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https://github.com/pfloos/quack
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This commit is contained in:
parent
10e316b140
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84e01bfcb6
76
input/basis
76
input/basis
@ -1,71 +1,7 @@
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1 9
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S 8
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1 9046.0000000 0.0007000
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||||
2 1357.0000000 0.0053890
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||||
3 309.3000000 0.0274060
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4 87.7300000 0.1032070
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5 28.5600000 0.2787230
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6 10.2100000 0.4485400
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7 3.8380000 0.2782380
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||||
8 0.7466000 0.0154400
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||||
S 8
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||||
1 9046.0000000 -0.0001530
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||||
2 1357.0000000 -0.0012080
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||||
3 309.3000000 -0.0059920
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||||
4 87.7300000 -0.0245440
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5 28.5600000 -0.0674590
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6 10.2100000 -0.1580780
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||||
7 3.8380000 -0.1218310
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8 0.7466000 0.5490030
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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
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S 1
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1 0.2248000 1.0000000
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S 1
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1 0.0612400 1.0000000
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P 3
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1 13.5500000 0.0399190
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2 2.9170000 0.2171690
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3 0.7973000 0.5103190
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P 1
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1 0.2185000 1.0000000
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P 1
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1 0.0561100 1.0000000
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D 1
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1 0.8170000 1.0000000
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D 1
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1 0.2300000 1.0000000
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2 9
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S 8
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1 9046.0000000 0.0007000
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2 1357.0000000 0.0053890
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3 309.3000000 0.0274060
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4 87.7300000 0.1032070
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5 28.5600000 0.2787230
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6 10.2100000 0.4485400
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7 3.8380000 0.2782380
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8 0.7466000 0.0154400
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S 8
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1 9046.0000000 -0.0001530
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2 1357.0000000 -0.0012080
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3 309.3000000 -0.0059920
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4 87.7300000 -0.0245440
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5 28.5600000 -0.0674590
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6 10.2100000 -0.1580780
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7 3.8380000 -0.1218310
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8 0.7466000 0.5490030
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S 1
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1 0.2248000 1.0000000
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S 1
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1 0.0612400 1.0000000
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P 3
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1 13.5500000 0.0399190
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2 2.9170000 0.2171690
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3 0.7973000 0.5103190
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P 1
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1 0.2185000 1.0000000
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P 1
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1 0.0561100 1.0000000
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D 1
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1 0.8170000 1.0000000
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D 1
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1 0.2300000 1.0000000
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1 0.2979640 1.0000000
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@ -1,5 +1,4 @@
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# nAt nEla nElb nCore nRyd
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2 7 7 0 0
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1 1 1 0 0
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# Znuc x y z
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N 0. 0. -1.04008632
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N 0. 0. +1.04008632
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He 0.0 0.0 0.0
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@ -1,4 +1,3 @@
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2
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1
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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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He 0.0000000000 0.0000000000 0.0000000000
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@ -9,7 +9,7 @@
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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 F F F F T 0.00367493
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256 0.00001 T 5 F F T T T 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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@ -73,6 +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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enddo
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enddo
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enddo
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@ -1,4 +1,5 @@
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subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,A_dyn,B_dyn)
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subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho, &
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Ap,Am,Bp,Bm)
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! Compute the dynamic part of the Bethe-Salpeter equation matrices
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@ -18,18 +19,26 @@ subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,O
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! Local variables
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integer :: maxS
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double precision :: chi_A,chi_B,eps,eps_A,eps_B
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double precision :: chi_A,chi_B
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double precision :: chi_Ap,chi_Bp,eps_Ap,eps_Bp
