diff --git a/input/basis b/input/basis index f19a2d0..6796e3b 100644 --- a/input/basis +++ b/input/basis @@ -1,30 +1,9 @@ -1 6 -S 8 - 1 17880.0000000 0.0007380 - 2 2683.0000000 0.0056770 - 3 611.5000000 0.0288830 - 4 173.5000000 0.1085400 - 5 56.6400000 0.2909070 - 6 20.4200000 0.4483240 - 7 7.8100000 0.2580260 - 8 1.6530000 0.0150630 -S 8 - 1 17880.0000000 -0.0001720 - 2 2683.0000000 -0.0013570 - 3 611.5000000 -0.0067370 - 4 173.5000000 -0.0276630 - 5 56.6400000 -0.0762080 - 6 20.4200000 -0.1752270 - 7 7.8100000 -0.1070380 - 8 1.6530000 0.5670500 +1 3 +S 3 + 1 38.3600000 0.0238090 + 2 5.7700000 0.1548910 + 3 1.2400000 0.4699870 S 1 - 1 0.4869000 1.0000000 -P 3 - 1 28.3900000 0.0460870 - 2 6.2700000 0.2401810 - 3 1.6950000 0.5087440 + 1 0.2976000 1.0000000 P 1 - 1 0.4317000 1.0000000 -D 1 - 1 2.2020000 1.0000000 - + 1 1.2750000 1.0000000 diff --git a/input/methods b/input/methods index 52e59fd..c1d2dda 100644 --- a/input/methods +++ b/input/methods @@ -13,6 +13,6 @@ # G0W0 evGW qsGW F F F # G0T0 evGT qsGT - F F F + T F F # MCMP2 F diff --git a/input/molecule b/input/molecule index edeba31..c78e87e 100644 --- a/input/molecule +++ b/input/molecule @@ -1,4 +1,4 @@ # nAt nEla nElb nCore nRyd - 1 5 5 0 0 + 1 1 1 0 0 # Znuc x y z - Ne 0.0 0.0 0.0 + He 0.0 0.0 0.0 diff --git a/input/molecule.xyz b/input/molecule.xyz index 1c70680..797b5fc 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -1,3 +1,3 @@ 1 - Ne 0.0000000000 0.0000000000 0.0000000000 + He 0.0000000000 0.0000000000 0.0000000000 diff --git a/input/weight b/input/weight index f19a2d0..6796e3b 100644 --- a/input/weight +++ b/input/weight @@ -1,30 +1,9 @@ -1 6 -S 8 - 1 17880.0000000 0.0007380 - 2 2683.0000000 0.0056770 - 3 611.5000000 0.0288830 - 4 173.5000000 0.1085400 - 5 56.6400000 0.2909070 - 6 20.4200000 0.4483240 - 7 7.8100000 0.2580260 - 8 1.6530000 0.0150630 -S 8 - 1 17880.0000000 -0.0001720 - 2 2683.0000000 -0.0013570 - 3 611.5000000 -0.0067370 - 4 173.5000000 -0.0276630 - 5 56.6400000 -0.0762080 - 6 20.4200000 -0.1752270 - 7 7.8100000 -0.1070380 - 8 1.6530000 0.5670500 +1 3 +S 3 + 1 38.3600000 0.0238090 + 2 5.7700000 0.1548910 + 3 1.2400000 0.4699870 S 1 - 1 0.4869000 1.0000000 -P 3 - 1 28.3900000 0.0460870 - 2 6.2700000 0.2401810 - 3 1.6950000 0.5087440 + 1 0.2976000 1.0000000 P 1 - 1 0.4317000 1.0000000 -D 1 - 1 2.2020000 1.0000000 - + 1 1.2750000 1.0000000 diff --git a/src/QuAcK/excitation_density_Tmatrix.f90 b/src/QuAcK/excitation_density_Tmatrix.f90 index 32e74fa..b8daed0 100644 --- a/src/QuAcK/excitation_density_Tmatrix.f90 +++ b/src/QuAcK/excitation_density_Tmatrix.f90 @@ -45,10 +45,10 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r do c=nO+1,nBas-nR do d=c,nBas-nR cd = cd + 1 - rho1(p,i,ab) = rho1(p,i,ab) + ERI(p,i,c,d)*X1(cd,ab) -! rho1(p,i,ab) = rho1(p,i,ab) & -! + (ERI(p,i,c,d) + ERI(p,i,d,c))*X1(cd,ab) & -! /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d))) +! rho1(p,i,ab) = rho1(p,i,ab) + ERI(p,i,c,d)*X1(cd,ab) + rho1(p,i,ab) = rho1(p,i,ab) & + + (ERI(p,i,c,d) + ERI(p,i,d,c))*X1(cd,ab) & + /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d))) end do end do @@ -56,10 +56,10 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r do k=nC+1,nO do l=k,nO kl = kl + 1 - rho1(p,i,ab) = rho1(p,i,ab) + ERI(p,i,k,l)*Y1(kl,ab) -! rho1(p,i,ab) = rho1(p,i,ab) & -! + (ERI(p,i,k,l) + ERI(p,i,l,k))*Y1(kl,ab) & -! /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l))) +! rho1(p,i,ab) = rho1(p,i,ab) + ERI(p,i,k,l)*Y1(kl,ab) + rho1(p,i,ab) = rho1(p,i,ab) & + + (ERI(p,i,k,l) + ERI(p,i,l,k))*Y1(kl,ab) & + /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l))) end do end do @@ -113,8 +113,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r do c=nO+1,nBas-nR do d=c+1,nBas-nR cd = cd + 1 - rho1(p,i,ab) = rho1(p,i,ab) + (ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab) -! *3d0/2d0*sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d))) + 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) end do end do @@ -122,8 +121,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r do k=nC+1,nO do l=k+1,nO kl = kl + 1 - rho1(p,i,ab) = rho1(p,i,ab) + (ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab) -! *3d0/2d0/sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l))) + 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) end do end do diff --git a/src/eDFT/Makefile b/src/eDFT/Makefile index fa55cfc..1df9031 100644 --- a/src/eDFT/Makefile +++ b/src/eDFT/Makefile @@ -3,19 +3,19 @@ BDIR =../../bin ODIR = obj OODIR = ../IntPak/obj SDIR =. -FC = gfortran -I$(IDIR) -Wall -g -Wno-unused -Wno-unused-dummy-argument +FC = gfortran -I$(IDIR) -Wall ifeq ($(DEBUG),1) FFLAGS = -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant else FFLAGS = -O3 endif -ifeq ($(PROFIL),1) - FC += -p -fno-inline -endif +##ifeq ($(PROFIL),1) +## FC += -p -fno-inline +##endif -LIBS = -lc++ ../../lib/*.a -LIBS += -lblas -llapack +LIBS = ../../lib/*.a +LIBS += -lblas -llapack -lc++ SRCF90 = $(wildcard *.f90)