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Author | SHA1 | Date | |
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b823bbcac7 | |||
f7e90a9f99 |
69
input/basis
69
input/basis
@ -1,7 +1,64 @@
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1 2
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S 3
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1 38.4216340 0.0237660
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||||
2 5.7780300 0.1546790
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||||
3 1.2417740 0.4696300
|
||||
1 6
|
||||
S 9
|
||||
1 9.046000E+03 7.000000E-04
|
||||
2 1.357000E+03 5.389000E-03
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||||
3 3.093000E+02 2.740600E-02
|
||||
4 8.773000E+01 1.032070E-01
|
||||
5 2.856000E+01 2.787230E-01
|
||||
6 1.021000E+01 4.485400E-01
|
||||
7 3.838000E+00 2.782380E-01
|
||||
8 7.466000E-01 1.544000E-02
|
||||
9 2.248000E-01 -2.864000E-03
|
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S 9
|
||||
1 9.046000E+03 -1.530000E-04
|
||||
2 1.357000E+03 -1.208000E-03
|
||||
3 3.093000E+02 -5.992000E-03
|
||||
4 8.773000E+01 -2.454400E-02
|
||||
5 2.856000E+01 -6.745900E-02
|
||||
6 1.021000E+01 -1.580780E-01
|
||||
7 3.838000E+00 -1.218310E-01
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||||
8 7.466000E-01 5.490030E-01
|
||||
9 2.248000E-01 5.788150E-01
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S 1
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1 0.2979640 1.0000000
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||||
1 2.248000E-01 1.000000E+00
|
||||
P 4
|
||||
1 1.355000E+01 3.991900E-02
|
||||
2 2.917000E+00 2.171690E-01
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||||
3 7.973000E-01 5.103190E-01
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4 2.185000E-01 4.622140E-01
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P 1
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1 2.185000E-01 1.000000E+00
|
||||
D 1
|
||||
1 8.170000E-01 1.0000000
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2 6
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S 9
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||||
1 9.046000E+03 7.000000E-04
|
||||
2 1.357000E+03 5.389000E-03
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||||
3 3.093000E+02 2.740600E-02
|
||||
4 8.773000E+01 1.032070E-01
|
||||
5 2.856000E+01 2.787230E-01
|
||||
6 1.021000E+01 4.485400E-01
|
||||
7 3.838000E+00 2.782380E-01
|
||||
8 7.466000E-01 1.544000E-02
|
||||
9 2.248000E-01 -2.864000E-03
|
||||
S 9
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||||
1 9.046000E+03 -1.530000E-04
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2 1.357000E+03 -1.208000E-03
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3 3.093000E+02 -5.992000E-03
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||||
4 8.773000E+01 -2.454400E-02
|
||||
5 2.856000E+01 -6.745900E-02
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6 1.021000E+01 -1.580780E-01
|
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7 3.838000E+00 -1.218310E-01
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8 7.466000E-01 5.490030E-01
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9 2.248000E-01 5.788150E-01
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S 1
|
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1 2.248000E-01 1.000000E+00
|
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P 4
|
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1 1.355000E+01 3.991900E-02
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2 2.917000E+00 2.171690E-01
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3 7.973000E-01 5.103190E-01
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||||
4 2.185000E-01 4.622140E-01
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P 1
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1 2.185000E-01 1.000000E+00
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D 1
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1 8.170000E-01 1.0000000
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|
@ -1,4 +1,5 @@
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# nAt nEla nElb nCore nRyd
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1 1 1 0 0
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2 7 7 0 0
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# Znuc x y z
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He 0.0 0.0 0.0
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N 0. 0. -1.04008632
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N 0. 0. +1.04008632
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|
@ -1,3 +1,4 @@
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1
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2
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He 0.0000000000 0.0000000000 0.0000000000
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N 0.0000000000 0.0000000000 -0.5503900175
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N 0.0000000000 0.0000000000 0.5503900175
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|
@ -8,8 +8,8 @@
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T T
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# GF: maxSCF thresh DIIS n_diis lin renorm BSE TDA eta
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256 0.00001 T 5 T 3 T T 0.00367493
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# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA_W TDA G0W GW0 lin eta
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256 0.00001 T 5 F F T T T F F T 0.00367493
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# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA_W TDA dTDA G0W GW0 lin eta
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256 0.00001 T 5 F F T F F F F F T 0.00367493
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# ACFDT: AC Kx XBS
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F F T
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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|
@ -32,6 +32,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,tripl
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! Local variables
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integer :: ispin
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integer :: isp_W
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integer :: iAC
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double precision :: lambda
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double precision,allocatable :: Ec(:,:)
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@ -62,6 +63,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,tripl
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if(singlet_manifold) then
