diff --git a/Doc/developer_man.pdf b/Doc/developer_man.pdf
index 6814edf1bbcc759f713aad198ba65dc1364999f9..34d8d6069a253ae26de8cdeff9f26c5317f3ad06 100644
Binary files a/Doc/developer_man.pdf and b/Doc/developer_man.pdf differ
diff --git a/Doc/developer_man.tex b/Doc/developer_man.tex
index bc91ada2155bcbf4f7fd4b08c3d4f89d8575ff95..71b4cbeb842c35caeef220d1329ebc82970c9258 100644
--- a/Doc/developer_man.tex
+++ b/Doc/developer_man.tex
@@ -1304,8 +1304,10 @@ for serious bugs.
Development can proceed in different ways:
\begin{enumerate}
-\item Via ``merge'' requests from a private repository
+\item Via ``merge'' requests from a private repository
+ ({\em recommended})
\item Via ``merge'' requests from a branch
+ ({\em not recommended})
\item Directly into the ``develop'' branch
\end{enumerate}
The first option is the recommended one. Register on GitLab and {\em save
@@ -1395,7 +1397,7 @@ they didn't know what they were doing):
\label{Sec:testfarm}
The \qe\, test-suite is used to ensure continuous integration and long-term numerical stability of the code.
-The test-suite is also used by different Buildbot test-farm to automatically test the code nightly after a commit to the SVN qe-forge repository has been detected.
+The test-suite is also used by different Buildbot test-farm to automatically test the code nightly after a commit to the repository has been detected.
The currently active test-farm machine can be accessed at
\texttt{test-farm.quantum-espresso.org} (points to a machine at CINECA:
diff --git a/Doc/release-notes b/Doc/release-notes
index 6404f30c10c930248253b49853feb1c3f83048d2..34eb40314d9667ec112fd1d1185a2c910c11f167 100644
--- a/Doc/release-notes
+++ b/Doc/release-notes
@@ -1,3 +1,6 @@
+Incompatible changes in development version:
+ * Module "wavefunctions_module" renamed "wavefunctions"
+
New in 6.3 version:
* New implementation, using a more robust algorithm for the Wigner-Size construction in EPW.
(Samuel Ponce and Carla Verdi)
diff --git a/PHonon/PH/matdyn.f90 b/PHonon/PH/matdyn.f90
index e09e21c2ed9fda8ca61d9fef2b8a9da272886ead..6d9c9f8030ba5b68c3bd989b383b9adf6413114d 100644
--- a/PHonon/PH/matdyn.f90
+++ b/PHonon/PH/matdyn.f90
@@ -165,7 +165,8 @@ PROGRAM matdyn
LOGICAL :: dos, has_zstar, q_in_cryst_coord, eigen_similarity
COMPLEX(DP), ALLOCATABLE :: dyn(:,:,:,:), dyn_blk(:,:,:,:), frc_ifc(:,:,:,:)
COMPLEX(DP), ALLOCATABLE :: z(:,:)
- REAL(DP), ALLOCATABLE:: tau(:,:), q(:,:), w2(:,:), freq(:,:), wq(:), dynq(:,:,:), DOSofE(:)
+ REAL(DP), ALLOCATABLE:: tau(:,:), q(:,:), w2(:,:), freq(:,:), wq(:), &
+ dynq(:,:,:), DOSofE(:)
INTEGER, ALLOCATABLE:: ityp(:), itau_blk(:)
REAL(DP) :: omega,alat, &! cell parameters and volume
at_blk(3,3), bg_blk(3,3), &! original cell
@@ -533,7 +534,7 @@ PROGRAM matdyn
ALLOCATE ( dyn(3,3,nat,nat), dyn_blk(3,3,nat_blk,nat_blk) )
ALLOCATE ( z(3*nat,3*nat), w2(3*nat,nq), f_of_q(3,3,nat,nat), &
- & dynq(3*nat,nq,nat), DosofE(nat) )
+ dynq(3*nat,nq,nat), DOSofE(nat) )
ALLOCATE ( tmp_w2(3*nat), abs_similarity(3*nat,3*nat), mask(3*nat) )
if(la2F.and.ionode) open(unit=300,file='dyna2F',status='unknown')
@@ -753,11 +754,6 @@ PROGRAM matdyn
END DO
END DO
!
- ! The factor 0.5 corrects for the factor 2 in dos_t,
- ! that accounts for the spin in the electron DOS.
- !
