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https://github.com/pfloos/quack
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makefile
This commit is contained in:
parent
4983c8c16b
commit
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35
input/basis
35
input/basis
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@ -1,30 +1,9 @@
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1 6
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S 8
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1 17880.0000000 0.0007380
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2 2683.0000000 0.0056770
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3 611.5000000 0.0288830
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4 173.5000000 0.1085400
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5 56.6400000 0.2909070
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6 20.4200000 0.4483240
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7 7.8100000 0.2580260
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8 1.6530000 0.0150630
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S 8
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1 17880.0000000 -0.0001720
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2 2683.0000000 -0.0013570
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3 611.5000000 -0.0067370
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4 173.5000000 -0.0276630
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5 56.6400000 -0.0762080
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6 20.4200000 -0.1752270
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7 7.8100000 -0.1070380
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8 1.6530000 0.5670500
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1 3
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S 3
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1 38.3600000 0.0238090
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2 5.7700000 0.1548910
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3 1.2400000 0.4699870
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S 1
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1 0.4869000 1.0000000
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P 3
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1 28.3900000 0.0460870
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2 6.2700000 0.2401810
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3 1.6950000 0.5087440
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1 0.2976000 1.0000000
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P 1
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1 0.4317000 1.0000000
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D 1
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1 2.2020000 1.0000000
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1 1.2750000 1.0000000
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@ -13,6 +13,6 @@
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# G0W0 evGW qsGW
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F F F
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# G0T0 evGT qsGT
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F F F
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T F F
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# MCMP2
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F
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@ -1,4 +1,4 @@
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# nAt nEla nElb nCore nRyd
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1 5 5 0 0
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1 1 1 0 0
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# Znuc x y z
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Ne 0.0 0.0 0.0
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He 0.0 0.0 0.0
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@ -1,3 +1,3 @@
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1
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Ne 0.0000000000 0.0000000000 0.0000000000
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He 0.0000000000 0.0000000000 0.0000000000
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35
input/weight
35
input/weight
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@ -1,30 +1,9 @@
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1 6
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S 8
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1 17880.0000000 0.0007380
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2 2683.0000000 0.0056770
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3 611.5000000 0.0288830
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4 173.5000000 0.1085400
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5 56.6400000 0.2909070
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6 20.4200000 0.4483240
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7 7.8100000 0.2580260
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8 1.6530000 0.0150630
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S 8
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1 17880.0000000 -0.0001720
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2 2683.0000000 -0.0013570
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3 611.5000000 -0.0067370
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4 173.5000000 -0.0276630
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5 56.6400000 -0.0762080
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6 20.4200000 -0.1752270
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7 7.8100000 -0.1070380
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8 1.6530000 0.5670500
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1 3
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S 3
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1 38.3600000 0.0238090
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2 5.7700000 0.1548910
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3 1.2400000 0.4699870
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S 1
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1 0.4869000 1.0000000
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P 3
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1 28.3900000 0.0460870
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2 6.2700000 0.2401810
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3 1.6950000 0.5087440
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1 0.2976000 1.0000000
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P 1
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1 0.4317000 1.0000000
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D 1
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1 2.2020000 1.0000000
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1 1.2750000 1.0000000
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@ -45,10 +45,10 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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do c=nO+1,nBas-nR
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do d=c,nBas-nR
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cd = cd + 1
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rho1(p,i,ab) = rho1(p,i,ab) + ERI(p,i,c,d)*X1(cd,ab)
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! rho1(p,i,ab) = rho1(p,i,ab) &
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! + (ERI(p,i,c,d) + ERI(p,i,d,c))*X1(cd,ab) &
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! /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d)))
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! rho1(p,i,ab) = rho1(p,i,ab) + ERI(p,i,c,d)*X1(cd,ab)
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rho1(p,i,ab) = rho1(p,i,ab) &
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+ (ERI(p,i,c,d) + ERI(p,i,d,c))*X1(cd,ab) &
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/sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d)))
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end do
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end do
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@ -56,10 +56,10 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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do k=nC+1,nO
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do l=k,nO
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kl = kl + 1
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rho1(p,i,ab) = rho1(p,i,ab) + ERI(p,i,k,l)*Y1(kl,ab)
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! rho1(p,i,ab) = rho1(p,i,ab) &
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! + (ERI(p,i,k,l) + ERI(p,i,l,k))*Y1(kl,ab) &
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! /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l)))
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! rho1(p,i,ab) = rho1(p,i,ab) + ERI(p,i,k,l)*Y1(kl,ab)
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rho1(p,i,ab) = rho1(p,i,ab) &
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+ (ERI(p,i,k,l) + ERI(p,i,l,k))*Y1(kl,ab) &
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/sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l)))
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end do
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end do
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@ -113,8 +113,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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do c=nO+1,nBas-nR
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do d=c+1,nBas-nR
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cd = cd + 1
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rho1(p,i,ab) = rho1(p,i,ab) + (ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab)
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! *3d0/2d0*sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d)))
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rho1(p,i,ab) = rho1(p,i,ab) + (2d0+1d0/sqrt(2d0))*(ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab)
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end do
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end do
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@ -122,8 +121,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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do k=nC+1,nO
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do l=k+1,nO
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kl = kl + 1
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rho1(p,i,ab) = rho1(p,i,ab) + (ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab)
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! *3d0/2d0/sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l)))
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rho1(p,i,ab) = rho1(p,i,ab) + (2d0+1d0/sqrt(2d0))*(ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab)
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end do
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end do
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@ -3,19 +3,19 @@ BDIR =../../bin
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ODIR = obj
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OODIR = ../IntPak/obj
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SDIR =.
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FC = gfortran -I$(IDIR) -Wall -g -Wno-unused -Wno-unused-dummy-argument
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FC = gfortran -I$(IDIR) -Wall
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ifeq ($(DEBUG),1)
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FFLAGS = -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
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else
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FFLAGS = -O3
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endif
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ifeq ($(PROFIL),1)
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FC += -p -fno-inline
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endif
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##ifeq ($(PROFIL),1)
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## FC += -p -fno-inline
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##endif
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LIBS = -lc++ ../../lib/*.a
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LIBS += -lblas -llapack
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LIBS = ../../lib/*.a
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LIBS += -lblas -llapack -lc++
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SRCF90 = $(wildcard *.f90)
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