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makefile

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This commit is contained in:
Pierre-Francois Loos 2020-03-27 09:04:56 +01:00
parent 4983c8c16b
commit 7763d7d1a0
7 changed files with 34 additions and 78 deletions
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35
input/basis
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@ -1,30 +1,9 @@
1 6 1 3
S 8 S 3
1 17880.0000000 0.0007380 1 38.3600000 0.0238090
2 2683.0000000 0.0056770 2 5.7700000 0.1548910
3 611.5000000 0.0288830 3 1.2400000 0.4699870
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
S 1 S 1
1 0.4869000 1.0000000 1 0.2976000 1.0000000
P 3
1 28.3900000 0.0460870
2 6.2700000 0.2401810
3 1.6950000 0.5087440
P 1 P 1
1 0.4317000 1.0000000 1 1.2750000 1.0000000
D 1
1 2.2020000 1.0000000

2
input/methods
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@ -13,6 +13,6 @@
# G0W0 evGW qsGW # G0W0 evGW qsGW
F F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F T F F
# MCMP2 # MCMP2
F F

4
input/molecule
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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
1 5 5 0 0 1 1 1 0 0
# Znuc x y z # Znuc x y z
Ne 0.0 0.0 0.0 He 0.0 0.0 0.0

2
input/molecule.xyz
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@ -1,3 +1,3 @@
1 1
Ne 0.0000000000 0.0000000000 0.0000000000 He 0.0000000000 0.0000000000 0.0000000000

35
input/weight
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@ -1,30 +1,9 @@
1 6 1 3
S 8 S 3
1 17880.0000000 0.0007380 1 38.3600000 0.0238090
2 2683.0000000 0.0056770 2 5.7700000 0.1548910
3 611.5000000 0.0288830 3 1.2400000 0.4699870
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
S 1 S 1
1 0.4869000 1.0000000 1 0.2976000 1.0000000
P 3
1 28.3900000 0.0460870
2 6.2700000 0.2401810
3 1.6950000 0.5087440
P 1 P 1
1 0.4317000 1.0000000 1 1.2750000 1.0000000
D 1
1 2.2020000 1.0000000

22
src/QuAcK/excitation_density_Tmatrix.f90
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@ -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 c=nO+1,nBas-nR
do d=c,nBas-nR do d=c,nBas-nR
cd = cd + 1 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)*X1(cd,ab)
! rho1(p,i,ab) = rho1(p,i,ab) & rho1(p,i,ab) = rho1(p,i,ab) &
! + (ERI(p,i,c,d) + ERI(p,i,d,c))*X1(cd,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))) /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d)))
end do end do
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 k=nC+1,nO
do l=k,nO do l=k,nO
kl = kl + 1 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)*Y1(kl,ab)
! rho1(p,i,ab) = rho1(p,i,ab) & rho1(p,i,ab) = rho1(p,i,ab) &
! + (ERI(p,i,k,l) + ERI(p,i,l,k))*Y1(kl,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))) /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l)))
end do end do
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 c=nO+1,nBas-nR
do d=c+1,nBas-nR do d=c+1,nBas-nR
cd = cd + 1 cd = cd + 1
rho1(p,i,ab) = rho1(p,i,ab) + (ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab) 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)
! *3d0/2d0*sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d)))
end do end do
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 k=nC+1,nO
do l=k+1,nO do l=k+1,nO
kl = kl + 1 kl = kl + 1
rho1(p,i,ab) = rho1(p,i,ab) + (ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab) 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)
! *3d0/2d0/sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l)))
end do end do
end do end do

12
src/eDFT/Makefile
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@ -3,19 +3,19 @@ BDIR =../../bin
ODIR = obj ODIR = obj
OODIR = ../IntPak/obj OODIR = ../IntPak/obj
SDIR =. SDIR =.
FC = gfortran -I$(IDIR) -Wall -g -Wno-unused -Wno-unused-dummy-argument FC = gfortran -I$(IDIR) -Wall
ifeq ($(DEBUG),1) ifeq ($(DEBUG),1)
FFLAGS = -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant FFLAGS = -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
else else
FFLAGS = -O3 FFLAGS = -O3
endif endif
ifeq ($(PROFIL),1) ##ifeq ($(PROFIL),1)
FC += -p -fno-inline ## FC += -p -fno-inline
endif ##endif
LIBS = -lc++ ../../lib/*.a LIBS = ../../lib/*.a
LIBS += -lblas -llapack LIBS += -lblas -llapack -lc++
SRCF90 = $(wildcard *.f90) SRCF90 = $(wildcard *.f90)