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quack
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bug in makefile debug

This commit is contained in:
Pierre-Francois Loos 2020-10-14 16:02:09 +02:00
parent 96254cd22d
commit 7af5a35157
14 changed files with 74 additions and 38 deletions
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5
src/ADC/Makefile
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@ -2,6 +2,9 @@ default:
ninja
make -C ..
clean:
ninja -t clean
debug:
ninja
ninja -t clean
make -C .. debug

5
src/AOtoMO/Makefile
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@ -2,6 +2,9 @@ default:
ninja
make -C ..
clean:
ninja -t clean
debug:
ninja
ninja -t clean
make -C .. debug

5
src/BasCor/Makefile
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@ -2,6 +2,9 @@ default:
ninja
make -C ..
clean:
ninja -t clean
debug:
ninja
ninja -t clean
make -C .. debug

5
src/CC/Makefile
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@ -2,6 +2,9 @@ default:
ninja
make -C ..
clean:
ninja -t clean
debug:
ninja
ninja -t clean
make -C .. debug

5
src/CI/Makefile
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@ -2,6 +2,9 @@ default:
ninja
make -C ..
clean:
ninja -t clean
debug:
ninja
ninja -t clean
make -C .. debug

5
src/HF/Makefile
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@ -2,6 +2,9 @@ default:
ninja
make -C ..
clean:
ninja -t clean
debug:
ninja
ninja -t clean
make -C .. debug

5
src/MBPT/Makefile
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@ -2,6 +2,9 @@ default:
ninja
make -C ..
clean:
ninja -t clean
debug:
ninja
ninja -t clean
make -C .. debug

5
src/MC/Makefile
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@ -2,6 +2,9 @@ default:
ninja
make -C ..
clean:
ninja -t clean
debug:
ninja
ninja -t clean
make -C .. debug

5
src/MP/Makefile
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@ -2,6 +2,9 @@ default:
ninja
make -C ..
clean:
ninja -t clean
debug:
ninja
ninja -t clean
make -C .. debug

5
src/RPA/Makefile
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@ -2,6 +2,9 @@ default:
ninja
make -C ..
clean:
ninja -t clean
debug:
ninja
ninja -t clean
make -C .. debug

47
src/eDFT/US51_lda_exchange_energy.f90
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@ -1,4 +1,4 @@
subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex)
subroutine US51_lda_exchange_energy(nGrid,weight,rho,ExLDA)
use xc_f90_lib_m
@ -15,41 +15,40 @@ subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex)
! Local variables
integer(8) :: nGri8
integer :: iG
double precision :: alpha,r,alphaw,a2,b2,c2,a1,b1,c1
double precision :: r
double precision,allocatable :: Ex(:)
TYPE(xc_f90_func_t) :: xc_func
TYPE(xc_f90_func_info_t) :: xc_info
integer :: func_id = 1
! Output variables
double precision :: Ex
double precision :: ExLDA
! Cxw2 parameters for He N->N+1
! a2 = 0.135068d0
! b2 = -0.00774769d0
! c2 = -0.0278205d0
! Memory allocation
nGri8 = int(nGrid,8)
print*,nGri8
allocate(Ex(nGrid))
! Cxw1 parameters for He N->N-1
! a1 = 0.420243d0
! b1 = 0.0700561d0
! c1 = -0.288301d0
call xc_f90_func_init(xc_func, func_id, XC_POLARIZED)
xc_info = xc_f90_func_get_info(xc_func)
call xc_f90_lda_exc(xc_func, nGri8, rho(1), Ex(1))
! Cx coefficient for Slater LDA exchange
ExLDA = 0d0
alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
! do iG=1,nGrid
! alphaw = alpha*(1d0 - wEns(2)*(1d0 - wEns(2))*(a1 + b1*(wEns(2) - 0.5d0) + c1*(wEns(2) - 0.5d0)**2))
! Compute LDA exchange energy
! write(*,"(F8.6,1X,F9.6)") rho(iG), Ex(iG)
Ex = 0d0
do iG=1,nGrid
! ExLDA = ExLDA + weight(iG)*Ex(iG)
r = max(0d0,rho(iG))
! enddo
if(r > threshold) then
call xc_f90_func_end(xc_func)
Ex = Ex + weight(iG)*alpha*r**(4d0/3d0)
endif
enddo
end subroutine US51_lda_exchange_energy

10
src/make_ninja.py
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@ -24,7 +24,7 @@ if not DEBUG:
compile_gfortran_mac = """
FC = gfortran
AR = libtool
FFLAGS = -I$IDIR -J$IDIR -Wall -Wno-unused -Wno-unused-dummy-argument -O3
FFLAGS = -I$IDIR -J$IDIR -fbacktrace -g -Wall -Wno-unused -Wno-unused-dummy-argument -O3
CC = gcc
CXX = g++
LAPACK=-lblas -llapack
@ -34,7 +34,7 @@ else:
compile_gfortran_mac = """
FC = gfortran
AR = libtool
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
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
CC = gcc
CXX = g++
LAPACK=-lblas -llapack
@ -133,6 +133,7 @@ rule install_qcaml
command = cd $QUACK_ROOT/qcaml-tools ; ./install_qcaml.sh
pool = console
description = Installing QCaml
generator = true
build $QUACK_ROOT/qcaml-tools/qcaml/README.md: install_qcaml
generator = true
@ -256,8 +257,11 @@ def create_makefile(directory):
ninja
make -C ..
clean:
ninja -t clean
debug:
ninja
ninja -t clean
make -C .. debug
""")

5
src/utils/Makefile
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@ -2,6 +2,9 @@ default:
ninja
make -C ..
clean:
ninja -t clean
debug:
ninja
ninja -t clean
make -C .. debug