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Misspells + removal of unused routine 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11548 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2015-05-20 16:56:36 +00:00
parent f9a5a1151e
commit 0a72e3ca4a
10 changed files with 16 additions and 72 deletions
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2
CPV/src/cplib.f90
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@ -1057,7 +1057,7 @@ end subroutine nlfh_x
subroutine nlinit
!-----------------------------------------------------------------------
!
! this routine allocates and initalizes arrays beta, qq, qgb,
! this routine allocates and initializes arrays beta, qq, qgb,
! rhocb, and derivatives w.r.t. cell parameters dbeta
!
! beta(ig,l,is) = 4pi/sqrt(omega) y^r(l,q^)

2
Modules/bfgs_module.f90
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@ -551,7 +551,7 @@ CONTAINS
!------------------------------------------------------------------------
SUBROUTINE reset_bfgs( n )
!------------------------------------------------------------------------
! ... inv_hess in re-initalized to the initial guess
! ... inv_hess in re-initialized to the initial guess
! ... defined as the inverse metric
!
INTEGER, INTENT(IN) :: n

6
Modules/fft_custom.f90
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@ -44,7 +44,7 @@ MODULE fft_custom
INTEGER, DIMENSION(:), POINTER :: ig1t,ig2t,ig3t
INTEGER :: nlgt
INTEGER :: npwt,npwxt
LOGICAL :: initalized = .FALSE.
LOGICAL :: initialized = .FALSE.
END TYPE fft_cus
@ -426,13 +426,13 @@ CONTAINS
TYPE(fft_cus) :: fc
IF(.NOT. fc%initalized) RETURN
IF(.NOT. fc%initialized) RETURN
DEALLOCATE(fc%nlt,fc%nltm)
CALL fft_dlay_deallocate(fc%dfftt)
DEALLOCATE(fc%ig_l2gt,fc%ggt,fc%gt)
DEALLOCATE(fc%ig1t,fc%ig2t,fc%ig3t)
fc%initalized=.FALSE.
fc%initialized=.FALSE.
RETURN

2
NEB/src/compute_scf.f90
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@ -74,7 +74,7 @@ SUBROUTINE compute_scf( fii, lii, stat )
!
IF ( nimage > 1 ) THEN
!
! ... vectors pes and grad_pes are initalized to zero for all images on
! ... vectors pes and grad_pes are initialized to zero for all images on
! ... all nodes: this is needed for the final mp_sum()
!
IF ( my_image_id == root_image ) THEN

4
PW/src/allocate_fft_custom.f90
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@ -23,7 +23,7 @@ SUBROUTINE allocate_fft_custom(fc)
INTEGER :: ng,n1t,n2t,n3t
IF(fc%initalized) RETURN
IF(fc%initialized) RETURN
!
fc%gcutmt = fc%dual_t*fc%ecutt / tpiba2
!
@ -31,7 +31,7 @@ SUBROUTINE allocate_fft_custom(fc)
!
CALL data_structure_custom(fc, gamma_only)
!
fc%initalized = .true.
fc%initialized = .true.
!
CALL ggent(fc)

