Commit 45a2b1a0 authored by mahe's avatar mahe
Browse files

first attempt debug code, fixed some typo

parent 458282b8
...@@ -183,7 +183,7 @@ MODULE fourier_interpolation ...@@ -183,7 +183,7 @@ MODULE fourier_interpolation
USE kinds, ONLY : DP USE kinds, ONLY : DP
USE fft_scalar, ONLY : cfft3d USE fft_scalar, ONLY : cfft3d
USE mp_bands, ONLY : intra_bgrp_comm, me_bgrp USE mp_bands, ONLY : intra_bgrp_comm, me_bgrp
USE mp, ONLY : mp_bcast USE mp, ONLY : mp_bcast, mp_sum
! !
! I/O ! I/O
! !
......
...@@ -27,6 +27,7 @@ MODULE function3d ...@@ -27,6 +27,7 @@ MODULE function3d
USE control_flags, ONLY : gamma_only USE control_flags, ONLY : gamma_only
USE mp_bands, ONLY : me_bgrp USE mp_bands, ONLY : me_bgrp
USE base64_module USE base64_module
USE fourier_interpolation
! !
IMPLICIT NONE IMPLICIT NONE
! !
...@@ -54,7 +55,7 @@ MODULE function3d ...@@ -54,7 +55,7 @@ MODULE function3d
nmaps = 1 nmaps = 1
ENDIF ENDIF
ALLOCATE( nl(ng,nmaps) ) ALLOCATE( nl(ng,nmaps) )
CALL get_G2R_mapping (nx, ny, nz, ng, ngx, nl, nmaps) CALL get_G2R_mapping (nx, ny, nz, ng, ngx, nmaps, nl)
ALLOCATE( funct3d_r_complex(nx*ny*nz) ) ALLOCATE( funct3d_r_complex(nx*ny*nz) )
CALL single_invfft_toArbitraryRGrid (funct3d_r_complex, nx, ny, nz, ng, ngx, ndim, nl, funct3d_g) CALL single_invfft_toArbitraryRGrid (funct3d_r_complex, nx, ny, nz, ng, ngx, ndim, nl, funct3d_g)
DEALLOCATE( nl ) DEALLOCATE( nl )
...@@ -136,6 +137,7 @@ MODULE function3d ...@@ -136,6 +137,7 @@ MODULE function3d
USE control_flags, ONLY : gamma_only USE control_flags, ONLY : gamma_only
USE mp_bands, ONLY : me_bgrp USE mp_bands, ONLY : me_bgrp
USE base64_module USE base64_module
USE fourier_interpolation
! !
IMPLICIT NONE IMPLICIT NONE
! !
...@@ -266,8 +268,8 @@ MODULE function3d ...@@ -266,8 +268,8 @@ MODULE function3d
nmaps = 1 nmaps = 1
ENDIF ENDIF
ALLOCATE( nl(ng,nmaps) ) ALLOCATE( nl(ng,nmaps) )
CALL get_G2R_mapping (nx, ny, nz, ng, ngx, nl, nmaps) CALL get_G2R_mapping (nx, ny, nz, ng, ngx, nmaps, nl)
CALL single_fwfft_toArbitraryRGrid (funct3d_r_complex, nx, ny, nz, ng, ngx, ndim, nl, funct3d_g) CALL single_fwfft_fromArbitraryRGrid (funct3d_r_complex, nx, ny, nz, ng, ngx, ndim, nl, funct3d_g)
DEALLOCATE( nl ) DEALLOCATE( nl )
DEALLOCATE( funct3d_r_complex ) DEALLOCATE( funct3d_r_complex )
! !
......
!
! Copyright (C) 2015-2017 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
! Contributors to this file:
! Marco Govoni
!
!-----------------------------------------------------------------------
MODULE west_version
!-----------------------------------------------------------------------
!
IMPLICIT NONE
!
SAVE
!
CHARACTER (LEN=6) :: west_version_number = '3.1.0'
CHARACTER (LEN=12) :: west_svn_revision = 'unknown'
!
END MODULE
...@@ -20,6 +20,9 @@ PROGRAM wstat ...@@ -20,6 +20,9 @@ PROGRAM wstat
USE mp_global, ONLY : mp_startup, mp_global_end USE mp_global, ONLY : mp_startup, mp_global_end
USE west_environment, ONLY : west_environment_start, west_environment_end USE west_environment, ONLY : west_environment_start, west_environment_end
USE mp, ONLY : mp_sum,mp_barrier USE mp, ONLY : mp_sum,mp_barrier
USE wavefunctions_module, ONLY : evc
USE function3d, ONLY : write_function3d
USE pwcom, ONLY : npw,npwx
! !
IMPLICIT NONE IMPLICIT NONE
! !
...@@ -41,6 +44,10 @@ PROGRAM wstat ...@@ -41,6 +44,10 @@ PROGRAM wstat
! !
CALL wstat_setup ( ) CALL wstat_setup ( )
! !
CALL write_function3d( 'wfc.f3d', 30, 30, 30, npw, npwx, evc(1, :))
!
RETURN
!
CALL davidson_diago ( ) CALL davidson_diago ( )
! !
CALL exx_ungo ( ) CALL exx_ungo ( )
......
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