Révision 3
| src/egrad_LEPS.f90 (revision 3) | ||
|---|---|---|
| 1 |
SUBROUTINE egrad_LEPS(nat,e,geom,grad) |
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| 2 |
! This program computes the ernergy and gradien in cartesian coordinates |
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| 3 |
! for the cartesian geometry Geom |
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IMPLICIT NONE |
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integer, parameter :: KINT = kind(1) |
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integer, parameter :: KREAL = kind(1.0d0) |
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! Number of atoms |
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INTEGER(KINT), INTENT(IN) :: Nat |
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! Input geometry |
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REAL(KREAL), INTENT(IN) :: Geom(Nat,3) |
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! output energy and gradient |
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REAL(KREAL), INTENT(OUT) :: E,grad(Nat*3) |
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! Bohr --> Angstr |
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real(KREAL), parameter :: BOHR = 0.52917726D+00 |
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! |
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| 20 |
! Parameters to define the surface |
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INTEGER(KINT), DIMENSION(6), PARAMETER :: IECOEF = (/-1,9,-45,45,-9,1/) |
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INTEGER(KINT), DIMENSION(6), PARAMETER :: ISCOEF = (/-3,-2,-1,1,2,3/) |
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REAL(KREAL), PARAMETER :: hh=0.001d0 |
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! Variables |
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| 26 |
INTEGER(KINT) :: i,j,iat,jat |
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REAL(KREAL), ALLOCATABLE :: Xyztmp(:,:),GradTmp(:,:) |
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REAL(KREAL) :: xp,yp |
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CHARACTER(132) :: Line |
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LOGICAL :: Debug |
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real(KREAL), parameter :: zero = 0.0_KREAL, one = 1.0_KREAL |
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REAL(KREAL), external :: ELEPS_xyz |
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INTERFACE |
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function valid(string) result (isValid) |
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CHARACTER(*), intent(in) :: string |
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logical :: isValid |
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END function VALID |
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END INTERFACE |
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debug=valid('egrad_leps')
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| 46 |
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if (debug) WRITE(*,*) '================ Entering Egrad_leps ===================' |
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if (debug) THEN |
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WRITE(*,*) "Cartesian Geometry" |
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DO I=1,Nat |
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WRITE(*,'(1X,I5,3(1X,F12.6))') I,Geom(i,1:3) |
