Commit 1ada0c48 authored by Ross JOHN ANGEL's avatar Ross JOHN ANGEL

Merge branch 'master' of https://code.ill.fr/scientific-software/crysfml into Angel_Dec2020

parents 7f182c47 721fbba9
Pipeline #9611 passed with stages
in 12 minutes and 55 seconds
......@@ -77,14 +77,14 @@ cmake -G "NMake Makefiles" -D GUI=ON -D ARCH32=OFF -D CMAKE_Fortran_COMPILER_FO
Building CrysFML08
==================
# Console Only for Ifort in debug mode
cmake -G "NMake Makefiles" -D ARCH32=OFF -D CMAKE_BUILD_TYPE=Debug -D CMAKE_Fortran_COMPILER=ifort -D CMAKE_INSTALL_PREFIX=%CRYSFML%\ifort64_debug -D CRYSFML_PREFIX=LibC08 -D CRYSFML08=ON ..\..\.
cmake -G "NMake Makefiles" -D ARCH32=OFF -D PROG_EX=OFF -D CMAKE_BUILD_TYPE=Debug -D CMAKE_Fortran_COMPILER=ifort -D CMAKE_INSTALL_PREFIX=%CRYSFML%\ifort64_debug -D CRYSFML_PREFIX=LibC08 -D CRYSFML08=ON ..\..\.
# Console Only for Ifort in release mode
cmake -G "NMake Makefiles" -D ARCH32=OFF GUI=OFF -D CMAKE_BUILD_TYPE=Release -D CMAKE_Fortran_COMPILER=ifort -D CMAKE_INSTALL_PREFIX=%CRYSFML%\ifort64 -D CRYSFML_PREFIX=LibC08 -D CRYSFML08=ON ..\..\.
cmake -G "NMake Makefiles" -D ARCH32=OFF -D PROG_EX=OFF GUI=OFF -D CMAKE_BUILD_TYPE=Release -D CMAKE_Fortran_COMPILER=ifort -D CMAKE_INSTALL_PREFIX=%CRYSFML%\ifort64 -D CRYSFML_PREFIX=LibC08 -D CRYSFML08=ON ..\..\.
# Console Only for gfortran in debug mode
cmake -G "MinGW Makefiles" -D ARCH32=OFF -D CMAKE_BUILD_TYPE=Debug -D CMAKE_Fortran_COMPILER=gfortran -D CMAKE_INSTALL_PREFIX=%CRYSFML%\gfortran_debug -D CRYSFML_PREFIX=LibC08 -D CRYSFML08=ON ..\..\.
cmake -G "MinGW Makefiles" -D ARCH32=OFF -D PROG_EX=OFF -D CMAKE_BUILD_TYPE=Debug -D CMAKE_Fortran_COMPILER=gfortran -D CMAKE_INSTALL_PREFIX=%CRYSFML%\gfortran_debug -D CRYSFML_PREFIX=LibC08 -D CRYSFML08=ON ..\..\.
# Console Only for gfortran in release mode
cmake -G "MinGW Makefiles" -D ARCH32=OFF GUI=OFF -D CMAKE_BUILD_TYPE=Release -D CMAKE_Fortran_COMPILER=gfortran -D CMAKE_INSTALL_PREFIX=%CRYSFML%\gfortran -D CRYSFML_PREFIX=LibC08 -D CRYSFML08=ON ..\..\.
cmake -G "MinGW Makefiles" -D ARCH32=OFF -D PROG_EX=OFF GUI=OFF -D CMAKE_BUILD_TYPE=Release -D CMAKE_Fortran_COMPILER=gfortran -D CMAKE_INSTALL_PREFIX=%CRYSFML%\gfortran -D CRYSFML_PREFIX=LibC08 -D CRYSFML08=ON ..\..\.
Building CrysFML for use with HDF5
......
......@@ -3,8 +3,8 @@ rem
rem Intel Compilation
cd %CRYSFML%\Program_Examples\BondStr\Src
rem
ifort Bond_Str.f90 /c /O3 /nologo /I"%CRYSFML%"\ifort\libc
ifort /exe:Bond_Str *.obj "%CRYSFML%"\ifort\libc\crysfml.lib
ifort Bond_Str.f90 /c /O3 /nologo /I"%CRYSFML%"\ifort64\libc
ifort /exe:Bond_Str *.obj "%CRYSFML%"\ifort64\libc\crysfml.lib
rem
rem Compress executable
rem
......
