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This commit is contained in:
Pierre-Francois Loos 2020-06-11 15:36:16 +02:00
parent 10e316b140
commit 84e01bfcb6
8 changed files with 131 additions and 137 deletions
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76
input/basis
View File

@ -1,71 +1,7 @@
1 9 1 2
S 8 S 3
1 9046.0000000 0.0007000 1 38.4216340 0.0237660
2 1357.0000000 0.0053890 2 5.7780300 0.1546790
3 309.3000000 0.0274060 3 1.2417740 0.4696300
4 87.7300000 0.1032070
5 28.5600000 0.2787230
6 10.2100000 0.4485400
7 3.8380000 0.2782380
8 0.7466000 0.0154400
S 8
1 9046.0000000 -0.0001530
2 1357.0000000 -0.0012080
3 309.3000000 -0.0059920
4 87.7300000 -0.0245440
5 28.5600000 -0.0674590
6 10.2100000 -0.1580780
7 3.8380000 -0.1218310
8 0.7466000 0.5490030
S 1 S 1
1 0.2248000 1.0000000 1 0.2979640 1.0000000
S 1
1 0.0612400 1.0000000
P 3
1 13.5500000 0.0399190
2 2.9170000 0.2171690
3 0.7973000 0.5103190
P 1
1 0.2185000 1.0000000
P 1
1 0.0561100 1.0000000
D 1
1 0.8170000 1.0000000
D 1
1 0.2300000 1.0000000
2 9
S 8
1 9046.0000000 0.0007000
2 1357.0000000 0.0053890
3 309.3000000 0.0274060
4 87.7300000 0.1032070
5 28.5600000 0.2787230
6 10.2100000 0.4485400
7 3.8380000 0.2782380
8 0.7466000 0.0154400
S 8
1 9046.0000000 -0.0001530
2 1357.0000000 -0.0012080
3 309.3000000 -0.0059920
4 87.7300000 -0.0245440
5 28.5600000 -0.0674590
6 10.2100000 -0.1580780
7 3.8380000 -0.1218310
8 0.7466000 0.5490030
S 1
1 0.2248000 1.0000000
S 1
1 0.0612400 1.0000000
P 3
1 13.5500000 0.0399190
2 2.9170000 0.2171690
3 0.7973000 0.5103190
P 1
1 0.2185000 1.0000000
P 1
1 0.0561100 1.0000000
D 1
1 0.8170000 1.0000000
D 1
1 0.2300000 1.0000000

5
input/molecule
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@ -1,5 +1,4 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
2 7 7 0 0 1 1 1 0 0
# Znuc x y z # Znuc x y z
N 0. 0. -1.04008632 He 0.0 0.0 0.0
N 0. 0. +1.04008632

5
input/molecule.xyz
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@ -1,4 +1,3 @@
2 1
N 0.0000000000 0.0000000000 -0.5503900175 He 0.0000000000 0.0000000000 0.0000000000
N 0.0000000000 0.0000000000 0.5503900175

2
input/options
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@ -9,7 +9,7 @@
# GF: maxSCF thresh DIIS n_diis lin renorm BSE TDA eta # GF: maxSCF thresh DIIS n_diis lin renorm BSE TDA eta
256 0.00001 T 5 T 3 T T 0.00367493 256 0.00001 T 5 T 3 T T 0.00367493
# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA_W TDA G0W GW0 lin eta # GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA_W TDA G0W GW0 lin eta
256 0.00001 T 5 F F T F F F F T 0.00367493 256 0.00001 T 5 F F T T T F F T 0.00367493
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift

1
src/QuAcK/AOtoMO_integral_transform.f90
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@ -73,6 +73,7 @@ subroutine AOtoMO_integral_transform(nBas,c,ERI_AO_basis,ERI_MO_basis)
do nu=1,nBas do nu=1,nBas
ERI_MO_basis(i,j,k,l) = ERI_MO_basis(i,j,k,l) + c(nu,j)*scr(i,nu,k,l) ERI_MO_basis(i,j,k,l) = ERI_MO_basis(i,j,k,l) + c(nu,j)*scr(i,nu,k,l)
enddo enddo
print*,i,k,j,l,ERI_MO_basis(i,j,k,l)
enddo enddo
enddo enddo
enddo enddo