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ispin = 1
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isp_W = 1
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write(*,*) '--------------'
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write(*,*) 'Singlet states'
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@ -78,7 +80,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,tripl
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if(doXBS) then
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call linear_response(ispin,dRPA,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
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call linear_response(isp_W,dRPA,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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@ -108,6 +110,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,tripl
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if(triplet_manifold) then
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ispin = 2
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isp_W = 1
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write(*,*) '--------------'
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write(*,*) 'Triplet states'
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@ -124,7 +127,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,tripl
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if(doXBS) then
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call linear_response(1,dRPA,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
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call linear_response(isp_W,dRPA,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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@ -73,7 +73,7 @@ subroutine AOtoMO_integral_transform(nBas,c,ERI_AO_basis,ERI_MO_basis)
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do nu=1,nBas
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ERI_MO_basis(i,j,k,l) = ERI_MO_basis(i,j,k,l) + c(nu,j)*scr(i,nu,k,l)
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enddo
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print*,i,k,j,l,ERI_MO_basis(i,j,k,l)
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! print*,i,k,j,l,ERI_MO_basis(i,j,k,l)
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enddo
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enddo
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enddo
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@ -1,4 +1,4 @@
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subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
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subroutine Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
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nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,EcRPA,EcBSE)
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! Compute the Bethe-Salpeter excitation energies
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@ -10,6 +10,7 @@ subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA
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logical,intent(in) :: dTDA
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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@ -29,6 +30,7 @@ subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
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logical :: evDyn = .false.
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logical :: W_BSE = .false.
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integer :: ispin
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integer :: isp_W
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double precision,allocatable :: OmBSE(:,:)
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double precision,allocatable :: XpY_BSE(:,:,:)
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double precision,allocatable :: XmY_BSE(:,:,:)
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@ -51,11 +53,12 @@ subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
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if(singlet_manifold) then
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ispin = 1
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isp_W = 1
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EcBSE(ispin) = 0d0
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! Compute (singlet) RPA screening
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call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
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call linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
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rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin))
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@ -75,15 +78,15 @@ subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
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if(evDyn) then
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call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
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else
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if(W_BSE) then
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call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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call Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin))
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else
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call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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call Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
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end if
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@ -98,11 +101,12 @@ subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
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if(triplet_manifold) then
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ispin = 2
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isp_W = 1
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EcBSE(ispin) = 0d0
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! Compute (singlet) RPA screening
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call linear_response(1,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
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call linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
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rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin))
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@ -122,15 +126,15 @@ subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
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if(evDyn) then