......@@ -477,7 +477,7 @@ Program Bond_Str
end do
write(unit=lun,fmt="(a)") " "
end if
do n1=1,Ac%N_Cations
do_n1: do n1=1,Ac%N_Cations
do j=1,Ac%N_Anions
n2=Ac%N_Cations+j
write(unit=lun,fmt="(2(a,i3,a,a4),/,3(a,f9.5),/,3(a,f9.5),a)") &
......@@ -489,8 +489,14 @@ Program Bond_Str
write(unit=lun,fmt="(2(a,a,a,f6.3,a),/)") &
" Cation (Eff. radius): ",Ac%Species(n1),"(",Ac%Radius(n1),") ", &
" Anion (Eff. radius): ",Ac%Species(n2),"(",Ac%Radius(n2),")"
if(abs(Table_Dzero(n1,n2)) < 0.0001) then
err_conf=.true.
write(unit=ERR_Conf_Mess,fmt="(a)") " => Bad parameters for "//Ac%Species(n1)//" with "//Ac%Species(n2)// &
" -> Use the instruction: BVELPAR Cation Anion Nc R0 Cutoff D0 Rmin alpha"
exit do_n1
end if
end do
end do
end do do_n1
end if
else
! Setting Tables for B and D0
......
......@@ -2636,6 +2636,10 @@
call Deallocate_BVEL_Table()
end if
if(present(N_Bvel)) then
call Complete_Table_BVEL(A,N_bvel,bvel)
end if
return
End Subroutine Set_Table_BVEL_Params
......
......@@ -49,7 +49,6 @@ SubModule (CFML_DiffPatt) RPatt
end if
return
End Subroutine Read_Pattern_Mult
!!--++
......
......@@ -426,7 +426,6 @@
Pat%gbgr =.false.
end select
return
End Subroutine Allocate_Pattern
!!----
......
......@@ -25,7 +25,6 @@
bv=EXP((d0-d)/b0)
sbv=bv*sd/b0
return
End Subroutine Bond_Valence
!!----
......
......@@ -57,7 +57,6 @@
call init_atom_type(A%atom(i),0)
end do
return
End Subroutine Allocate_Atoms_Conf_List
!!----
......
......@@ -117,7 +117,6 @@ Module CFML_ExtinCorr
ag = 0.58_cp + (0.48_cp + 0.24_cp * cos2t) * cos2t
return
End Function AG_theta
!!----
......@@ -132,7 +131,6 @@ Module CFML_ExtinCorr
al = 0.025_cp + 0.285_cp * cos2t
return
End Function AL_theta
!!----
......@@ -147,7 +145,6 @@ Module CFML_ExtinCorr
bg = 0.02_cp - 0.025_cp * cos2t
return
End Function BG_theta
!!----
......@@ -165,7 +162,6 @@ Module CFML_ExtinCorr
bl = -0.45_cp * cos2t
end if
return
End Function BL_theta
End Module CFML_ExtinCorr
\ No newline at end of file
This diff is collapsed.
......@@ -146,7 +146,6 @@ SubModule (CFML_FFT) FFT_Convol
fft(i)=cmplx(x(i),y(i))
end do
return
End Function F_FFT
!!----
......@@ -693,7 +692,6 @@ SubModule (CFML_FFT) FFT_Convol
end do
end do
return
End Subroutine HFFT
!!----
......@@ -854,7 +852,6 @@ SubModule (CFML_FFT) FFT_Convol
Array(i)=cmplx(x(i),y(i))
end do
return
End Subroutine SFFT
End SubModule FFT_Convol
......@@ -29,7 +29,6 @@ Submodule (CFML_FFT) FFTGen
Err_CFML%Msg="FFT1D@CFML_FFT: Error in FFT!"
end if
return
End Function Fft1D
!!--++
......@@ -65,7 +64,6 @@ Submodule (CFML_FFT) FFTGen
Err_CFML%Msg="FFT2D@CFML_FFT: Error in FFT!"
end if
return
End Function Fft2D
!!--++
......@@ -102,7 +100,6 @@ Submodule (CFML_FFT) FFTGen
Err_CFML%Msg="FFT3D@CFML_FFT: Error in FFT!"
end if
return
End Function Fft3D
!!--++
......@@ -139,7 +136,6 @@ Submodule (CFML_FFT) FFTGen
Err_CFML%Msg="FFT4D@CFML_FFT: Error in FFT!"