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END DO |
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END IF |
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| 54 |
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ALLOCATE(XyZTmp(Nat,3),GradTmp(Nat,3)) |
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e=ELEPS_xyz(nat,Geom) |
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! We now calculate the gradients using numerical derivatives |
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Grad=0.d0 |
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GradTmp=0.d0 |
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do iat=1,3 |
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do jat=1,nat |
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xyztmp=geom |
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do i=1,6 |
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xyztmp(jat,iat)=geom(jat,iat)+ISCoef(i)*hh |
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gradTmp(jat,iat)=gradTmp(jat,iat)+IECoef(i)*ELEPS_xyz(nat,xyztmp) |
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end do |
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end do |
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end do |
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gradTmp=gradTmp/(60.*hh) |
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do iat=1,nat |
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grad(3*iat-2:3*iat)=gradTmp(iat,1:3) |
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end do |
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if (debug) THEN |
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WRITE(*,*) "Cartesian gradient " |
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DO I=1,Nat |
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WRITE(*,'(1X,I5,3(1X,F12.6))') I,Gradtmp(i,1:3) |
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| 80 |
END DO |
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| 81 |
END IF |
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| 83 |
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| 84 |
deallocate(xyztmp,gradTmp) |
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if (debug) WRITE(*,*) '================ Exiting Egrad_leps ===================' |
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! ====================================================================== |
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end |
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| 91 |
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| 92 |
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| 94 |
function ELEPS_xyz(natoms,Xyz) |
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use Path_module, only : order |
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| 97 |
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IMPLICIT NONE |
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integer, parameter :: KINT = kind(1) |
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integer, parameter :: KREAL = kind(1.0d0) |
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| 102 |
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INTEGER(KINT) ,INTENT(IN) :: natoms |
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REAL(KREAL) ,INTENT(IN) :: Xyz(natoms,3) |
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REAL(KREAL) :: ELEPS_xyz |