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call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
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else
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if(W_BSE) then
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call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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call Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin))
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else
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call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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call Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
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end if
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@ -68,10 +68,10 @@ subroutine Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,
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eps_Ap = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
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chi_Ap = chi_Ap + rho(i,j,kc)*rho(a,b,kc)*(eps_Ap**2 - eta**2)/(eps_Ap**2 + eta**2)**2
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eps_Am = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
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eps_Am = - OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
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chi_Am = chi_Am + rho(i,j,kc)*rho(a,b,kc)*(eps_Am**2 - eta**2)/(eps_Am**2 + eta**2)**2
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eps_Am = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
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eps_Am = - OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
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chi_Am = chi_Am + rho(i,j,kc)*rho(a,b,kc)*(eps_Am**2 - eta**2)/(eps_Am**2 + eta**2)**2
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eps_Bp = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
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@ -80,19 +80,19 @@ subroutine Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,
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eps_Bp = + OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
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chi_Bp = chi_Bp + rho(i,b,kc)*rho(a,j,kc)*(eps_Bp**2 - eta**2)/(eps_Bp**2 + eta**2)**2
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|
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eps_Bm = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
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eps_Bm = - OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
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chi_Bm = chi_Bm + rho(i,b,kc)*rho(a,j,kc)*(eps_Bm**2 - eta**2)/(eps_Bm**2 + eta**2)**2
|
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|
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eps_Bm = + OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
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eps_Bm = - OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
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chi_Bm = chi_Bm + rho(i,b,kc)*rho(a,j,kc)*(eps_Bm**2 - eta**2)/(eps_Bm**2 + eta**2)**2
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enddo
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ZAp(ia,jb) = ZAp(ia,jb) + 2d0*lambda*chi_Ap
|
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ZAm(ia,jb) = ZAm(ia,jb) + 2d0*lambda*chi_Am
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ZAm(ia,jb) = ZAm(ia,jb) - 2d0*lambda*chi_Am
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ZBp(ia,jb) = ZBp(ia,jb) + 2d0*lambda*chi_Bp
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ZBm(ia,jb) = ZBm(ia,jb) + 2d0*lambda*chi_Bm
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ZBm(ia,jb) = ZBm(ia,jb) - 2d0*lambda*chi_Bm
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enddo
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enddo
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|
@ -1,4 +1,4 @@
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subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho)
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subroutine Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho)
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! Compute dynamical effects via perturbation theory for BSE
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@ -8,6 +8,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dTDA
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
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@ -27,7 +28,6 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
|
||||
|
||||
integer :: ia
|
||||
|
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logical :: dTDA = .true.
|
||||
integer,parameter :: maxS = 10
|
||||
double precision :: gapGW
|
||||
|
||||
@ -54,14 +54,20 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
|
||||
|
||||
if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),Bp_dyn(nS,nS),ZBp_dyn(nS,nS),Bm_dyn(nS,nS),ZBm_dyn(nS,nS))
|
||||
|
||||
! Print main components of transition vectors
|
||||
! Print main components of transition vectors
|
||||
|
||||
call print_transition_vectors(nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY)
|
||||
|
||||
if(dTDA) then
|
||||
write(*,*)
|
||||
write(*,*) '*** dynamical TDA activated ***'
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
gapGW = eGW(nO+1) - eGW(nO)
|
||||
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies '
|
||||
write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies '
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,'(A57,F10.6,A3)') ' BSE neutral excitation must be lower than the GW gap = ',gapGW*HaToeV,' eV'
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
@ -73,6 +79,9 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
|
||||
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
|
||||
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
|
||||
|
||||
! call matout(nS,1,X)
|
||||
! call matout(nS,1,Y)
|
||||
|
||||
! First-order correction
|
||||
|
||||
if(dTDA) then
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho)
|
||||
subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho)
|
||||
|
||||
! Compute self-consistently the dynamical effects via perturbation theory for BSE
|
||||
|
||||
@ -8,6 +8,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,n
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dTDA
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
@ -25,8 +26,8 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,n
|
||||
|
||||
! Local variables
|
||||
|
||||
logical :: dTDA = .true.
