinates
! CALL cryst_to_cart( 1, xkf_ (:,ikk), at, -1)
!
xkf(:, ikq) = xkf(:, ikk) xkf(:, ikq) = xkf(:, ikk)
wkf(ikq) = 0.d0 wkf(ikq) = 0.d0
! !
ENDDO ENDDO
CLOSE(iunkf) CLOSE(iunkf)
IF (imatches("cartesian", coordinate_type)) THEN
CALL cryst_to_cart(nkqtotf, xkf, at, -1)
ENDIF
! !
! redefine nkqtotf to include the k+q points ! redefine nkqtotf to include the k+q points
! !
@ -906,15 +917,21 @@
!! Temporary q-point !! Temporary q-point
REAL(KIND = DP), ALLOCATABLE :: wqf_(:) REAL(KIND = DP), ALLOCATABLE :: wqf_(:)
!! Temporary weight of q-point !! Temporary weight of q-point
CHARACTER(LEN = 10) :: coordinate_type
!! filqf coordinate type (crystal or cartesian)
LOGICAL, EXTERNAL :: imatches
! !
IF (mpime == ionode_id) THEN IF (mpime == ionode_id) THEN
IF (filqf /= '') THEN ! load from file (crystal coordinates) IF (filqf /= '') THEN ! load from file
! !
WRITE(stdout, *) ' Using q-mesh file: ', TRIM(filqf) WRITE(stdout, *) ' Using q-mesh file: ', TRIM(filqf)
IF (lscreen) WRITE(stdout, *) ' WARNING: if lscreen=.TRUE., q-mesh needs to be [-0.5:0.5] (crystal)' IF (lscreen) WRITE(stdout, *) ' WARNING: if lscreen=.TRUE., q-mesh needs to be [-0.5:0.5] (crystal)'
OPEN(UNIT = iunqf, FILE = filqf, STATUS = 'old', FORM = 'formatted', IOSTAT = ios) OPEN(UNIT = iunqf, FILE = filqf, STATUS = 'old', FORM = 'formatted', IOSTAT = ios)
IF (ios /= 0) CALL errore('loadkmesh_para', 'Opening file ' // filqf, ABS(ios)) IF (ios /= 0) CALL errore('loadkmesh_para', 'Opening file ' // filqf, ABS(ios))
READ(iunqf, *) nqtotf READ(iunqf, FMT='(I, A)') nqtotf, coordinate_type
IF ( TRIM(coordinate_type) .EQ. ' ') coordinate_type = 'crystal'
IF (.NOT.imatches("crystal", coordinate_type) .AND. .NOT.imatches("cartesian", coordinate_type)) &
CALL errore('loadqmesh_para', 'ERROR: Specify either crystal or cartesian coordinates in the filqf file', 1)
! !
ALLOCATE(xqf_(3, nqtotf), STAT = ierr) ALLOCATE(xqf_(3, nqtotf), STAT = ierr)
IF (ierr /= 0) CALL errore('loadqmesh_para', 'Error allocating xqf_', 1) IF (ierr /= 0) CALL errore('loadqmesh_para', 'Error allocating xqf_', 1)
@ -927,6 +944,9 @@
! !
ENDDO ENDDO
CLOSE(iunqf) CLOSE(iunqf)
IF (imatches("cartesian", coordinate_type)) THEN
CALL cryst_to_cart(nqtotf, xqf_, at, -1)
ENDIF
! !
ELSEIF ((nqf1 /= 0) .AND. (nqf2 /= 0) .AND. (nqf3 /= 0)) THEN ! generate grid ELSEIF ((nqf1 /= 0) .AND. (nqf2 /= 0) .AND. (nqf3 /= 0)) THEN ! generate grid
IF (mp_mesh_q) THEN IF (mp_mesh_q) THEN
@ -1104,9 +1124,12 @@
!! Status integer !! Status integer
INTEGER :: ierr INTEGER :: ierr
!! Error status !! Error status
CHARACTER(LEN = 10) :: coordinate_type
!! filqf coordinate type (crystal or cartesian)
LOGICAL, EXTERNAL :: imatches
! !
IF (mpime == ionode_id) THEN IF (mpime == ionode_id) THEN
IF (filqf /= '') THEN ! load from file (crystal coordinates) IF (filqf /= '') THEN ! load from file
! !
! Each pool gets its own copy from the action=read statement ! Each pool gets its own copy from the action=read statement
! !
@ -1114,18 +1137,25 @@
IF (lscreen) WRITE(stdout, *) ' WARNING: if lscreen=.TRUE., q-mesh needs to be [-0.5:0.5] (crystal)' IF (lscreen) WRITE(stdout, *) ' WARNING: if lscreen=.TRUE., q-mesh needs to be [-0.5:0.5] (crystal)'
OPEN(UNIT = iunqf, FILE = filqf, STATUS = 'old', FORM = 'formatted', IOSTAT = ios) OPEN(UNIT = iunqf, FILE = filqf, STATUS = 'old', FORM = 'formatted', IOSTAT = ios)
IF (ios /= 0) CALL errore('loadqmesh_serial', 'opening file ' // filqf, ABS(ios)) IF (ios /= 0) CALL errore('loadqmesh_serial', 'opening file ' // filqf, ABS(ios))
READ(iunqf, *) nqtotf READ(iunqf, FMT='(I, A)') nqtotf, coordinate_type
IF ( TRIM(coordinate_type) .EQ. ' ') coordinate_type = 'crystal'
IF (.NOT.imatches("crystal", coordinate_type) .AND. .NOT.imatches("cartesian", coordinate_type)) &
CALL errore('loadqmesh_serial', 'ERROR: Specify either crystal or cartesian coordinates in the filqf file', 1)
!
ALLOCATE(xqf(3, nqtotf), STAT = ierr) ALLOCATE(xqf(3, nqtotf), STAT = ierr)
IF (ierr /= 0) CALL errore('loadqmesh_serial', 'Error allocating xqf', 1) IF (ierr /= 0) CALL errore('loadqmesh_serial', 'Error allocating xqf', 1)
ALLOCATE(wqf(nqtotf), STAT = ierr) ALLOCATE(wqf(nqtotf), STAT = ierr)
IF (ierr /= 0) CALL errore('loadqmesh_serial', 'Error allocating wqf', 1) IF (ierr /= 0) CALL errore('loadqmesh_serial', 'Error allocating wqf', 1)
!
DO iq = 1, nqtotf DO iq = 1, nqtotf
!
READ (iunqf, *) xqf(:, iq), wqf(iq) READ (iunqf, *) xqf(:, iq), wqf(iq)
!
ENDDO ENDDO
CLOSE(iunqf) CLOSE(iunqf)
! IF (imatches("cartesian", coordinate_type)) THEN
! bring xqf in crystal coordinates CALL cryst_to_cart(nqtotf, xqf, at, -1)
! CALL cryst_to_cart(nqtotf, xqf, at, -1) ENDIF
! !
ELSEIF ((nqf1 /= 0) .AND. (nqf2 /= 0) .AND. (nqf3 /= 0)) THEN ! generate grid ELSEIF ((nqf1 /= 0) .AND. (nqf2 /= 0) .AND. (nqf3 /= 0)) THEN ! generate grid
IF (mp_mesh_q) THEN IF (mp_mesh_q) THEN