69
src/QuAcK/Bethe_Salpeter_AB_matrix_dynamic.f90
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@ -1,4 +1,5 @@
subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,A_dyn,B_dyn) subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho, &
Ap,Am,Bp,Bm)
! Compute the dynamic part of the Bethe-Salpeter equation matrices ! Compute the dynamic part of the Bethe-Salpeter equation matrices
@ -18,18 +19,26 @@ subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,O
! Local variables ! Local variables
integer :: maxS integer :: maxS
double precision :: chi_A,chi_B,eps,eps_A,eps_B double precision :: chi_A,chi_B
double precision :: chi_Ap,chi_Bp,eps_Ap,eps_Bp
double precision :: chi_Am,chi_Bm,eps_Am,eps_Bm
integer :: i,j,a,b,ia,jb,kc integer :: i,j,a,b,ia,jb,kc
! Output variables ! Output variables
double precision,intent(out) :: A_dyn(nS,nS) double precision,intent(out) :: Ap(nS,nS)
double precision,intent(out) :: B_dyn(nS,nS) double precision,intent(out) :: Am(nS,nS)
double precision,intent(out) :: Bp(nS,nS)
double precision,intent(out) :: Bm(nS,nS)
! Initialization ! Initialization
A_dyn(:,:) = 0d0 Ap(:,:) = 0d0
B_dyn(:,:) = 0d0 Am(:,:) = 0d0
Bp(:,:) = 0d0
Bm(:,:) = 0d0
! Number of poles taken into account ! Number of poles taken into account
@ -56,31 +65,51 @@ subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,O
enddo enddo
A_dyn(ia,jb) = A_dyn(ia,jb) - 4d0*lambda*chi_A Ap(ia,jb) = Ap(ia,jb) - 4d0*lambda*chi_A
B_dyn(ia,jb) = B_dyn(ia,jb) - 4d0*lambda*chi_B Am(ia,jb) = Am(ia,jb) - 4d0*lambda*chi_A
chi_A = 0d0 Bp(ia,jb) = Bp(ia,jb) - 4d0*lambda*chi_B
chi_B = 0d0 Bm(ia,jb) = Bm(ia,jb) - 4d0*lambda*chi_B
chi_Ap = 0d0
chi_Am = 0d0
chi_Bp = 0d0
chi_Bm = 0d0
do kc=1,maxS do kc=1,maxS
eps_A = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)) eps_Ap = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*eps_A/(eps_A**2 + eta**2) chi_Ap = chi_Ap + rho(i,j,kc)*rho(a,b,kc)*eps_Ap/(eps_Ap**2 + eta**2)
eps_A = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)) eps_Ap = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*eps_A/(eps_A**2 + eta**2) chi_Ap = chi_Ap + rho(i,j,kc)*rho(a,b,kc)*eps_Ap/(eps_Ap**2 + eta**2)
eps_B = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)) eps_Am = - OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*eps_B/(eps_B**2 + eta**2) chi_Am = chi_Am + rho(i,j,kc)*rho(a,b,kc)*eps_Am/(eps_Am**2 + eta**2)
eps_B = + OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)) eps_Am = - OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*eps_B/(eps_B**2 + eta**2) chi_Am = chi_Am + rho(i,j,kc)*rho(a,b,kc)*eps_Am/(eps_Am**2 + eta**2)
eps_Bp = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
chi_Bp = chi_Bp + rho(i,b,kc)*rho(a,j,kc)*eps_Bp/(eps_Bp**2 + eta**2)
eps_Bp = + OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
chi_Bp = chi_Bp + rho(i,b,kc)*rho(a,j,kc)*eps_Bp/(eps_Bp**2 + eta**2)
eps_Bm = - OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
chi_Bm = chi_Bm + rho(i,b,kc)*rho(a,j,kc)*eps_Bm/(eps_Bm**2 + eta**2)
eps_Bm = - OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
chi_Bm = chi_Bm + rho(i,b,kc)*rho(a,j,kc)*eps_Bm/(eps_Bm**2 + eta**2)
enddo enddo
A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi_A Ap(ia,jb) = Ap(ia,jb) - 2d0*lambda*chi_Ap
Am(ia,jb) = Am(ia,jb) - 2d0*lambda*chi_Am
B_dyn(ia,jb) = B_dyn(ia,jb) - 2d0*lambda*chi_B Bp(ia,jb) = Bp(ia,jb) - 2d0*lambda*chi_Bp
Bm(ia,jb) = Bm(ia,jb) - 2d0*lambda*chi_Bm
enddo enddo
enddo enddo

