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excitation energy

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This commit is contained in:
Pierre-Francois Loos 2019-04-01 16:32:55 +02:00
parent 881220a97f
commit 8a8e4a939c
7 changed files with 71 additions and 152 deletions
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100
input/basis
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@ -1,73 +1,29 @@
1 36
1 6
S 8 1.00
2940.0000000 0.0006800
441.2000000 0.0052360
100.5000000 0.0266060
28.4300000 0.0999930
9.1690000 0.2697020
3.1960000 0.4514690
1.1590000 0.2950740
0.1811000 0.0125870
S 8 1.00
2940.0000000 -0.0001230
441.2000000 -0.0009660
100.5000000 -0.0048310
28.4300000 -0.0193140
9.1690000 -0.0532800
3.1960000 -0.1207230
1.1590000 -0.1334350
0.1811000 0.5307670
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
0.0589000 1.0000000
P 3 1.00
3.6190000 0.0291110
0.7110000 0.1693650
0.1951000 0.5134580
P 1 1.00
0.0601800 1.0000000
D 1 1.00
0.2380000 1.0000000

4
input/molecule
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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd
1 1 1 0 0
1 2 2 0 0
# Znuc x y z
X 0.0 0.0 0.0
Be 0.0 0.0 0.0

60
input/weight
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@ -1,39 +1,29 @@
1 10
S 9 1.00
6863.0000000 0.0002360
1030.0000000 0.0018260
234.7000000 0.0094520
66.5600000 0.0379570
21.6900000 0.1199650
7.7340000 0.2821620
2.9160000 0.4274040
1.1300000 0.2662780
0.1101000 -0.0072750
S 9 1.00
6863.0000000 -0.0000430
1030.0000000 -0.0003330
234.7000000 -0.0017360
66.5600000 -0.0070120
21.6900000 -0.0231260
7.7340000 -0.0581380
2.9160000 -0.1145560
1.1300000 -0.1359080
0.1101000 0.5774410
1 6
S 8 1.00
2940.0000000 0.0006800
441.2000000 0.0052360
100.5000000 0.0266060
28.4300000 0.0999930
9.1690000 0.2697020
3.1960000 0.4514690
1.1590000 0.2950740
0.1811000 0.0125870
S 8 1.00
2940.0000000 -0.0001230
441.2000000 -0.0009660
100.5000000 -0.0048310
28.4300000 -0.0193140
9.1690000 -0.0532800
3.1960000 -0.1207230
1.1590000 -0.1334350
0.1811000 0.5307670
S 1 1.00
0.2577000 1.0000000
S 1 1.00
0.0440900 1.0000000
0.0589000 1.0000000
P 3 1.00
7.4360000 0.0107360
1.5770000 0.0628540
0.4352000 0.2481800
3.6190000 0.0291110
0.7110000 0.1693650
0.1951000 0.5134580
P 1 1.00
0.1438000 1.0000000
P 1 1.00
0.0499400 1.0000000
0.0601800 1.0000000
D 1 1.00
0.3480000 1.0000000
D 1 1.00
0.1803000 1.0000000
F 1 1.00
0.3250000 1.0000000
0.2380000 1.0000000

2
src/QuAcK/G0W0.f90
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@ -118,7 +118,7 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
ispin = 2
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI_MO_basis, &
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,cHF,ERI_AO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,cHF,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI_MO_basis, &
rho(:,:,:,1),EcRPA,Omega(:,ispin),XpY(:,:,ispin))

6
src/QuAcK/evGW.f90
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@ -90,9 +90,9 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
! Compute correlation part of the self-energy
call excitation_density(nBas,nC,nO,nR,nS,cHF,ERI_AO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,cHF,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,cHF,ERI_AO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin))
if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,cHF,ERI_MO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin))
! Correlation self-energy
@ -199,7 +199,7 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
ispin = 2
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eGW,ERI_MO_basis, &
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,cHF,ERI_AO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,cHF,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eGW,ERI_MO_basis, &
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))

45
src/QuAcK/excitation_density.f90
View File

@ -1,4 +1,4 @@
subroutine excitation_density(nBas,nC,nO,nR,nS,c,G,XpY,rho)
subroutine excitation_density(nBas,nC,nO,nR,nS,c,ERI,XpY,rho)
! Compute excitation densities
@ -7,55 +7,28 @@ subroutine excitation_density(nBas,nC,nO,nR,nS,c,G,XpY,rho)
! Input variables
integer,intent(in) :: nBas,nC,nO,nR,nS
double precision,intent(in) :: c(nBas,nBas),G(nBas,nBas,nBas,nBas),XpY(nS,nS)
double precision,intent(in) :: c(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: XpY(nS,nS)
! Local variables
double precision,allocatable :: scr(:,:,:)
integer :: mu,nu,la,si,ia,jb,x,y,j,b
integer :: ia,jb,x,y,j,b
! Output variables
double precision,intent(out) :: rho(nBas,nBas,nS)
! Memory allocation
allocate(scr(nBas,nBas,nS))
rho(:,:,:) = 0d0
rho(:,:,:) = 0d0
do nu=1,nBas
do si=1,nBas
do x=nC+1,nBas-nR
do y=nC+1,nBas-nR
do ia=1,nS
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
rho(nu,si,ia) = rho(nu,si,ia) + c(nu,j)*XpY(ia,jb)*c(si,b)
enddo
enddo
enddo
enddo
enddo
scr(:,:,:) = 0d0
do mu=1,nBas
do la=1,nBas
do ia=1,nS
do nu=1,nBas
do si=1,nBas
scr(mu,la,ia) = scr(mu,la,ia) + G(mu,nu,la,si)*rho(nu,si,ia)
enddo
enddo
enddo
enddo
enddo
rho(:,:,:) = 0d0
do ia=1,nS
do x=nC+1,nBas-nR
do y=nC+1,nBas-nR
do mu=1,nBas
do la=1,nBas
rho(x,y,ia) = rho(x,y,ia) + c(mu,x)*scr(mu,la,ia)*c(la,y)
rho(x,y,ia) = rho(x,y,ia) + ERI(x,j,y,b)*XpY(ia,jb)
enddo
enddo
enddo

6
src/QuAcK/qsGW.f90
View File

@ -101,8 +101,8 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
! Compute correlation part of the self-energy
call excitation_density(nBas,nC,nO,nR,nS,c,ERI_AO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,c,ERI_AO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,c,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,c,ERI_MO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin))
if(G0W) then
@ -214,7 +214,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
ispin = 2
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,c,ERI_AO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,c,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))