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https://github.com/pfloos/quack
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bug in makefile debug
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96254cd22d
commit
7af5a35157
@ -2,6 +2,9 @@ default:
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ninja
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make -C ..
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clean:
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ninja -t clean
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debug:
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ninja
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ninja -t clean
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make -C .. debug
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@ -2,6 +2,9 @@ default:
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ninja
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make -C ..
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clean:
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ninja -t clean
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debug:
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ninja
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ninja -t clean
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make -C .. debug
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@ -2,6 +2,9 @@ default:
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ninja
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make -C ..
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clean:
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ninja -t clean
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debug:
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ninja
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ninja -t clean
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make -C .. debug
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@ -2,6 +2,9 @@ default:
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ninja
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make -C ..
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clean:
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ninja -t clean
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debug:
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ninja
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ninja -t clean
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make -C .. debug
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@ -2,6 +2,9 @@ default:
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ninja
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make -C ..
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clean:
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ninja -t clean
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debug:
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ninja
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ninja -t clean
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make -C .. debug
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@ -2,6 +2,9 @@ default:
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ninja
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make -C ..
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clean:
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ninja -t clean
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debug:
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ninja
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ninja -t clean
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make -C .. debug
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@ -2,6 +2,9 @@ default:
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ninja
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make -C ..
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clean:
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ninja -t clean
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debug:
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ninja
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ninja -t clean
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make -C .. debug
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@ -2,6 +2,9 @@ default:
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ninja
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make -C ..
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clean:
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ninja -t clean
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debug:
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ninja
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ninja -t clean
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make -C .. debug
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@ -2,6 +2,9 @@ default:
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ninja
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make -C ..
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clean:
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ninja -t clean
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debug:
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ninja
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ninja -t clean
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make -C .. debug
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@ -2,6 +2,9 @@ default:
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ninja
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make -C ..
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clean:
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ninja -t clean
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debug:
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ninja
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ninja -t clean
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make -C .. debug
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@ -1,4 +1,4 @@
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subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex)
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subroutine US51_lda_exchange_energy(nGrid,weight,rho,ExLDA)
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use xc_f90_lib_m
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@ -15,41 +15,40 @@ subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex)
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! Local variables
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integer(8) :: nGri8
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integer :: iG
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double precision :: alpha,r,alphaw,a2,b2,c2,a1,b1,c1
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double precision :: r
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double precision,allocatable :: Ex(:)
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TYPE(xc_f90_func_t) :: xc_func
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TYPE(xc_f90_func_info_t) :: xc_info
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integer :: func_id = 1
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! Output variables
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double precision :: Ex
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double precision :: ExLDA
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! Cxw2 parameters for He N->N+1
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! a2 = 0.135068d0
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! b2 = -0.00774769d0
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! c2 = -0.0278205d0
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! Memory allocation
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nGri8 = int(nGrid,8)
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print*,nGri8
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allocate(Ex(nGrid))
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! Cxw1 parameters for He N->N-1
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! a1 = 0.420243d0
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! b1 = 0.0700561d0
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! c1 = -0.288301d0
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call xc_f90_func_init(xc_func, func_id, XC_POLARIZED)
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xc_info = xc_f90_func_get_info(xc_func)
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call xc_f90_lda_exc(xc_func, nGri8, rho(1), Ex(1))
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! Cx coefficient for Slater LDA exchange
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ExLDA = 0d0
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alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
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! do iG=1,nGrid
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! alphaw = alpha*(1d0 - wEns(2)*(1d0 - wEns(2))*(a1 + b1*(wEns(2) - 0.5d0) + c1*(wEns(2) - 0.5d0)**2))
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! Compute LDA exchange energy
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! write(*,"(F8.6,1X,F9.6)") rho(iG), Ex(iG)
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Ex = 0d0
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do iG=1,nGrid
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! ExLDA = ExLDA + weight(iG)*Ex(iG)
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r = max(0d0,rho(iG))
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! enddo
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if(r > threshold) then
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call xc_f90_func_end(xc_func)
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Ex = Ex + weight(iG)*alpha*r**(4d0/3d0)
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endif
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enddo
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end subroutine US51_lda_exchange_energy
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@ -24,7 +24,7 @@ if not DEBUG:
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compile_gfortran_mac = """
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FC = gfortran
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AR = libtool
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FFLAGS = -I$IDIR -J$IDIR -Wall -Wno-unused -Wno-unused-dummy-argument -O3
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FFLAGS = -I$IDIR -J$IDIR -fbacktrace -g -Wall -Wno-unused -Wno-unused-dummy-argument -O3
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CC = gcc
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CXX = g++
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LAPACK=-lblas -llapack
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@ -34,7 +34,7 @@ else:
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compile_gfortran_mac = """
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FC = gfortran
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AR = libtool
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FFLAGS = -I$IDIR -J$IDIR -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
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FFLAGS = -I$IDIR -J$IDIR -fbacktrace -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
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CC = gcc
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CXX = g++
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LAPACK=-lblas -llapack
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@ -133,6 +133,7 @@ rule install_qcaml
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command = cd $QUACK_ROOT/qcaml-tools ; ./install_qcaml.sh
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pool = console
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description = Installing QCaml
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generator = true
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build $QUACK_ROOT/qcaml-tools/qcaml/README.md: install_qcaml
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generator = true
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@ -256,8 +257,11 @@ def create_makefile(directory):
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ninja
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make -C ..
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clean:
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ninja -t clean
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debug:
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ninja
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ninja -t clean
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make -C .. debug
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""")
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@ -2,6 +2,9 @@ default:
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ninja
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make -C ..
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clean:
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ninja -t clean
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debug:
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ninja
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ninja -t clean
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make -C .. debug
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