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double precision :: chi_Am,chi_Bm,eps_Am,eps_Bm
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integer :: i,j,a,b,ia,jb,kc
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! Output variables
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double precision,intent(out) :: A_dyn(nS,nS)
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double precision,intent(out) :: B_dyn(nS,nS)
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double precision,intent(out) :: Ap(nS,nS)
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double precision,intent(out) :: Am(nS,nS)
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double precision,intent(out) :: Bp(nS,nS)
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double precision,intent(out) :: Bm(nS,nS)
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! Initialization
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A_dyn(:,:) = 0d0
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B_dyn(:,:) = 0d0
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Ap(:,:) = 0d0
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Am(:,:) = 0d0
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Bp(:,:) = 0d0
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Bm(:,:) = 0d0
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! Number of poles taken into account
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@ -56,31 +65,51 @@ subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,O
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enddo
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A_dyn(ia,jb) = A_dyn(ia,jb) - 4d0*lambda*chi_A
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B_dyn(ia,jb) = B_dyn(ia,jb) - 4d0*lambda*chi_B
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Ap(ia,jb) = Ap(ia,jb) - 4d0*lambda*chi_A
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Am(ia,jb) = Am(ia,jb) - 4d0*lambda*chi_A
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chi_A = 0d0
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chi_B = 0d0
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Bp(ia,jb) = Bp(ia,jb) - 4d0*lambda*chi_B
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Bm(ia,jb) = Bm(ia,jb) - 4d0*lambda*chi_B
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chi_Ap = 0d0
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chi_Am = 0d0
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chi_Bp = 0d0
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chi_Bm = 0d0
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do kc=1,maxS
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eps_A = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
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chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*eps_A/(eps_A**2 + eta**2)
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eps_Ap = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
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chi_Ap = chi_Ap + rho(i,j,kc)*rho(a,b,kc)*eps_Ap/(eps_Ap**2 + eta**2)
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eps_A = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
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chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*eps_A/(eps_A**2 + eta**2)
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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/(eps_Ap**2 + eta**2)
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eps_B = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
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chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*eps_B/(eps_B**2 + eta**2)
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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/(eps_Am**2 + eta**2)
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eps_B = + OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
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chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*eps_B/(eps_B**2 + eta**2)
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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/(eps_Am**2 + eta**2)
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eps_Bp = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
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chi_Bp = chi_Bp + rho(i,b,kc)*rho(a,j,kc)*eps_Bp/(eps_Bp**2 + eta**2)
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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/(eps_Bp**2 + eta**2)
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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/(eps_Bm**2 + eta**2)
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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/(eps_Bm**2 + eta**2)
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enddo
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A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi_A
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Ap(ia,jb) = Ap(ia,jb) - 2d0*lambda*chi_Ap
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Am(ia,jb) = Am(ia,jb) - 2d0*lambda*chi_Am
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B_dyn(ia,jb) = B_dyn(ia,jb) - 2d0*lambda*chi_B
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Bp(ia,jb) = Bp(ia,jb) - 2d0*lambda*chi_Bp
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Bm(ia,jb) = Bm(ia,jb) - 2d0*lambda*chi_Bm
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enddo
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enddo
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@ -1,6 +1,7 @@
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subroutine Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,ZA,ZB)
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subroutine Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho, &
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ZAp,ZAm,ZBp,ZBm)
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! Compute the dynamic part of the Bethe-Salpeter equation matrices
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! Compute the dynamic part of the renormalization for the Bethe-Salpeter equation matrices
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implicit none
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include 'parameters.h'
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@ -18,19 +19,25 @@ subroutine Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,
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! Local variables
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integer :: maxS
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double precision :: chi_A,chi_B
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double precision :: eps_A,eps_B
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double precision :: chi_Ap,chi_Bp,eps_Ap,eps_Bp
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double precision :: chi_Am,chi_Bm,eps_Am,eps_Bm
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integer :: i,j,a,b,ia,jb,kc
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! Output variables
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double precision,intent(out) :: ZA(nS,nS)
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double precision,intent(out) :: ZB(nS,nS)
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double precision,intent(out) :: ZAp(nS,nS)
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double precision,intent(out) :: ZAm(nS,nS)
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double precision,intent(out) :: ZBp(nS,nS)
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double precision,intent(out) :: ZBm(nS,nS)
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! Initialization
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ZA(:,:) = 0d0
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ZB(:,:) = 0d0