|
||||
integer :: ia
|
||||
|
||||
integer,parameter :: maxS = 10
|
||||
double precision :: gapGW
|
||||
|
||||
@ -40,14 +41,27 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,n
|
||||
double precision,allocatable :: OmOld(:)
|
||||
double precision,allocatable :: X(:)
|
||||
double precision,allocatable :: Y(:)
|
||||
double precision,allocatable :: A_dyn(:,:)
|
||||
double precision,allocatable :: B_dyn(:,:)
|
||||
|
||||
double precision,allocatable :: Ap_dyn(:,:)
|
||||
double precision,allocatable :: Am_dyn(:,:)
|
||||
double precision,allocatable :: Bp_dyn(:,:)
|
||||
double precision,allocatable :: Bm_dyn(:,:)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(OmDyn(nS),OmOld(nS),X(nS),Y(nS),A_dyn(nS,nS))
|
||||
allocate(OmDyn(nS),OmOld(nS),X(nS),Y(nS),Ap_dyn(nS,nS))
|
||||
|
||||
if(.not.dTDA) allocate(B_dyn(nS,nS))
|
||||
if(.not.dTDA) allocate(Am_dyn(nS,nS),Bp_dyn(nS,nS),Bm_dyn(nS,nS))
|
||||
|
||||
! Print main components of transition vectors
|
||||
|
||||
call print_transition_vectors(nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY)
|
||||
|
||||
if(dTDA) then
|
||||
write(*,*)
|
||||
write(*,*) '*** dynamical TDA activated ***'
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
gapGW = eGW(nO+1) - eGW(nO)
|
||||
|
||||
@ -56,8 +70,9 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,n
|
||||
OmOld(:) = OmBSE(:)
|
||||
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies '
|
||||
write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies '
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,'(A57,F10.6,A3)') ' BSE neutral excitation must be lower than the GW gap = ',gapGW*HaToeV,' eV'
|
||||
write(*,*)
|
||||
|
||||
do while(Conv > thresh .and. nSCF < maxSCF)
|
||||
@ -83,21 +98,21 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,n
|
||||
! Resonant part of the BSE correction
|
||||
|
||||
call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmOld(ia),rho(:,:,:), &
|
||||
A_dyn(:,:))
|
||||
Ap_dyn(:,:))
|
||||
|
||||
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:)))
|
||||
OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:)))
|
||||
|
||||
else
|
||||
|
||||
! Anti-resonant part of the BSE correction
|
||||
|
||||
call Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmOld(ia),rho(:,:,:), &
|
||||
A_dyn(:,:),B_dyn(:,:))
|
||||
Ap_dyn(:,:),Am_dyn(:,:),Bp_dyn(:,:),Bm_dyn(:,:))
|
||||
|
||||
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) &
|
||||
- dot_product(Y(:),matmul(A_dyn(:,:),Y(:))) &
|
||||
+ dot_product(X(:),matmul(B_dyn(:,:),Y(:))) &
|
||||
- dot_product(Y(:),matmul(B_dyn(:,:),X(:)))
|
||||
OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:))) &
|
||||
- dot_product(Y(:),matmul(Am_dyn(:,:),Y(:))) &
|
||||
+ dot_product(X(:),matmul(Bp_dyn(:,:),Y(:))) &
|
||||
- dot_product(Y(:),matmul(Bm_dyn(:,:),X(:)))
|
||||
|
||||
end if
|
||||
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,singlet_manifold,triplet_manifold, &
|
||||
subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold, &
|
||||
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
|
||||
|
||||
! Perform one-shot calculation with a T-matrix self-energy (G0T0)
|
||||
@ -14,6 +14,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,singlet_manifold,tri
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dTDA
|
||||
logical,intent(in) :: singlet_manifold
|
||||
logical,intent(in) :: triplet_manifold
|
||||
logical,intent(in) :: linearize
|
||||
@ -211,7 +212,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,singlet_manifold,tri
|
||||
|
||||
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
|
||||
|
||||
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
|
||||
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
@ -1,5 +1,5 @@
|
||||
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
|
||||
singlet_manifold,triplet_manifold,linearize,eta, &
|
||||
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dTDA, &
|
||||
singlet_manifold,triplet_manifold,linearize,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eGW)
|
||||
|
||||
! Perform G0W0 calculation
|
||||
@ -18,6 +18,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dTDA
|
||||
logical,intent(in) :: singlet_manifold
|
||||
logical,intent(in) :: triplet_manifold
|
||||
logical,intent(in) :: linearize