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INTEGER(KINT) :: i |
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REAL(KREAL) :: rAB, rBC, rAC |
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REAL(KREAL), PARAMETER :: a=0.05, b=0.30, c=0.05 |
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REAL(KREAL), PARAMETER :: dAB=4.746, dBC=4.747, dAC=3.445 |
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REAL(KREAL), PARAMETER :: r0=0.742, alpha=1.942 |
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REAL(KREAL) :: Qbc,QAc,Qab,Jab,Jbc,Jac |
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Real(KREAL), Parameter :: autoA=0.52917715d0,autoeV=27.21183d0 |
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rAB=0. |
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rAC=0. |
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rBC=0. |
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do i=1,3 |
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rBC=rBC+(xyz(Order(3),i)-xyz(order(2),i))**2 |
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rAB=rAB+(xyz(order(1),i)-xyz(order(2),i))**2 |
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rAC=rAC+(xyz(order(1),i)-xyz(order(3),i))**2 |
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| 125 |
end do |
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| 126 |
rAB=sqrt(rAB) |
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rBC=sqrt(rBC) |
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rAC=sqrt(rAC) |
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| 129 |
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| 130 |
! For consistency with previous articles : rAC is constrained to be 3.742 |
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rAC=3.742 |
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| 133 |
Qab = dab*(1.5*exp(-2*alpha*(rAB-r0))-exp(-alpha*(rAB-r0)))/(2+2*a) |
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Qbc = dbc*(1.5*exp(-2*alpha*(rBC-r0))-exp(-alpha*(rBC-r0)))/(2+2*b) |
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Qac = dac*(1.5*exp (-2*alpha*(rAC-r0))-exp(-alpha*(rAC-r0)))/(2+2*c) |
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Jab = dab*(exp(-2*alpha*(rAB-r0))-6*exp(-alpha*(rAB-r0)))/(4+4*a) |
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Jbc = dbc*(exp(-2*alpha*(rBC-r0))-6*exp(-alpha*(rBC-r0)))/(4+4*b) |
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Jac = dac*(exp(-2*alpha*(rAC-r0))-6*exp(-alpha*(rAC-r0)))/(4+4*c) |
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| 139 |
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| 140 |
! V(x,y) = Qab(x)+Qbc(y)+Qac(rac)-sqrt(Jab(x)**2+Jbc(y)**2+Jac(x)**2-Jab(x)*Jbc(y)-Jbc(y)*Jac(rac)-Jab(x)*Jac(rac)) |
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| 141 |
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| 142 |
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| 143 |
ELEPS_xyz=(Qab+Qbc+Qac-sqrt(Jab**2+Jbc**2+Jac**2-Jab*Jbc-Jbc*Jac-Jab*Jac))/autoeV |
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| 144 |
|
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| 145 |
return |
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| 146 |
end function ELEPS_xyz |
|
| src/Makefile (revision 3) | ||
|---|---|---|
| 5 | 5 |
# You might also have to edit the location of |
| 6 | 6 |
# some libraries (like mkl for ifort) |
| 7 | 7 |
|
| 8 |
Machine=arqg
|
|
| 8 |
Machine=gfortran
|
|
| 9 | 9 |
|
| 10 | 10 |
########################################### |