- !WRITE (2, '(F15.10,F15.2,F15.6,F20.5)') &
- ! E, E*RY_TO_CMM1, E*RY_TO_THZ, 0.5d0*DOSofE(1)
IF (ionode) WRITE (2, '(ES12.4,1000ES12.4)') E, SUM(DOSofE(1:nat)), DOSofE(1:nat)
END DO
IF (ionode) CLOSE(unit=2)
diff --git a/PP/Doc/INPUT_PP.def b/PP/Doc/INPUT_PP.def
index e2f48fc6326f7c77a8ec80126feeb1c285318a6b..05394528b8bbbe748607f79072f5effd90b17c1f 100644
--- a/PP/Doc/INPUT_PP.def
+++ b/PP/Doc/INPUT_PP.def
@@ -393,14 +393,13 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pp.x
0 = format suitable for gnuplot (1D)
- 1 = format suitable for contour.x (2D)
+ 1 = obsolete format no longer supported
2 = format suitable for plotrho (2D)
3 = format suitable for XCRYSDEN (2D or user-supplied 3D region)
- 4 = format suitable for gOpenMol (3D)
- (formatted: convert to unformatted *.plt)
+ 4 = obsolete format no longer supported
5 = format suitable for XCRYSDEN (3D, using entire FFT grid)
@@ -527,12 +526,12 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pp.x
are ignored, the entire FFT grid is written in the
XCRYSDEN format - works for any crystal axis (VERY FAST)
- - If @ref e1, @ref e2, @ref e3, @ref x0 are present, and @ref e1, @ref e2, @ref e3 are parallel
- to xyz and parallel to crystal axis, a subset of the
- FFT grid that approximately covers the parallelepiped
- defined by @ref e1, @ref e2, @ref e3, @ref x0, is written (presently only
- if @ref output_format = 4, i.e. gopenmol format) - works only
- if the crystal axis are parallel to xyz
+ - If @ref e1, @ref e2, @ref e3, @ref x0 are present,
+ and @ref e1, @ref e2, @ref e3 are parallel to xyz
+ and parallel to crystal axis, a subset of the FFT
+ grid that approximately covers the parallelepiped
+ defined by @ref e1, @ref e2, @ref e3, @ref x0, is
+ written - untested, might be obsolete
- Otherwise, the required 3D grid is generated from the
Fourier components (may be VERY slow)
diff --git a/PP/Doc/INPUT_PP.html b/PP/Doc/INPUT_PP.html
index ad64abcc8ef1c2478ccf675325b680cbfdbc831c..f5fdd8627fc0a443b9bc7f7468e519bcbc80f325 100644
--- a/PP/Doc/INPUT_PP.html
+++ b/PP/Doc/INPUT_PP.html
@@ -62,7 +62,7 @@
</blockquote>
<p><a href="#idm98">&PLOT</a></p>
<blockquote>
-<a href="#idm99">nfile</a> | <a href="#idm104">filepp</a> | <a href="#idm108">weight</a> | <a href="#idm113">iflag</a> | <a href="#idm115">output_format</a> | <a href="#idm117">fileout</a> | <a href="#idm120">interpolation</a> | <a href="#idm129">e1</a> | <a href="#idm131">x0</a> | <a href="#idm133">nx</a> | <a href="#idm138">e1</a> | <a href="#idm139">e2</a> | <a href="#idm143">x0</a> | <a href="#idm146">nx</a> | <a href="#idm147">ny</a> | <a href="#idm152">e1</a> | <a href="#idm153">e2</a> | <a href="#idm154">e3</a> | <a href="#idm159">x0</a> | <a href="#idm163">nx</a> | <a href="#idm164">ny</a> | <a href="#idm165">nz</a> | <a href="#idm183">radius</a> | <a href="#idm186">nx</a> | <a href="#idm187">ny</a>
+<a href="#idm99">nfile</a> | <a href="#idm104">filepp</a> | <a href="#idm108">weight</a> | <a href="#idm113">iflag</a> | <a href="#idm115">output_format</a> | <a href="#idm117">fileout</a> | <a href="#idm120">interpolation</a> | <a href="#idm129">e1</a> | <a href="#idm131">x0</a> | <a href="#idm133">nx</a> | <a href="#idm138">e1</a> | <a href="#idm139">e2</a> | <a href="#idm143">x0</a> | <a href="#idm146">nx</a> | <a href="#idm147">ny</a> | <a href="#idm152">e1</a> | <a href="#idm153">e2</a> | <a href="#idm154">e3</a> | <a href="#idm159">x0</a> | <a href="#idm163">nx</a> | <a href="#idm164">ny</a> | <a href="#idm165">nz</a> | <a href="#idm182">radius</a> | <a href="#idm185">nx</a> | <a href="#idm186">ny</a>
</blockquote>
</blockquote>
</blockquote>
@@ -612,14 +612,13 @@ weight(1)*rho(1) + weight(2)*rho(2) + weight(3)*rho(3) + ...