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ZAp(:,:) = 0d0
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ZAm(:,:) = 0d0
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ZBp(:,:) = 0d0
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ZBm(:,:) = 0d0
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! Number of poles taken into account
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@ -47,28 +54,45 @@ subroutine Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,
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do b=nO+1,nBas-nR
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jb = jb + 1
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chi_A = 0d0
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chi_B = 0d0
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chi_Ap = 0d0
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chi_Am = 0d0
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chi_Bp = 0d0
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chi_Bm = 0d0
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do kc=1,maxS
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eps_A = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
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chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*(eps_A**2 - eta**2)/(eps_A**2 + eta**2)**2
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eps_Ap = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
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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_A = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
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chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*(eps_A**2 - eta**2)/(eps_A**2 + eta**2)**2
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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_B = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
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chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*(eps_B**2 - eta**2)/(eps_B**2 + eta**2)**2
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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_B = + OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
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chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*(eps_B**2 - eta**2)/(eps_B**2 + eta**2)**2
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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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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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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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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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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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ZA(ia,jb) = ZA(ia,jb) + 2d0*lambda*chi_A
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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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ZB(ia,jb) = ZB(ia,jb) + 2d0*lambda*chi_B
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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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enddo
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enddo
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@ -36,17 +36,23 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
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double precision,allocatable :: X(:)
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double precision,allocatable :: Y(:)
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double precision,allocatable :: A_dyn(:,:)
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double precision,allocatable :: ZA_dyn(:,:)
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double precision,allocatable :: Ap_dyn(:,:)
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double precision,allocatable :: ZAp_dyn(:,:)
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double precision,allocatable :: B_dyn(:,:)
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double precision,allocatable :: ZB_dyn(:,:)
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double precision,allocatable :: Bp_dyn(:,:)
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double precision,allocatable :: ZBp_dyn(:,:)
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double precision,allocatable :: Am_dyn(:,:)
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double precision,allocatable :: ZAm_dyn(:,:)
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double precision,allocatable :: Bm_dyn(:,:)
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double precision,allocatable :: ZBm_dyn(:,:)
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! Memory allocation
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allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),ZA_dyn(nS,nS))
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allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS))
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if(.not.dTDA) allocate(B_dyn(nS,nS),ZB_dyn(nS,nS))
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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))
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! Print main components of transition vectors
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@ -74,37 +80,37 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
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! Resonant part of the BSE correction for dynamical TDA
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call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:), &
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A_dyn(:,:))
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Ap_dyn(:,:))
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! Renormalization factor of the resonant parts for dynamical TDA
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call Bethe_Salpeter_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:), &
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ZA_dyn(:,:))
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ZAp_dyn(:,:))
|
||||
|
||||
ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:)))
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OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:)))
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ZDyn(ia) = dot_product(X(:),matmul(ZAp_dyn(:,:),X(:)))
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OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:)))
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else
|
||||
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||||
! Resonant and anti-resonant part of the BSE correction
|
||||
|
||||
call Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:), &
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||||
A_dyn(:,:),B_dyn(:,:))
|
||||
Ap_dyn(:,:),Am_dyn(:,:),Bp_dyn(:,:),Bm_dyn(:,:))
|
||||
|
||||
! Renormalization factor of the resonant and anti-resonant parts
|
||||
|
||||
call Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:), &
|
||||
ZA_dyn(:,:),ZB_dyn(:,:))
|
||||
ZAp_dyn(:,:),ZAm_dyn(:,:),ZBp_dyn(:,:),ZBm_dyn(:,:))
|
||||
|
||||
ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:))) &
|
||||
- dot_product(Y(:),matmul(ZA_dyn(:,:),Y(:))) &
|
||||
+ dot_product(X(:),matmul(ZB_dyn(:,:),Y(:))) &
|
||||
- dot_product(Y(:),matmul(ZB_dyn(:,:),X(:)))
|
||||
ZDyn(ia) = dot_product(X(:),matmul(ZAp_dyn(:,:),X(:))) &
|
||||
- dot_product(Y(:),matmul(ZAm_dyn(:,:),Y(:))) &
|
||||
+ dot_product(X(:),matmul(ZBp_dyn(:,:),Y(:))) &
|
||||
- dot_product(Y(:),matmul(ZBm_dyn(:,:),X(:)))
|
||||
|
||||
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
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user