60
PW/src/exx.f90
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@ -117,62 +117,6 @@ MODULE exx
CONTAINS
#define _CX(A) CMPLX(A,0._dp,kind=DP)
#define _CY(A) CMPLX(0._dp,-A,kind=DP)
!------------------------------------------------------------------------
SUBROUTINE exx_grid_convert( psi, npw, fft, psi_t, sign, igkt )
!------------------------------------------------------------------------
!
! This routine reorders the gvectors of the wavefunction psi and
! puts the result in psi_t. This reordering is needed when going
! between two different fft grids.
!
! sign > 0 goes from the smooth grid to the grid defined in fft
! sign < 0 goes from the grid defined in fft to the smooth grid
!
USE mp_bands, ONLY : me_bgrp, nproc_bgrp, intra_bgrp_comm
USE fft_custom, ONLY : reorderwfp_col
USE gvect, ONLY : ig_l2g
IMPLICIT NONE
INTEGER, INTENT(IN) :: npw
COMPLEX(kind=DP), INTENT(IN) :: psi(npw)
COMPLEX(kind=DP), INTENT(INOUT) :: psi_t(:)
INTEGER, OPTIONAL, INTENT(INOUT) :: igkt(:)
INTEGER, INTENT(IN) :: sign
TYPE(fft_cus), INTENT(IN) :: fft
INTEGER :: ig
CALL start_clock('exx_grid_convert')
IF(sign > 0 .AND. PRESENT(igkt) ) THEN
DO ig=1, fft%ngmt
igkt(ig)=ig
ENDDO
ENDIF
IF( fft%dual_t==4.d0) THEN
psi_t(1:fft%npwt)=psi(1:fft%npwt)
ELSE
IF (sign > 0 ) THEN
CALL reorderwfp_col ( 1, npw, fft%npwt, psi, psi_t, npw, fft%npwt,&
& ig_l2g, fft%ig_l2gt, fft%ngmt_g, me_bgrp, nproc_bgrp,&
& intra_bgrp_comm )
ELSE
CALL reorderwfp_col ( 1, fft%npwt, npw, psi, psi_t, fft%npwt, npw,&
& fft%ig_l2gt, ig_l2g, fft%ngmt_g, me_bgrp, nproc_bgrp,&
& intra_bgrp_comm )
ENDIF
ENDIF
CALL stop_clock('exx_grid_convert')
RETURN
END SUBROUTINE exx_grid_convert
!------------------------------------------------------------------------
!
!------------------------------------------------------------------------
SUBROUTINE exx_fft_create ()
@ -185,7 +129,7 @@ MODULE exx
IMPLICIT NONE
! Initalise the g2r grid that allows us to put the wavefunction
! Initialise the g2r grid that allows us to put the wavefunction
! onto the new (smaller) grid for rho.
exx_fft_g2r%ecutt=ecutwfc
@ -205,7 +149,7 @@ MODULE exx
ENDIF
! Initalise the r2g grid that we then use when applying the Fock
! Initialise the r2g grid that we then use when applying the Fock
! operator in our new restricted space.
exx_fft_r2g%ecutt=MAX(ecutfock,(sqrt(ecutwfc)+qnorm)**2)/exx_dual
exx_fft_r2g%dual_t=exx_dual

2
PW/src/realus.f90
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@ -33,7 +33,7 @@ MODULE realus
! if true perform calculations in real spave
INTEGER :: initialisation_level
! init_realspace_vars sets this to 3; qpointlist adds 5; betapointlist adds 7
! so the value should be 15 if the real space routine is initalised properly
! so the value should be 15 if the real space routine is initialised properly
INTEGER, ALLOCATABLE :: &
igk_k(:,:),& ! The g<->k correspondance for each k point

4
TDDFPT/src/lr_charg_resp.f90
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@ -127,7 +127,7 @@ CONTAINS
!---------------------------------------------------------------------
SUBROUTINE lr_project_init()
!-----------------------------------------------------------------------
! Handles the inital calculation of the oscilator strengths for
! Handles the initial calculation of the oscilator strengths for
! projection analysis and writes them to stdout.
!
USE kinds, ONLY : DP
@ -559,7 +559,7 @@ CONTAINS
!ultrasoft part
!
IF (okvan) THEN
!initalization
!initialization
scal = 0.0d0
!
!Calculation of qq<evc0|beta><beta|evc1>

2
TDDFPT/src/lr_exx_kernel.f90
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@ -40,7 +40,7 @@ MODULE lr_exx_kernel
USE wavefunctions_module, ONLY : psic
USE cell_base, ONLY : omega
USE exx, ONLY : exxalfa, g2_convolution,&
& exx_fft_g2r, exx_fft_r2g, exx_grid_convert
& exx_fft_g2r, exx_fft_r2g
REAL(kind=dp), PUBLIC, ALLOCATABLE :: revc_int(:,:)

4
TDDFPT/src/lr_readin.f90
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@ -363,7 +363,7 @@ SUBROUTINE lr_readin
CALL mp_bcast(auto_rs, ionode_id, world_comm)
#endif
!
! Required for restart runs as this never gets initalized.
! Required for restart runs as this never gets initialized.
!
current_k = 1
!
@ -615,7 +615,7 @@ CONTAINS
!
ENDIF
!
! Check that either we have the same numebr of procs as the inital PWscf run
! Check that either we have the same number of procs as the initial PWscf run
! OR that the wavefunctions were gathered into one file at the end of
! the PWscf run.
!