0 = format suitable for gnuplot (1D)
-1 = format suitable for contour.x (2D)
+1 = obsolete format no longer supported
2 = format suitable for plotrho (2D)
3 = format suitable for XCRYSDEN (2D or user-supplied 3D region)
-4 = format suitable for gOpenMol (3D)
- (formatted: convert to unformatted *.plt)
+4 = obsolete format no longer supported
5 = format suitable for XCRYSDEN (3D, using entire FFT grid)
@@ -807,12 +806,12 @@ rho(i,j,k) = rho( x0 + e1 * (i-1)/nx
are ignored, the entire FFT grid is written in the
XCRYSDEN format - works for any crystal axis (VERY FAST)
-- If <a href="#e1">e1</a>, <a href="#e2">e2</a>, <a href="#e3">e3</a>, <a href="#x0">x0</a> are present, and <a href="#e1">e1</a>, <a href="#e2">e2</a>, <a href="#e3">e3</a> are parallel
- to xyz and parallel to crystal axis, a subset of the
- FFT grid that approximately covers the parallelepiped
- defined by <a href="#e1">e1</a>, <a href="#e2">e2</a>, <a href="#e3">e3</a>, <a href="#x0">x0</a>, is written (presently only
- if <a href="#output_format">output_format</a> = 4, i.e. gopenmol format) - works only
- if the crystal axis are parallel to xyz
+- If <a href="#e1">e1</a>, <a href="#e2">e2</a>, <a href="#e3">e3</a>, <a href="#x0">x0</a> are present,
+ and <a href="#e1">e1</a>, <a href="#e2">e2</a>, <a href="#e3">e3</a> are parallel to xyz
+ and parallel to crystal axis, a subset of the FFT
+ grid that approximately covers the parallelepiped
+ defined by <a href="#e1">e1</a>, <a href="#e2">e2</a>, <a href="#e3">e3</a>, <a href="#x0">x0</a>, is
+ written - untested, might be obsolete
- Otherwise, the required 3D grid is generated from the
Fourier components (may be VERY slow)
@@ -823,7 +822,7 @@ rho(i,j,k) = rho( x0 + e1 * (i-1)/nx
<b>ELSEIF </b><tt><em>iflag = 4</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b> the following variables are REQUIRED:
</b></p>
- <a name="idm183"></a><a name="radius"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idm182"></a><a name="radius"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">radius</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@@ -836,7 +835,7 @@ Radius of the sphere (alat units), centered at (0,0,0)
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
-<a name="idm186"></a><a name="nx"></a>nx, <a name="idm187"></a><a name="ny"></a>ny</th>
+<a name="idm185"></a><a name="nx"></a>nx, <a name="idm186"></a><a name="ny"></a>ny</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
@@ -854,7 +853,7 @@ theta(j) = pi * (j - 1)/(ny-1), j=1, ny
</td></tr>
</table>
<small>
- This file has been created by helpdoc utility on Fri Jun 22 17:11:34 CEST 2018.
+ This file has been created by helpdoc utility on Tue Jul 17 15:42:20 CEST 2018.
</small>
</body>
</html>
diff --git a/PP/Doc/INPUT_PP.txt b/PP/Doc/INPUT_PP.txt
index d3bfd62bd829d7647226bfa1d0ac5159b6a4eb37..3223d10bf35b00a930f93f944149ef40d12b7f83 100644
--- a/PP/Doc/INPUT_PP.txt
+++ b/PP/Doc/INPUT_PP.txt
@@ -405,14 +405,13 @@ NAMELIST: &PLOT
0 = format suitable for gnuplot (1D)
- 1 = format suitable for contour.x (2D)
+ 1 = obsolete format no longer supported
2 = format suitable for plotrho (2D)
3 = format suitable for XCRYSDEN (2D or user-supplied 3D region)
- 4 = format suitable for gOpenMol (3D)
- (formatted: convert to unformatted *.plt)
+ 4 = obsolete format no longer supported
5 = format suitable for XCRYSDEN (3D, using entire FFT grid)
@@ -544,12 +543,12 @@ NAMELIST: &PLOT
are ignored, the entire FFT grid is written in the
XCRYSDEN format - works for any crystal axis (VERY FAST)
- - If @ref e1, @ref e2, @ref e3, @ref x0 are present, and @ref e1, @ref e2, @ref e3 are parallel
- to xyz and parallel to crystal axis, a subset of the
- FFT grid that approximately covers the parallelepiped
- defined by @ref e1, @ref e2, @ref e3, @ref x0, is written (presently only
- if @ref output_format = 4, i.e. gopenmol format) - works only
- if the crystal axis are parallel to xyz
+ - If @ref e1, @ref e2, @ref e3, @ref x0 are present,
+ and @ref e1, @ref e2, @ref e3 are parallel to xyz
+ and parallel to crystal axis, a subset of the FFT
+ grid that approximately covers the parallelepiped
+ defined by @ref e1, @ref e2, @ref e3, @ref x0, is
+ written - untested, might be obsolete
- Otherwise, the required 3D grid is generated from the
Fourier components (may be VERY slow)
@@ -584,4 +583,4 @@ NAMELIST: &PLOT
===END OF NAMELIST======================================================
-This file has been created by helpdoc utility on Fri Jun 22 17:11:34 CEST 2018
+This file has been created by helpdoc utility on Tue Jul 17 15:42:19 CEST 2018
diff --git a/PP/src/Makefile b/PP/src/Makefile
index 1d3ff2982f37aa412f5d322bf9e4213627da7a71..6e1cb9ab70e57451e038d6ebb81d5af7acf454a8 100644
--- a/PP/src/Makefile
+++ b/PP/src/Makefile
@@ -36,7 +36,6 @@ local_dos1d.o \
openfil_pp.o\
partialdos.o \
paw_postproc.o \
-plot_whole_cell.o \
projections_mod.o \
projwfc_box.o \
punch_plot.o \
diff --git a/PP/src/chdens_bspline.f90 b/PP/src/chdens_bspline.f90
index 085d7bde8f85c971f4d83ca5229fc05092707bb5..b6b258deb1c84787268c217ed8a688fbecf53b7d 100644
--- a/PP/src/chdens_bspline.f90
+++ b/PP/src/chdens_bspline.f90
@@ -193,6 +193,7 @@ SUBROUTINE plot_2d_bspline (nx, ny, m1, m2, x0, e1, e2, rhor, alat, &
! and we print the charge on output
if (ionode) then
+ !
if (output_format == 0) then
!