end if
return
End Function Fft4D
!!--++
......@@ -179,7 +175,6 @@ Submodule (CFML_FFT) FFTGen
Err_CFML%Msg="FFT5D@CFML_FFT: Error in FFT!"
end if
return
End Function Fft5D
!!--++
......@@ -218,7 +213,6 @@ Submodule (CFML_FFT) FFTGen
Err_CFML%Msg="FFT6D@CFML_FFT: Error in FFT!"
end if
return
End Function Fft6D
!!--++
......@@ -257,7 +251,6 @@ Submodule (CFML_FFT) FFTGen
Err_CFML%Msg="FFT7D@CFML_FFT: Error in FFT!"
end if
return
End Function Fft7D
!!--++
......@@ -306,7 +299,6 @@ Submodule (CFML_FFT) FFTGen
end if
end do
return
End Subroutine Fftn
End SubModule FFTGen
......@@ -56,7 +56,6 @@
Coord_Info%S_Dist =0.0
Coord_Info%Tr_Coo =0.0
return
End Subroutine Allocate_Coordination_Type
!!----
......@@ -112,7 +111,6 @@
Coord_Info%Natoms=0
Coord_Info%Max_Coor= 0
return
End Subroutine Deallocate_Coordination_Type
!!----
......@@ -131,7 +129,6 @@
if (allocated(pl%p) ) deallocate(pl%p)
if (allocated(pl%x) ) deallocate(pl%x)
return
End Subroutine Deallocate_Point_List
......
......@@ -328,7 +328,6 @@
R(3,1)-R(1,3), &
R(1,2)-R(2,1) /)
end if
return
End Subroutine Get_Anglen_Axis_From_RotMat
!!----
......@@ -642,7 +641,6 @@
s=sqrt(s1+s2+s3+s4)*to_deg
tor=tau
return
End Subroutine Torsion_and_Sigma
End SubModule Angle_calculations
......@@ -312,7 +312,6 @@
end do !j
end do !i
return
End Subroutine Calc_Dist_Angle
!!----
......@@ -1046,7 +1045,6 @@
end do
s=sqrt(s)/dis
return
End Subroutine Distance_and_Sigma
!!----
......@@ -1176,7 +1174,6 @@
write(unit=lun,fmt="(a,/,/,/)")
end if
return
End Subroutine P1_Dist
!!----
......
......@@ -69,7 +69,6 @@
Mt(2,3)= sin(p)*sin(t) ! w
Mt(3,3)= cos(t) !
return
End Function Matrix_Phithechi
!!----
......@@ -117,7 +116,6 @@
Mt(2,3)=-sin(p) ! w
Mt(3,3)= cos(p) !
return
End Function Matrix_Rx
!!----
......@@ -165,7 +163,6 @@
Mt(2,3)= 0.0 ! w
Mt(3,3)= cos(p) !
return
End Function Matrix_Ry
!!----
......@@ -213,7 +210,6 @@
Mt(2,3)= 0.0 ! w
Mt(3,3)= 1.0 !
return
End Function Matrix_Rz
!!---- Pure Module Function Set_Rotation_Matrix(ang) Result(Rot)
......@@ -308,7 +304,6 @@
if(present(ang)) ang=phi
if(present(w)) w=vu
end if
return
End Subroutine Get_Matrix_moving_v_to_u
End Submodule Matrices
\ No newline at end of file
......@@ -279,7 +279,6 @@
end do
if(allocated(A%atom)) deallocate(A%atom)
if(present(debug)) close(unit=lu)
return
End Subroutine Set_New_AsymUnit
......@@ -323,7 +322,6 @@
end if
end do
return
End Subroutine Set_Orbits_Inlist
End Submodule Orbits
......@@ -6,17 +6,17 @@
!!---- in military applications.
!!----
!!---- Copyright (C) 1999-2020
!!----
!!----
!!---- Institutions:
!!---- Institut Laue-Langevin (ILL), Grenoble, FRANCE
!!---- Universidad de La Laguna (ULL), Tenerife, SPAIN
!!---- Laboratoire Leon Brillouin(LLB), Saclay, FRANCE
!!----
!!---- Authors:
!!---- Authors:
!!---- Juan Rodriguez-Carvajal (ILL)
!!---- Javier Gonzalez-Platas (ULL)
!!----
!!---- Contributors:
!!---- Contributors:
!!---- Laurent Chapon (ILL)
!!---- Marc Janoschek (Los Alamos National Laboratory, USA)
!!---- Oksana Zaharko (Paul Scherrer Institute, Switzerland)
......@@ -24,23 +24,23 @@
!!---- Eric Pellegrini (ILL)
!!---- Ross J. Angel (University of Pavia)
!!----
!!---- This library is free software; you can redistribute it and/or modify
!!---- it under the terms of the GNU Lesser General Public License as
!!---- published by the Free Software Foundation; either version 3.0 of the
!!---- This library is free software; you can redistribute it and/or modify
!!---- it under the terms of the GNU Lesser General Public License as
!!---- published by the Free Software Foundation; either version 3.0 of the
!!---- License, or (at your option) any later version.