| 11 | 11 |
# # |
| ... | ... | |
| 13 | 13 |
# # |
| 14 | 14 |
########################################### |
| 15 | 15 |
ifeq ($(Machine),ifort) |
| 16 |
# Flags for Ifort |
|
| 17 |
COMP=/opt/intel/fc/9.1.036/bin/ifort |
|
| 18 |
F90=${COMP}
|
|
| 19 |
LINK=${COMP} -Vaxlib -L/usr/lib/ -L/opt/intel/mkl/8.1/lib/32/ -lguide -lpthread -lmkl_lapack -lmkl_ia32 -lmkl
|
|
| 16 |
# Flags for arq Ifort |
|
| 17 |
COMP=ifort |
|
| 18 |
#F90=${COMP} -g -check bounds -check format -check uninit -traceback
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|
| 19 |
F90=${COMP} -g -traceback
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|
| 20 |
F77=${F90}
|
|
| 21 |
#F90=${COMP}
|
|
| 22 |
LIBMATH= -L/opt/intel/Compiler/11.1/064/mkl/lib/64 \ |
|
| 23 |
-Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \ |
|
| 24 |
-lmkl_core -Wl,--end-group |
|
| 25 |
LINK=${COMP} -lguide -lpthread -L/usr/lib/
|
|
| 20 | 26 |
FreeF=-FR |
| 21 | 27 |
endif |
| 22 | 28 |
|
| 29 |
|
|
| 23 | 30 |
ifeq ($(Machine),g95) |
| 24 | 31 |
# Flags for g95 |
| 25 |
COMP=g95 -g -save-temps -Wall -fbounds-check
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|
| 32 |
COMP=g95 -g -Wall -fbounds-check |
|
| 26 | 33 |
#COMP=g95 -fbounds-check -g -ftrace=full -ftrace=frame -save-temps |
| 27 | 34 |
F90=${COMP}
|
| 28 | 35 |
F77=${COMP}
|
| 29 |
LINK=${COMP} -L/usr/lib/ -llapack -lblas
|
|
| 36 |
LIBMATH= -llapack -lblas |
|
| 37 |
LINK=${COMP} -L/usr/lib/
|
|
| 30 | 38 |
FreeF=-ffree-form |
| 31 | 39 |
endif |
| 32 | 40 |
|
| 33 | 41 |
ifeq ($(Machine),gfortran) |
| 34 | 42 |
# Flags for gfortran |
| 35 |
COMP=gfortran -fbounds-check -pedantic -std=gnu
|
|
| 43 |
COMP=gfortran -pedantic -std=gnu |
|
| 36 | 44 |
#COMP=g95 -fbounds-check -g -ftrace=full -ftrace=frame -save-temps |
| 37 | 45 |
F90=${COMP}
|
| 38 | 46 |
F77=${COMP}
|
| 39 |
LINK=${COMP} -L/usr/lib/ -llapack -lblas
|
|
| 47 |
LIBMATH= -llapack -lblas |
|
| 48 |
LINK=${COMP} -L/usr/lib/
|
|
| 40 | 49 |
FreeF=-ffree-form |
| 41 | 50 |
endif |
| 42 | 51 |
|
| ... | ... | |
| 46 | 55 |
COMP=pgf90 |
| 47 | 56 |
FLAGS= -mp -fast -Kieee -fastsse -tpp7 -Mipa=fast |
| 48 | 57 |
F90=$(COMP) -c $(FLAGS) |
| 49 |
LINK=pgf90 $(FLAGS) -L/usr/local/pgi/linux86/6.2/lib -llapack -lblas -lpthread |
|
| 58 |
LIBMATH= -llapack -lblas |
|
| 59 |
LINK=${COMP} $(FLAGS) -L/usr/local/pgi/linux86/6.2/lib -lpthread
|
|
| 50 | 60 |
FreeF=-Mfree |
| 51 | 61 |
endif |
| 52 | 62 |
|
| ... | ... | |
| 54 | 64 |
# Flags for PathScale |
| 55 | 65 |
COMP=/softs/pathscale/bin/pathf90 |
| 56 | 66 |
F90=${COMP}
|
| 57 |
LINK=${COMP} -L/usr/lib/ -llapack -lblas
|
|
| 67 |
LIBMATH= -llapack -lblas |
|
| 68 |
LINK=${COMP} -L/usr/lib/
|
|
| 58 | 69 |
FreeF=-FR |
| 59 | 70 |
endif |
| 60 | 71 |
|
| ... | ... | |
| 62 | 73 |
# Flags for Xlf |
| 63 | 74 |
COMP=xlf |
| 64 | 75 |
F90=${COMP}
|
| 65 |
LINK=${COMP} -L/usr/lib/ -llapack -lblas
|
|
| 76 |
LIBMATH= -llapack -lblas |
|
| 77 |
LINK=${COMP} -L/usr/lib/
|
|
| 66 | 78 |
FreeF=-qfree |
| 67 | 79 |
endif |
| 68 | 80 |
|
| ... | ... | |
| 100 | 112 |
COMP=ifort |
| 101 | 113 |
F90=${COMP}
|
| 102 | 114 |
F77=${COMP}
|
| 103 |
LINK=${COMP} -lguide -lpthread
|
|
| 115 |
LIBMATH= -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \ |
|
| 116 |
-lmkl_core -Wl,--end-group |
|
| 117 |
LINK=${COMP} -lguide -lpthread
|
|
| 104 | 118 |
FreeF=-FR |
| 105 | 119 |
endif |
| 106 | 120 |
|
| ... | ... | |
| 139 | 153 |
F90=${COMP} -g -check all -traceback
|
| 140 | 154 |
F77=${F90}
|
| 141 | 155 |
#F90=${COMP}
|
| 142 |