! gnuplot format
@@ -202,12 +203,7 @@ SUBROUTINE plot_2d_bspline (nx, ny, m1, m2, x0, e1, e2, rhor, alat, &
write (ounit, '(e25.14)') ( dble(carica(i,j)), j = 1, ny )
write (ounit, * )
enddo
- elseif (output_format == 1) then
- !
- ! contour.x format
!
- write (ounit, '(3i5,2e25.14)') nx, ny, 1, deltax, deltay
- write (ounit, '(4e25.14)') ( ( dble(carica(i,j)), j = 1, ny ), i = 1, nx )
elseif (output_format == 2) then
!
! plotrho format
@@ -226,6 +222,7 @@ SUBROUTINE plot_2d_bspline (nx, ny, m1, m2, x0, e1, e2, rhor, alat, &
!
call xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
call xsf_datagrid_2d (carica, nx, ny, m1, m2, x0, e1, e2, alat, ounit)
+ !
elseif (output_format == 7) then
!
! gnuplot format : x, y, f(x,y)
@@ -238,7 +235,7 @@ SUBROUTINE plot_2d_bspline (nx, ny, m1, m2, x0, e1, e2, rhor, alat, &
write(ounit, *)
enddo
else
- call errore('plot_2d', 'wrong output_format', 1)
+ call errore('plot_2d', 'wrong or obsolete output_format', 1)
endif
endif
@@ -255,7 +252,6 @@ SUBROUTINE plot_3d_bspline (alat, at, nat, tau, atm, ityp, rhor, &
USE kinds, ONLY : dp
USE io_global, ONLY : stdout, ionode
USE fft_base, ONLY : dfftp
- USE chdens_module, ONLY : write_openmol_file
!---------------------------------------------------------------------
implicit none
integer, intent(in) :: nx, ny, nz, nat, ityp(nat), output_format, ounit
@@ -287,16 +283,11 @@ SUBROUTINE plot_3d_bspline (alat, at, nat, tau, atm, ityp, rhor, &
rhomax = maxval(carica)
if (ionode) then
- if (output_format == 4) then
- ! gOpenMol file
- call write_openmol_file (alat, at, nat, tau, atm, ityp, x0, &
- m1, m2, m3, nx, ny, nz, rhomax, carica, ounit)
-
- elseif (output_format == 6) then
+ if (output_format == 6) then
! Gaussian Cube
call write_cubefile_new(alat, nat, tau, atm, ityp, x0, &
- m1, m2, m3, e1, e2, e3, nx, ny, nz, carica, ounit)
-
+ m1, m2, m3, e1, e2, e3, nx, ny, nz, carica, ounit)
+
else
! fallback to XCrysden
call xsf_struct(alat, at, nat, tau, atm, ityp, ounit)
diff --git a/PP/src/chdens_module.f90 b/PP/src/chdens_module.f90
index 2fcfac49f5ab2cfbfd90385bf7f5683a4059fa12..fd232efe976c5b38cb47431caf6fc07dbe4dbb53 100644
--- a/PP/src/chdens_module.f90
+++ b/PP/src/chdens_module.f90
@@ -73,10 +73,10 @@ SUBROUTINE chdens (plot_files,plot_num)
LOGICAL :: luse_filepp
CHARACTER (len=13), DIMENSION(0:7) :: formatname = &
(/ 'gnuplot ', &
- 'contour.x ', &
+ 'obsolete! ', &
'plotrho.x ', &
'XCrySDen ', &
- 'gOpenMol ', &
+ 'obsolete! ', &
'XCrySDen ', &
'Gaussian cube', &
'gnuplot x,y,f' /)
@@ -175,8 +175,6 @@ SUBROUTINE chdens (plot_files,plot_num)
CALL infomsg ('chdens', 'output format not set, exiting' )
RETURN
ENDIF
-
-
!
! check for number of files
!
@@ -187,8 +185,10 @@ SUBROUTINE chdens (plot_files,plot_num)
CALL errore ('chdens ', &
"can't mix nfile > 1 with multiple output files", 1)
ENDIF
-
-
+ ! check for output_format
+ IF ( output_format == 1 .or. output_format == 4 .or. &
+ output_format < 0 .or. output_format > 7 ) &
+ CALL errore ('chdens', 'output_format wrong or obsolete', 1)
!
! prepare input and output files to read
!
@@ -249,10 +249,8 @@ SUBROUTINE chdens (plot_files,plot_num)
abs(e2(1)*e3(1) + e2(2)*e3(2) + e2(3)*e3(3)) > 1d-6 ) &
CALL errore ('chdens', 'e1, e2, e3 are not orthogonal', 1)
- IF ((iflag==3) .and.(output_format < 3 .or. output_format > 6)) &
+ IF ( output_format < 4 .or. output_format > 6 ) &
CALL errore ('chdens', 'incompatible iflag/output_format', 1)
- IF ((iflag/=3) .and. ((output_format == 5) .or. (output_format == 6))) &
- CALL errore ('chdens', 'output_format=5/6, iflag<>3', 1)
ELSEIF (iflag == 4) THEN
@@ -524,23 +522,6 @@ SUBROUTINE chdens (plot_files,plot_num)
ELSEIF (iflag == 3) THEN
- IF (output_format == 4.and.ionode) THEN
-
- ! gopenmol wants the coordinates in a separate file
-
- IF (fileout /= ' ') THEN
- OPEN (unit = ounit+1, file = trim(fileout)//'.xyz', &
- form = 'formatted', status = 'unknown')
- WRITE( stdout, '(5x,"Writing coordinates to file ",a)') &
- trim(fileout)//'.xyz'
- ELSE
- OPEN (unit = ounit+1, file = 'coord.xyz', &
- form = 'formatted', status = 'unknown')
- WRITE( stdout, '("Writing coordinates to file coord.xyz")')
- ENDIF
- ENDIF
-
-
IF (output_format == 5.and.ionode) THEN
!