!!----
!!---- This library is distributed in the hope that it will be useful, but
!!---- WITHOUT ANY WARRANTY; without even the implied warranty of
!!---- WITHOUT ANY WARRANTY; without even the implied warranty of
!!---- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
!!---- Lesser General Public License for more details.
!!----
!!---- You should have received a copy of the GNU Lesser General Public
!!---- License along with this library; if not, see
!!---- License along with this library; if not, see
!!---- <http://www.gnu.org/licenses/>.
!!----
!!---- MODULE: CFML_GlobalDeps (Windows version)
!!---- INFO:Precision for CrysFML library and Operating System information
!!---- All the global variables defined in this module are implicitly
!!---- All the global variables defined in this module are implicitly
!!---- public.
!!----
!!----
......@@ -137,7 +137,6 @@ Module CFML_GlobalDeps
inquire(file=trim(linea)//'.' , exist=info)
end select
return
End Function Directory_Exists
!!----
......@@ -153,7 +152,6 @@ Module CFML_GlobalDeps
Err_CFML%nl=0
Err_CFML%Txt=" "
return
End Subroutine Clear_Error
!!----
......@@ -168,7 +166,6 @@ Module CFML_GlobalDeps
CFML_DEBUG=state
return
End Subroutine Set_CFML_DEBUG
End Module CFML_GlobalDeps
......@@ -6,17 +6,17 @@
!!---- in military applications.
!!----
!!---- Copyright (C) 1999-2020
!!----
!!----
!!---- Institutions:
!!---- Institut Laue-Langevin (ILL), Grenoble, FRANCE
!!---- Universidad de La Laguna (ULL), Tenerife, SPAIN
!!---- Laboratoire Leon Brillouin(LLB), Saclay, FRANCE
!!----
!!---- Authors:
!!---- Authors:
!!---- Juan Rodriguez-Carvajal (ILL)
!!---- Javier Gonzalez-Platas (ULL)
!!----
!!---- Contributors:
!!---- Contributors:
!!---- Laurent Chapon (ILL)
!!---- Marc Janoschek (Los Alamos National Laboratory, USA)
!!---- Oksana Zaharko (Paul Scherrer Institute, Switzerland)
......@@ -24,23 +24,23 @@
!!---- Eric Pellegrini (ILL)
!!---- Ross J. Angel (University of Pavia)
!!----
!!---- This library is free software; you can redistribute it and/or modify
!!---- it under the terms of the GNU Lesser General Public License as
!!---- published by the Free Software Foundation; either version 3.0 of the
!!---- This library is free software; you can redistribute it and/or modify
!!---- it under the terms of the GNU Lesser General Public License as
!!---- published by the Free Software Foundation; either version 3.0 of the
!!---- License, or (at your option) any later version.
!!----
!!---- This library is distributed in the hope that it will be useful, but
!!---- WITHOUT ANY WARRANTY; without even the implied warranty of
!!---- WITHOUT ANY WARRANTY; without even the implied warranty of
!!---- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
!!---- Lesser General Public License for more details.
!!----
!!---- You should have received a copy of the GNU Lesser General Public
!!---- License along with this library; if not, see
!!---- License along with this library; if not, see
!!---- <http://www.gnu.org/licenses/>.
!!----
!!---- MODULE: CFML_GlobalDeps (Windows version)
!!---- INFO:Precision for CrysFML library and Operating System information
!!---- All the global variables defined in this module are implicitly
!!---- All the global variables defined in this module are implicitly
!!---- public.
!!----
!!----
......@@ -141,7 +141,6 @@ Module CFML_GlobalDeps
inquire(file=trim(linea)//'.' , exist=info)
end select
return
End Function Directory_Exists
!!----
......@@ -157,7 +156,6 @@ Module CFML_GlobalDeps
Err_CFML%nl=0
Err_CFML%Txt=" "
return
End Subroutine Clear_Error
!!----
......@@ -172,7 +170,6 @@ Module CFML_GlobalDeps
CFML_DEBUG=state
return
End Subroutine Set_CFML_DEBUG
End Module CFML_GlobalDeps
......@@ -6,17 +6,17 @@
!!---- in military applications.