LINK=${COMP} -lguide -lpthread -L/usr/lib/ \
|
|
| 143 |
-L/opt/intel/Compiler/11.1/064/mkl/lib/64 \ |
|
| 156 |
LIBMATH= -L/opt/intel/Compiler/11.1/064/mkl/lib/64 \ |
|
| 144 | 157 |
-Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \ |
| 145 |
-lmkl_core -Wl,--end-group -lpthread |
|
| 158 |
-lmkl_core -Wl,--end-group |
|
| 159 |
LINK=${COMP} -lguide -lpthread -L/usr/lib/
|
|
| 146 | 160 |
FreeF=-FR |
| 147 | 161 |
endif |
| 148 | 162 |
|
| ... | ... | |
| 152 | 166 |
F90=${COMP}
|
| 153 | 167 |
F77=${F90}
|
| 154 | 168 |
#F90=${COMP}
|
| 155 |
LINK=${COMP} -L/usr/lib/ -llapack -lblas
|
|
| 169 |
F90=${COMP}
|
|
| 170 |
LIBMATH= -llapack -lblas |
|
| 171 |
LINK=${COMP} -L/usr/lib/
|
|
| 156 | 172 |
FreeF=-ffree-form |
| 157 | 173 |
endif |
| 158 | 174 |
|
| ... | ... | |
| 170 | 186 |
F90=${COMP} -g -check all -traceback
|
| 171 | 187 |
F77=${F90}
|
| 172 | 188 |
#F90=${COMP}
|
| 173 |
LINK=${COMP} -L/softs/intel/v12.0.084/mkl/lib/intel64 \
|
|
| 174 |
-L/softs/intel/v12.0.084/lib/intel64 -L/usr/lib \
|
|
| 189 |
LIBMATH= -L/softs/intel/v12.0.084/mkl/lib/intel64 \
|
|
| 190 |
-L/softs/intel/v12.0.084/lib/intel64 -L/usr/lib \ |
|
| 175 | 191 |
-Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \ |
| 176 | 192 |
-lmkl_core -Wl,--end-group |
| 193 |
LINK=${COMP}
|
|
| 177 | 194 |
FreeF=-FR |
| 178 | 195 |
endif |
| 179 | 196 |
|
| ... | ... | |
| 184 | 201 |
F90=${COMP} -g -check all -traceback
|
| 185 | 202 |
F77=${F90}
|
| 186 | 203 |
#F90=${COMP}
|
| 187 |
LINK=${COMP} -lguide -lpthread -L/usr/lib/ \
|
|
| 188 |
-L/softs/intel/v11.1.069/mkl/lib/em64t \ |
|
| 204 |
LIBMATH= -L/softs/intel/v11.1.069/mkl/lib/em64t \ |
|
| 189 | 205 |
-Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \ |
| 190 |
-lmkl_core -Wl,--end-group -lpthread |
|
| 206 |
-lmkl_core -Wl,--end-group |
|
| 207 |
LINK=${COMP} -lguide -lpthread -L/usr/lib/
|
|
| 191 | 208 |
FreeF=-FR |
| 192 | 209 |
endif |
| 193 | 210 |
|
| 194 |
|
|
| 195 |
ifeq ($(Machine),duo) |
|
| 196 |
# Flags for DUO Ifort |
|
| 197 |
COMP=/opt/intel/fc/9.1.037/bin/ifort |
|
| 198 |
#F90=${COMP} -g -check all
|
|
| 199 |
F90=${COMP}
|
|
| 200 |
LINK=${COMP} -Vaxlib -L/usr/lib/ -L/opt/intel/mkl/8.1/lib/32/ -lguide -lpthread -lmkl_lapack64 -lmkl
|
|
| 201 |
FreeF=-FR |
|
| 202 |
endif |
|
| 203 |
|
|
| 204 |
ifeq ($(Machine),commander) |
|
| 205 |
# Flags for Commander Ifort |
|
| 206 |
COMP=/opt/intel/fc/9.0/bin/ifort |
|
| 207 |
#F90=${COMP} -g -check all
|
|
| 208 |
F90=${COMP}
|
|
| 209 |
LINK=${COMP} -Vaxlib -L/usr/lib/ -L/opt/intel/mkl/8.1/lib/32/ -lguide -lpthread -lmkl_lapack -lmkl_ia32 -lmkl
|
|
| 210 |
FreeF=-FR |
|
| 211 |
endif |
|
| 212 |
|
|
| 213 |
Version=1.0 |
|
| 214 |
|
|
| 215 |
|
|
| 216 | 211 |
############################################################### |
| 217 | 212 |
# |
| 218 | 213 |
# Help Makefile |
| ... | ... | |
| 248 | 243 |
egrad_vasp.f90 \ |
| 249 | 244 |
egrad_turbomole.f90 \ |
| 250 | 245 |
egrad_chamfre.f90 \ |
| 246 |
egrad_LEPS.f90 \ |
|
| 251 | 247 |
CalcHess.f90 \ |
| 252 | 248 |
Hupdate_all.f90 \ |
| 253 | 249 |
Hupdate_MS.f90 \ |
| ... | ... | |
| 341 | 337 |
SRCLAPACKU=$(wildcard ./lapack/util/*.f ) |
| 342 | 338 |
SRCBLAS=$(wildcard ./blas/*.f ) |
| 343 | 339 |
|
| 344 |
OBJLAPACK=$(SCRLAPACKD:.f=.o) \
|
|
| 345 |
$(SCRLAPACKU:.f=.o)
|
|
| 340 |
OBJLAPACK=$(SRCLAPACKD:.f=.o) \
|
|
| 341 |
$(SRCLAPACKU:.f=.o)
|
|
| 346 | 342 |
|
| 347 | 343 |
OBJBLAS=$(SRCBLAS:.f=.o) |
| 348 | 344 |
|
| ... | ... | |
| 355 | 351 |
ln -s ${PWD}/../utils/xyz2path ../exe/.