! XCRYSDEN FORMAT
@@ -564,7 +545,7 @@ SUBROUTINE chdens (plot_files,plot_num)
ELSEIF (ionode) THEN
!
- ! GOPENMOL OR XCRYSDEN FORMAT
+ ! XCRYSDEN FORMAT
!
IF (fast3d) THEN
@@ -842,12 +823,7 @@ SUBROUTINE plot_2d (nx, ny, m1, m2, x0, e1, e2, ngm, g, rhog, alat, &
WRITE (ounit, '(e25.14)') ( dble(carica(i,j)), j = 1, ny )
WRITE (ounit, * )
ENDDO
- ELSEIF (output_format == 1) THEN
!
- ! contour.x format
- !
- WRITE (ounit, '(3i5,2e25.14)') nx, ny, 1, deltax, deltay
- WRITE (ounit, '(4e25.14)') ( ( dble(carica(i,j)), j = 1, ny ), i = 1, nx )
ELSEIF (output_format == 2) THEN
!
! plotrho format
@@ -866,6 +842,7 @@ SUBROUTINE plot_2d (nx, ny, m1, m2, x0, e1, e2, ngm, g, rhog, alat, &
!
CALL xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
CALL xsf_datagrid_2d (carica, nx, ny, m1, m2, x0, e1, e2, alat, ounit)
+ !
ELSEIF (output_format == 7) THEN
!
! gnuplot format : x, y, f(x,y)
@@ -978,6 +955,7 @@ SUBROUTINE plot_2ds (nx, ny, x0, ngm, g, rhog, output_format, ounit)
! and we print the charge on output
!
IF (ionode) THEN
+ !
IF (output_format==0) THEN
!
! gnuplot format
@@ -986,15 +964,9 @@ SUBROUTINE plot_2ds (nx, ny, x0, ngm, g, rhog, output_format, ounit)
DO i = 1, nx
WRITE (ounit, '(e25.14)') ( dble(carica(i,j)), j = 1, ny )
ENDDO
- ELSEIF (output_format==1) THEN
- !
- ! contour.x format
!
- WRITE (ounit, '(3i5,2e25.14)') nx, ny, 1, deltax, deltay
- WRITE (ounit, '(4e25.14)') ( ( dble(carica(i,j)), j = 1, ny ), i = 1, nx )
ELSE
- CALL errore ('plot_2ds', 'not implemented plot', 1)
-
+ CALL errore ('plot_2ds', 'plot not implemented', 1)
ENDIF
ENDIF
DEALLOCATE (carica)
@@ -1099,24 +1071,15 @@ SUBROUTINE plot_3d (alat, at, nat, tau, atm, ityp, ngm, g, rhog, &
rhomin, rhomax, rhotot, rhoabs
IF (ionode) THEN
- IF (output_format == 4) THEN
- !
- ! "gOpenMol" file
- !
-
- CALL write_openmol_file (alat, at, nat, tau, atm, ityp, x0, &
- m1, m2, m3, nx, ny, nz, rhomax, carica, ounit)
- ELSE
- ! user has calculated for very long, be nice and write some output even
- ! if the output_format is wrong; use XSF format as default
-
- !
- ! XCRYSDEN's XSF format
- !
- CALL xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
- CALL xsf_datagrid_3d &
+ ! user has calculated for very long, be nice and write some output even
+ ! if the output_format is wrong; use XSF format as default
+ !
+ ! XCRYSDEN's XSF format
+ !
+ CALL xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
+ CALL xsf_datagrid_3d &
(carica, nx, ny, nz, m1, m2, m3, x0, e1, e2, e3, alat, ounit)
- ENDIF
+ !
ENDIF
DEALLOCATE (carica)
@@ -1236,111 +1199,18 @@ SUBROUTINE plot_fast (alat, at, nat, tau, atm, ityp,&
WRITE(stdout, '(/5x,"Min, Max, Total, Abs charge: ",4f10.6)') rhomin, &
rhomax, rhotot, rhoabs
-
- IF (output_format == 4) THEN
- !
- ! "gopenmol" file
- !
- CALL write_openmol_file (alat, at, nat, tau, atm, ityp, x0, &
- m1, m2, m3, nx, ny, nz, rhomax, carica, ounit)
- ELSE
- !
- ! write XSF format
- !
- CALL xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
- CALL xsf_datagrid_3d (carica, nx, ny, nz, m1, m2, m3, x0, &
+ !
+ ! write XSF format
+ !
+ CALL xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
+ CALL xsf_datagrid_3d (carica, nx, ny, nz, m1, m2, m3, x0, &
e1, e2, e3, alat, ounit)
- ENDIF
!
DEALLOCATE (carica)
RETURN
END SUBROUTINE plot_fast
!