!!----
!!---- Copyright (C) 1999-2020
!!----
!!----
!!---- Institutions:
!!---- Institut Laue-Langevin (ILL), Grenoble, FRANCE
!!---- Universidad de La Laguna (ULL), Tenerife, SPAIN
!!---- Laboratoire Leon Brillouin(LLB), Saclay, FRANCE
!!----
!!---- Authors:
!!---- Authors:
!!---- Juan Rodriguez-Carvajal (ILL)
!!---- Javier Gonzalez-Platas (ULL)
!!----
!!---- Contributors:
!!---- Contributors:
!!---- Laurent Chapon (ILL)
!!---- Marc Janoschek (Los Alamos National Laboratory, USA)
!!---- Oksana Zaharko (Paul Scherrer Institute, Switzerland)
......@@ -24,23 +24,23 @@
!!---- Eric Pellegrini (ILL)
!!---- Ross J. Angel (University of Pavia)
!!----
!!---- This library is free software; you can redistribute it and/or modify
!!---- it under the terms of the GNU Lesser General Public License as
!!---- published by the Free Software Foundation; either version 3.0 of the
!!---- This library is free software; you can redistribute it and/or modify
!!---- it under the terms of the GNU Lesser General Public License as
!!---- published by the Free Software Foundation; either version 3.0 of the
!!---- License, or (at your option) any later version.
!!----
!!---- This library is distributed in the hope that it will be useful, but
!!---- WITHOUT ANY WARRANTY; without even the implied warranty of
!!---- WITHOUT ANY WARRANTY; without even the implied warranty of
!!---- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
!!---- Lesser General Public License for more details.
!!----
!!---- You should have received a copy of the GNU Lesser General Public
!!---- License along with this library; if not, see
!!---- License along with this library; if not, see
!!---- <http://www.gnu.org/licenses/>.
!!----
!!---- MODULE: CFML_GlobalDeps (Windows version)
!!---- INFO:Precision for CrysFML library and Operating System information
!!---- All the global variables defined in this module are implicitly
!!---- All the global variables defined in this module are implicitly
!!---- public.
!!----
!!----
......@@ -137,7 +137,6 @@ Module CFML_GlobalDeps
inquire(file=trim(linea)//'.' , exist=info)
end select
return
End Function Directory_Exists
!!----
......@@ -153,7 +152,6 @@ Module CFML_GlobalDeps
Err_CFML%nl=0
Err_CFML%Txt=" "
return
End Subroutine Clear_Error
!!----
......@@ -168,7 +166,6 @@ Module CFML_GlobalDeps
CFML_DEBUG=state
return
End Subroutine Set_CFML_DEBUG
End Module CFML_GlobalDeps
......@@ -6,17 +6,17 @@
!!---- in military applications.
!!----
!!---- Copyright (C) 1999-2020
!!----
!!----
!!---- Institutions:
!!---- Institut Laue-Langevin (ILL), Grenoble, FRANCE
!!---- Universidad de La Laguna (ULL), Tenerife, SPAIN
!!---- Laboratoire Leon Brillouin(LLB), Saclay, FRANCE
!!----
!!---- Authors:
!!---- Authors:
!!---- Juan Rodriguez-Carvajal (ILL)
!!---- Javier Gonzalez-Platas (ULL)
!!----
!!---- Contributors:
!!---- Contributors:
!!---- Laurent Chapon (ILL)
!!---- Marc Janoschek (Los Alamos National Laboratory, USA)
!!---- Oksana Zaharko (Paul Scherrer Institute, Switzerland)
......@@ -24,24 +24,24 @@
!!---- Eric Pellegrini (ILL)
!!---- Ross J. Angel (University of Pavia)
!!----
!!---- This library is free software; you can redistribute it and/or modify
!!---- it under the terms of the GNU Lesser General Public License as
!!---- published by the Free Software Foundation; either version 3.0 of the
!!---- This library is free software; you can redistribute it and/or modify
!!---- it under the terms of the GNU Lesser General Public License as
!!---- published by the Free Software Foundation; either version 3.0 of the
!!---- License, or (at your option) any later version.
!!----
!!---- This library is distributed in the hope that it will be useful, but
!!---- WITHOUT ANY WARRANTY; without even the implied warranty of