|
| 356 | 352 |
|
| 357 | 353 |
path: ${MODo} ${OBJ}
|
| 358 |
${LINK} -o Path.exe ${OBJ} ${MODo}
|
|
| 354 |
${LINK} -o Path.exe ${OBJ} ${MODo} ${LIBMATH}
|
|
| 359 | 355 |
@echo "" |
| 360 | 356 |
@echo "Path.exe has been created." |
| 361 | 357 |
|
| ... | ... | |
| 389 | 385 |
ar rcs ./blas/blas.a ${OBJBLAS}
|
| 390 | 386 |
|
| 391 | 387 |
clean: |
| 392 |
rm -f *~ "#"* *.s ${OBJ} ${MOD} ${MODo} ${OBJLAPACK} ${OBJBLAS}
|
|
| 388 |
rm -f *~ "#"* *.s ${OBJ} *.mod ${MODo} ${OBJLAPACK} ${OBJBLAS}
|
|
| 393 | 389 |
|
| 394 | 390 |
veryclean: clean |
| 395 | 391 |
rm -f Path.exe ./lapack/lapack.a ./blas/blas.a ../utils/xyz2scan ../utils/xyz2path |
| src/Path.f90 (revision 3) | ||
|---|---|---|
| 590 | 590 |
|
| 591 | 591 |
if (Prog.EQ.'TM') Prog="TURBOMOLE" |
| 592 | 592 |
if (Prog.EQ.'TEST2') Prog="CHAMFRE" |
| 593 |
if (Prog.EQ.'TEST3') Prog="LEPS" |
|
| 593 | 594 |
|
| 594 | 595 |
|
| 595 | 596 |
Select Case (Prog) |
| src/refsor.f90 (revision 3) | ||
|---|---|---|
| 39 | 39 |
|
| 40 | 40 |
use VarTypes |
| 41 | 41 |
|
| 42 |
interface |
|
| 43 |
|
|
| 44 |
Recursive Subroutine D_subsor (XDONT, IDEB1, IFIN1) |
|
| 45 |
|
|
| 46 |
use VarTypes |
|
| 47 |
|
|
| 48 |
IMPLICIT NONE |
|
| 49 |
|
|
| 50 |
Real(KREAL), dimension (:), Intent (InOut) :: XDONT |
|
| 51 |
Integer(KINT), Intent (In) :: IDEB1, IFIN1 |
|
| 52 |
|
|
| 53 |
Integer(KINT), Parameter :: NINS = 16 ! Max for insertion sort |
|
| 54 |
Integer(KINT) :: ICRS, IDEB, IDCR, IFIN, IMIL |
|
| 55 |
Real(KREAL) :: XPIV, XWRK |
|
| 56 |
end Subroutine D_subsor |
|
| 57 |
|
|
| 58 |
Subroutine D_inssor (XDONT) |
|
| 59 |
|
|
| 60 |
use VarTypes |
|
| 61 |
|
|
| 62 |
IMPLICIT NONE |
|
| 63 |
Real(KREAL), dimension (:), Intent (InOut) :: XDONT |
|
| 64 |
|
|
| 65 |
Integer(KINT) :: ICRS, IDCR |
|
| 66 |
Real(KREAL) :: XWRK |
|
| 67 |
|
|
| 68 |
End Subroutine D_inssor |
|
| 69 |
|
|
| 70 |
end interface |
|
| 71 |
|
|
| 42 | 72 |
Real (KREAL), Dimension (:), Intent (InOut) :: XDONT |
| 43 | 73 |
! __________________________________________________________ |
| 44 | 74 |
! |
| src/minv.f90 (revision 3) | ||
|---|---|---|
| 4 | 4 |
integer, parameter :: KINT = kind(1) |
| 5 | 5 |
integer, parameter :: KREAL = kind(1.0d0) |
| 6 | 6 |
|
| 7 |
INTEGER(KINT), INTENT(IN) :: N |
|
| 7 | 8 |
REAL(KREAL), INTENT(INOUT) :: A(N*N) |
| 8 |
INTEGER(KINT), INTENT(IN) :: N |
|
| 9 | 9 |
REAL(KREAL), INTENT(OUT) :: D |
| 10 | 10 |
|
| 11 | 11 |
|
| src/Space_all.f90 (revision 3) | ||
|---|---|---|
| 14 | 14 |
! INCLUDE 'SIZES' |
| 15 | 15 |
|
| 16 | 16 |
!MSET=mth iteration, MRESET=Maximum no. of iterations. |
| 17 |
INTEGER(KINT) :: NCoord,MRESET,MSET(NGeomF),NGeomF,IGeom |
|
| 17 |
INTEGER(KINT) :: NCoord,MRESET,NGeomF,IGeom |
|
| 18 |
INTEGER(KINT) :: MSET(NGeomF) |
|
| 18 | 19 |
!Geom=geometry with NCoord coordinates. GRAD=gradients. |
| 19 | 20 |
REAL(KREAL) :: Geom(NCoord),GRAD(NCoord) |
| 20 | 21 |
REAL(KREAL) :: Heat |
Formats disponibles : Unified diff