-!-----------------------------------------------------------------------
-SUBROUTINE write_openmol_file (alat, at, nat, tau, atm, ityp, x0, &
- m1, m2, m3, nx, ny, nz, rhomax, carica, ounit)
- !-----------------------------------------------------------------------
- USE io_global, ONLY : stdout
- USE kinds, ONLY : DP
- USE constants, ONLY : bohr => BOHR_RADIUS_ANGS, eps4
- IMPLICIT NONE
- INTEGER :: nat, ityp (nat), nx, ny, nz, ounit
- real(DP) :: alat, tau (3, nat), at (3, 3), rhomax, x0 (3), &
- m1, m2, m3, carica (nx, ny, nz)
- CHARACTER(len=3) :: atm(*)
- !
- INTEGER, PARAMETER :: MAXATOMS = 999
- INTEGER :: natoms
- CHARACTER(len=2) TYPE (MAXATOMS)
- INTEGER :: n1, n2, n3, na, i
- real(DP) :: atoms (3, MAXATOMS), r (3), x, y, z
- real(DP) :: sidex, sidey, sidez
- !
- ! sides of the parallelepiped in A
- !
- sidex = m1 * alat * bohr
- sidey = m2 * alat * bohr
- sidez = m3 * alat * bohr
-
- ! really bad algorithm to generate (hopefully) all atoms
- ! that are inside the visualization box
-
- natoms = 0
- DO n1 = - 3, + 3
- DO n2 = - 3, + 3
- DO n3 = - 3, + 3
- DO i = 1, 3
- r (i) = n1 * at (i, 1) + n2 * at (i, 2) + n3 * at (i, 3)
- ENDDO
- DO na = 1, nat
- ! x,y,z are in A
- x = (tau (1, na) + r (1) - x0 (1) ) * alat * bohr
- y = (tau (2, na) + r (2) - x0 (2) ) * alat * bohr
- z = (tau (3, na) + r (3) - x0 (3) ) * alat * bohr
- IF ( x > -eps4 .and. x < sidex+eps4 .and. &
- y > -eps4 .and. y < sidey+eps4 .and. &
- z > -eps4 .and. z < sidez+eps4 ) THEN
- natoms = natoms + 1
- IF (natoms>MAXATOMS) THEN
- WRITE(stdout, '(" MAXATOMS (",i4,") Exceeded, " &
- & ,"Truncating " )') MAXATOMS
- natoms = MAXATOMS
- GOTO 10
- ENDIF
- !
- atoms (1, natoms) = x
- atoms (2, natoms) = y
- atoms (3, natoms) = z
- !
- TYPE(natoms)=atm(ityp(na))
- ENDIF
- ENDDO
- ENDDO
- ENDDO
-
- ENDDO
-
-10 WRITE( stdout,'(5x,"Found ",i4," atoms in the box")') natoms
- WRITE(ounit,'(" 3 2")')
- WRITE(ounit,'(3i5)') nz,ny,nx
- WRITE(ounit,'(6f10.4)') 0.0d0,sidez,0.0d0,sidey,0.0d0,sidex
- DO n3=1,nz
- DO n2 = 1, ny
- DO n1 = 1, nx
- WRITE (ounit, '(f20.10)') carica (n1, n2, n3)
- ENDDO
- ENDDO
- ENDDO
- !
- ! gopenmol needs atomic positions in a separate file
- !
- WRITE(ounit+1,'(i4,/)') natoms
- WRITE(ounit+1,'(2x,a2,3f9.4)') (TYPE(na),( atoms(i,na), i=1,3 ), na=1,natoms )
- !
- RETURN
-END SUBROUTINE write_openmol_file
-!
SUBROUTINE isostm_plot(rhor, nr1x, nr2x, nr3x, &
isovalue, heightmin, heightmax, direction)
!-----------------------------------------------------------------------
diff --git a/PP/src/make.depend b/PP/src/make.depend
index a3349c2126ca1932306bcec68296f8cb3b723667..217cc093445f263c383aee5fa1abafb40c3db05c 100644
--- a/PP/src/make.depend
+++ b/PP/src/make.depend
@@ -452,7 +452,6 @@ plan_avg.o : ../../Modules/uspp.o
plan_avg.o : ../../Modules/wavefunctions.o
plan_avg.o : ../../PW/src/pwcom.o
plan_avg.o : ../../UtilXlib/mp.o
-plot_whole_cell.o : ../../Modules/kind.o
plotband.o : ../../Modules/kind.o
plotband.o : ../../Modules/parser.o
poormanwannier.o : ../../Modules/becmod.o
diff --git a/PP/src/plot_whole_cell.f90 b/PP/src/plot_whole_cell.f90
deleted file mode 100644
index c368adc813f9970c2a6d9f1d11875089ec20d2db..0000000000000000000000000000000000000000
--- a/PP/src/plot_whole_cell.f90
+++ /dev/null
@@ -1,35 +0,0 @@
-!
-! Copyright (C) 2004 Tone Kokalj
-! 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 .
-!