|
||||
@ -163,7 +164,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
|
||||
|
||||
if(BSE) then
|
||||
|
||||
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
|
||||
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
@ -101,7 +101,7 @@ program QuAcK
|
||||
|
||||
integer :: maxSCF_GW,n_diis_GW
|
||||
double precision :: thresh_GW
|
||||
logical :: DIIS_GW,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW
|
||||
logical :: DIIS_GW,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,linGW
|
||||
double precision :: eta_GW
|
||||
|
||||
integer :: nMC,nEq,nWalk,nPrint,iSeed
|
||||
@ -147,7 +147,7 @@ program QuAcK
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, &
|
||||
BSE_GF,TDA_GF,eta_GF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
|
||||
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW,eta_GW, &
|
||||
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,linGW,eta_GW, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
|
||||
|
||||
@ -671,8 +671,8 @@ program QuAcK
|
||||
if(doG0W0) then
|
||||
|
||||
call cpu_time(start_G0W0)
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW, &
|
||||
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA, &
|
||||
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
|
||||
call cpu_time(end_G0W0)
|
||||
|
||||
@ -690,7 +690,7 @@ program QuAcK
|
||||
|
||||
call cpu_time(start_evGW)
|
||||
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
|
||||
BSE_GW,TDA_W,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
|
||||
BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
|
||||
call cpu_time(end_evGW)
|
||||
|
||||
@ -708,7 +708,7 @@ program QuAcK
|
||||
|
||||
call cpu_time(start_qsGW)
|
||||
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
|
||||
BSE_GW,TDA_W,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
|
||||
BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,PHF,cHF,eHF)
|
||||
call cpu_time(end_qsGW)
|
||||
|
||||
@ -727,7 +727,7 @@ program QuAcK
|
||||
if(doG0T0) then
|
||||
|
||||
call cpu_time(start_G0T0)
|
||||
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW, &
|
||||
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW,dTDA, &
|
||||
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
|
||||
call cpu_time(end_G0T0)
|
||||
@ -746,7 +746,7 @@ program QuAcK
|
||||
|
||||
call cpu_time(start_evGT)
|
||||
call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
|
||||
BSE_GW,TDA_W,TDA_GW,singlet_manifold,triplet_manifold,eta_GW, &
|
||||
BSE_GW,TDA_W,TDA_GW,dTDA,singlet_manifold,triplet_manifold,eta_GW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
|
||||
call cpu_time(end_evGT)
|
||||
|
||||
@ -862,7 +862,7 @@ program QuAcK
|
||||
! Long-range G0W0 calculation
|
||||
|
||||
call cpu_time(start_G0W0)
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW, &
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA, &
|
||||
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_ERF_MO,PHF,cHF,eHF,eG0W0)
|
||||
call cpu_time(end_G0W0)
|
||||
@ -876,7 +876,7 @@ program QuAcK
|
||||
ERI_ERF_MO(:,:,:,:) = ERI_MO(:,:,:,:) - ERI_ERF_MO(:,:,:,:)
|
||||
|
||||
call cpu_time(start_G0T0)
|
||||
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW, &
|
||||
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW,dTDA, &
|
||||
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,eHF,eG0T0)
|
||||
call cpu_time(end_G0T0)
|
||||
|
@ -1,5 +1,5 @@
|
||||
subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,TDA_W,TDA,singlet_manifold,triplet_manifold, &
|
||||
BSE,TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold, &
|
||||
eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
|
||||
|
||||
! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
|
||||
@ -18,6 +18,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dTDA
|
||||
logical,intent(in) :: singlet_manifold
|
||||
logical,intent(in) :: triplet_manifold
|
||||
double precision,intent(in) :: eta
|
||||
@ -259,7 +260,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||
|
||||
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
|
||||
|
||||
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
|
||||
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,G0W,GW0, &
|
||||
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dTDA,G0W,GW0, &
|
||||
singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eG0W0)
|
||||
|
||||
! Perform self-consistent eigenvalue-only GW calculation
|
||||
@ -21,6 +21,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dTDA
|
||||
logical,intent(in) :: G0W
|
||||
logical,intent(in) :: GW0
|
||||
logical,intent(in) :: singlet_manifold
|
||||
@ -227,7 +228,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
||||
|
||||
if(BSE) then
|
||||
|
||||
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
|
||||
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||
|
||||
write(*,*)
|
||||
|
@ -1,5 +1,5 @@
|
||||
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||
COHSEX,SOSEX,BSE,TDA_W,TDA,G0W,GW0,singlet_manifold,triplet_manifold,eta, &
|
||||
COHSEX,SOSEX,BSE,TDA_W,TDA,dTDA,G0W,GW0,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF)
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||||
|
||||
! Perform a quasiparticle self-consistent GW calculation
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||||
@ -20,6 +20,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
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||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_W
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||||
logical,intent(in) :: TDA
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||||
logical,intent(in) :: dTDA
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||||
logical,intent(in) :: G0W
|
||||
logical,intent(in) :: GW0
|
||||
logical,intent(in) :: singlet_manifold
|
||||
@ -270,7 +271,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
||||
|
||||
if(BSE) then
|
||||
|
||||
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
|
||||
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||
|
||||
write(*,*)
|
||||
|
@ -4,7 +4,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, &
|
||||
BSE_GF,TDA_GF,eta_GF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
|
||||
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW,eta_GW, &
|
||||
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,linGW,eta_GW, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
|
||||
|
||||
@ -48,6 +48,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
logical,intent(out) :: BSE_GW
|
||||
logical,intent(out) :: TDA_W
|
||||
logical,intent(out) :: TDA_GW
|
||||
logical,intent(out) :: dTDA
|
||||
logical,intent(out) :: G0W
|
||||
logical,intent(out) :: GW0
|
||||
logical,intent(out) :: linGW
|
||||
@ -67,7 +68,8 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
|
||||
! Local variables
|
||||
|
||||
character(len=1) :: answer1,answer2,answer3,answer4,answer5,answer6,answer7,answer8,answer9
|
||||
character(len=1) :: answer1,answer2,answer3,answer4,answer5, &
|
||||
answer6,answer7,answer8,answer9,answer10
|
||||
|
||||
! Open file with method specification
|
||||
|
||||
@ -151,24 +153,27 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
BSE_GW = .false.
|
||||
TDA_W = .false.
|
||||
TDA_GW = .false.
|
||||
dTDA = .false.
|
||||
G0W = .false.
|
||||
GW0 = .false.
|
||||
linGW = .false.
|
||||
eta_GW = 0d0
|
||||
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2, &
|
||||
answer3,answer4,answer5,answer6,answer7,answer8,answer9,eta_GW
|
||||
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2, &
|
||||
answer3,answer4,answer5,answer6,answer7,answer8, &
|
||||
answer9,answer10,eta_GW
|
||||
|
||||
if(answer1 == 'T') DIIS_GW = .true.
|
||||
if(answer2 == 'T') COHSEX = .true.
|
||||
if(answer3 == 'T') SOSEX = .true.
|
||||
if(answer4 == 'T') BSE_GW = .true.
|
||||
if(answer5 == 'T') TDA_W = .true.
|
||||
if(answer6 == 'T') TDA_GW = .true.
|
||||
if(answer7 == 'T') G0W = .true.
|
||||
if(answer8 == 'T') GW0 = .true.
|
||||
if(answer9 == 'T') linGW = .true.
|
||||
if(answer1 == 'T') DIIS_GW = .true.
|
||||
if(answer2 == 'T') COHSEX = .true.
|
||||
if(answer3 == 'T') SOSEX = .true.
|
||||
if(answer4 == 'T') BSE_GW = .true.
|
||||
if(answer5 == 'T') TDA_W = .true.
|
||||
if(answer6 == 'T') TDA_GW = .true.
|
||||
if(answer7 == 'T') dTDA = .true.
|
||||
if(answer8 == 'T') G0W = .true.
|
||||
if(answer9 == 'T') GW0 = .true.
|
||||
if(answer10 == 'T') linGW = .true.
|
||||
if(.not.DIIS_GW) n_diis_GW = 1
|
||||
|
||||
! Options for adiabatic connection
|
||||
|
Loading…
Reference in New Issue
Block a user