-SUBROUTINE plot_whole_cell (alat, at, nat, tau, atm, ityp, &
- nr1, nr2, nr3, nr1x, nr2x, nr3x, rho, output_format, ounit)
- USE kinds, ONLY : DP
- IMPLICIT NONE
- INTEGER :: nat, ityp (nat), output_format, ounit
- INTEGER :: nr1x, nr2x, nr3x, nr1, nr2, nr3
- CHARACTER(len=3) :: atm(*)
- real(DP) :: alat, tau (3, nat), at (3, 3), rho(2, nr1x,nr2x,nr3x)
-
- IF ( output_format == 3 ) THEN
- !
- ! XCRYSDEN FORMAT
- !
- CALL xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
- CALL xsf_fast_datagrid_3d &
- (rho, nr1, nr2, nr3, nr1x, nr2x, nr3x, at, alat, ounit)
-
- ELSEIF ( output_format == 4 ) THEN
- !
- ! gOpenMol format
- !
-
- ! not yet implemented
- ! add code here ...
- ELSE
- CALL errore('plot_whole_cell', 'wrong output_format', 1)
- ENDIF
-END SUBROUTINE plot_whole_cell
diff --git a/test-suite/cp_h2o/benchmark.out.SVN.inp=h2o-mt-blyp-1.in b/test-suite/cp_h2o/benchmark.out.git.inp=h2o-mt-blyp-1.in
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diff --git a/test-suite/epw_mob_ibte/benchmark.out.SVN.inp=scf.in.args=1 b/test-suite/epw_mob_ibte/benchmark.out.git.inp=scf.in.args=1
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diff --git a/test-suite/epw_mob_ibte/si.xml b/test-suite/epw_mob_ibte/si.xml
deleted file mode 100644
index bdf7fd6f47272bca0ddefe2fc9cc3d5a987a3ca7..0000000000000000000000000000000000000000
--- a/test-suite/epw_mob_ibte/si.xml
+++ /dev/null
@@ -1,2359 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes-1.0.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
- <!--If not explicitely indicated, all quantities are expressed in Hartree atomic units-->
- <general_info>
- <xml_format NAME="QEXSD" VERSION="0.1.0">QEXSD_0.1.0</xml_format>
- <creator NAME="PWSCF" VERSION="6.3rc">XML file generated by PWSCF</creator>
- <created DATE="20Jun2018" TIME="12:27:10">This run was terminated on: 12:27:10 20 Jun 2018</created>
- <job></job>
- </general_info>
- <parallel_info>
- <nprocs>1</nprocs>
- <nthreads>1</nthreads>
- <ntasks>1</ntasks>
- <nbgrp>1</nbgrp>
- <npool>1</npool>
- <ndiag>1</ndiag>
- </parallel_info>
- <input>
- <control_variables>
- <title></title>
- <calculation>nscf</calculation>
- <restart_mode>from_scratch</restart_mode>
- <prefix>si</prefix>
- <pseudo_dir>./</pseudo_dir>
- <outdir>./</outdir>
- <stress>false</stress>
- <forces>false</forces>
- <wf_collect>true</wf_collect>
- <disk_io>low</disk_io>
- <max_seconds>10000000</max_seconds>
- <etot_conv_thr>1.000000000000e-4</etot_conv_thr>
- <forc_conv_thr>1.000000000000e-3</forc_conv_thr>
- <press_conv_thr>5.000000000000e-1</press_conv_thr>
- <verbosity>low</verbosity>
- <print_every>100000</print_every>
- </control_variables>
- <atomic_species ntyp="1">
- <species name="Si">
- <mass>2.808550000000000e1</mass>
- <pseudo_file>Si_r.upf</pseudo_file>
- </species>
- </atomic_species>
- <atomic_structure nat="2" alat="1.026200000000e1" bravais_index="2">
- <atomic_positions>
- <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
- <atom name="Si" index="2">2.565500000000000e0 2.565500000000000e0 2.565500000000000e0</atom>
- </atomic_positions>
- <cell>
- <a1>-5.131000000000000e0 0.000000000000000e0 5.131000000000000e0</a1>
- <a2>0.000000000000000e0 5.131000000000000e0 5.131000000000000e0</a2>
- <a3>-5.131000000000000e0 5.131000000000000e0 0.000000000000000e0</a3>
- </cell>
- </atomic_structure>
- <dft>
- <functional>PBE</functional>
- </dft>
- <spin>
- <lsda>false</lsda>
- <noncolin>false</noncolin>
- <spinorbit>false</spinorbit>
- </spin>
- <bands>
- <nbnd>10</nbnd>
- <tot_charge>0.000000000000000e0</tot_charge>
- <occupations>fixed</occupations>
- </bands>
- <basis>
- <ecutwfc>5.000000000000000e0</ecutwfc>
- </basis>
- <electron_control>
- <diagonalization>cg</diagonalization>
- <mixing_mode>plain</mixing_mode>
- <mixing_beta>7.000000000000000e-1</mixing_beta>
- <conv_thr>1.000000000000000e-13</conv_thr>
- <mixing_ndim>8</mixing_ndim>
- <max_nstep>100</max_nstep>
- <real_space_q>false</real_space_q>
- <tq_smoothing>false</tq_smoothing>
- <tbeta_smoothing>false</tbeta_smoothing>
- <diago_thr_init>0.000000000000000e0</diago_thr_init>
- <diago_full_acc>false</diago_full_acc>
- <diago_cg_maxiter>20</diago_cg_maxiter>
- </electron_control>
- <k_points_IBZ>
- <nk>216</nk>
- <k_point weight="4.629629629630e-3">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
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- <eigenvalues size="10">-1.262632444384634e-1 1.265217562275601e-2 1.184911614044582e-1 1.809098290213065e-1 3.274189270471034e-1 3.881608180008432e-1 3.883251928108067e-1 5.034535584271262e-1 5.086284098609241e-1 5.814401648479254e-1</eigenvalues>
- <occupations size="10">1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</occupations>
- </ks_energies>
- <ks_energies>
- <k_point weight="9.259259259259e-3">-6.666666666670000e-1 6.666666666670000e-1 9.999999999989999e-1</k_point>
- <npw>143</npw>
- <eigenvalues size="10">-1.688773654477295e-1 9.747155403146490e-2 1.407148038792648e-1 2.083323323648925e-1 3.487473951002828e-1 3.619912758789010e-1 3.773265446389424e-1 4.445947935326134e-1 4.635857218516427e-1 5.887785922112919e-1</eigenvalues>
- <occupations size="10">1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</occupations>
- </ks_energies>
- <ks_energies>
- <k_point weight="9.259259259259e-3">-8.333333333330000e-1 8.333333333330000e-1 8.333333333330000e-1</k_point>
- <npw>150</npw>
- <eigenvalues size="10">-1.917968083806290e-1 1.443359024616771e-1 2.126955944941987e-1 2.126955944941987e-1 3.240345134878424e-1 3.489541386410082e-1 3.489541386410076e-1 4.407112633470967e-1 5.005812596575368e-1 5.005812596575387e-1</eigenvalues>
- <occupations size="10">1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</occupations>
- </ks_energies>
- </band_structure>
- </output>
- <status>0</status>
- <cputime>10</cputime>
- <closed DATE="20 Jun 2018" TIME="12:27:10"></closed>
-</qes:espresso>
diff --git a/test-suite/epw_pl/benchmark.out.SVN.inp=epw1.in.args=3 b/test-suite/epw_pl/benchmark.out.git.inp=epw1.in.args=3
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similarity index 100%
rename from test-suite/tddfpt_CH4/benchmark.out.SVN.inp=CH4.pw-in.args=1
rename to test-suite/tddfpt_CH4/benchmark.out.git.inp=CH4.pw-in.args=1
diff --git a/test-suite/tddfpt_CH4/benchmark.out.SVN.inp=CH4.tddfpt-in.args=2 b/test-suite/tddfpt_CH4/benchmark.out.git.inp=CH4.tddfpt-in.args=2
similarity index 100%
rename from test-suite/tddfpt_CH4/benchmark.out.SVN.inp=CH4.tddfpt-in.args=2
rename to test-suite/tddfpt_CH4/benchmark.out.git.inp=CH4.tddfpt-in.args=2
diff --git a/test-suite/tddfpt_CH4/benchmark.out.SVN.inp=CH4.tddfpt_pp-in.args=3 b/test-suite/tddfpt_CH4/benchmark.out.git.inp=CH4.tddfpt_pp-in.args=3
similarity index 100%
rename from test-suite/tddfpt_CH4/benchmark.out.SVN.inp=CH4.tddfpt_pp-in.args=3
rename to test-suite/tddfpt_CH4/benchmark.out.git.inp=CH4.tddfpt_pp-in.args=3
diff --git a/test-suite/tddfpt_eels-si/benchmark.out.SVN.inp=Si.pw-in.args=1 b/test-suite/tddfpt_eels-si/benchmark.out.git.inp=Si.pw-in.args=1
similarity index 100%
rename from test-suite/tddfpt_eels-si/benchmark.out.SVN.inp=Si.pw-in.args=1
rename to test-suite/tddfpt_eels-si/benchmark.out.git.inp=Si.pw-in.args=1
diff --git a/test-suite/tddfpt_eels-si/benchmark.out.SVN.inp=Si.tddfpt-eels-in.args=5 b/test-suite/tddfpt_eels-si/benchmark.out.git.inp=Si.tddfpt-eels-in.args=5
similarity index 100%
rename from test-suite/tddfpt_eels-si/benchmark.out.SVN.inp=Si.tddfpt-eels-in.args=5
rename to test-suite/tddfpt_eels-si/benchmark.out.git.inp=Si.tddfpt-eels-in.args=5
diff --git a/test-suite/tddfpt_eels-si/benchmark.out.SVN.inp=Si.tddfpt_pp_eels-in.args=4 b/test-suite/tddfpt_eels-si/benchmark.out.git.inp=Si.tddfpt_pp_eels-in.args=4
similarity index 100%
rename from test-suite/tddfpt_eels-si/benchmark.out.SVN.inp=Si.tddfpt_pp_eels-in.args=4
rename to test-suite/tddfpt_eels-si/benchmark.out.git.inp=Si.tddfpt_pp_eels-in.args=4
diff --git a/test-suite/userconfig.tmp b/test-suite/userconfig.tmp
index 5b5e07800ad6a789d453e341548ce93d3f95e0e9..2206b0db1ee04b528f79256821f2f95611a265bf 100644
--- a/test-suite/userconfig.tmp
+++ b/test-suite/userconfig.tmp
@@ -119,7 +119,7 @@ skip_program = grep
skip_args = 'not present in this version'
[user]
-benchmark = SVN
+benchmark = git
date_fmt = %d%m%y
diff = vimdiff