64
src/QuAcK/Bethe_Salpeter_ZAB_matrix_dynamic.f90
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@ -1,6 +1,7 @@
subroutine Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,ZA,ZB) subroutine Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho, &
ZAp,ZAm,ZBp,ZBm)
! Compute the dynamic part of the Bethe-Salpeter equation matrices ! Compute the dynamic part of the renormalization for the Bethe-Salpeter equation matrices
implicit none implicit none
include 'parameters.h' include 'parameters.h'
@ -18,19 +19,25 @@ subroutine Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,
! Local variables ! Local variables
integer :: maxS integer :: maxS
double precision :: chi_A,chi_B double precision :: chi_Ap,chi_Bp,eps_Ap,eps_Bp
double precision :: eps_A,eps_B double precision :: chi_Am,chi_Bm,eps_Am,eps_Bm
integer :: i,j,a,b,ia,jb,kc integer :: i,j,a,b,ia,jb,kc
! Output variables ! Output variables
double precision,intent(out) :: ZA(nS,nS) double precision,intent(out) :: ZAp(nS,nS)
double precision,intent(out) :: ZB(nS,nS) double precision,intent(out) :: ZAm(nS,nS)
double precision,intent(out) :: ZBp(nS,nS)
double precision,intent(out) :: ZBm(nS,nS)
! Initialization ! Initialization
ZA(:,:) = 0d0 ZAp(:,:) = 0d0
ZB(:,:) = 0d0 ZAm(:,:) = 0d0
ZBp(:,:) = 0d0
ZBm(:,:) = 0d0
! Number of poles taken into account ! Number of poles taken into account
@ -47,28 +54,45 @@ subroutine Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,
do b=nO+1,nBas-nR do b=nO+1,nBas-nR
jb = jb + 1 jb = jb + 1
chi_A = 0d0 chi_Ap = 0d0
chi_B = 0d0 chi_Am = 0d0
chi_Bp = 0d0
chi_Bm = 0d0
do kc=1,maxS do kc=1,maxS
eps_A = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)) eps_Ap = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*(eps_A**2 - eta**2)/(eps_A**2 + eta**2)**2 chi_Ap = chi_Ap + rho(i,j,kc)*rho(a,b,kc)*(eps_Ap**2 - eta**2)/(eps_Ap**2 + eta**2)**2
eps_A = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)) eps_Ap = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*(eps_A**2 - eta**2)/(eps_A**2 + eta**2)**2 chi_Ap = chi_Ap + rho(i,j,kc)*rho(a,b,kc)*(eps_Ap**2 - eta**2)/(eps_Ap**2 + eta**2)**2
eps_B = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)) eps_Am = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*(eps_B**2 - eta**2)/(eps_B**2 + eta**2)**2 chi_Am = chi_Am + rho(i,j,kc)*rho(a,b,kc)*(eps_Am**2 - eta**2)/(eps_Am**2 + eta**2)**2
eps_B = + OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)) eps_Am = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*(eps_B**2 - eta**2)/(eps_B**2 + eta**2)**2 chi_Am = chi_Am + rho(i,j,kc)*rho(a,b,kc)*(eps_Am**2 - eta**2)/(eps_Am**2 + eta**2)**2
eps_Bp = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
chi_Bp = chi_Bp + rho(i,b,kc)*rho(a,j,kc)*(eps_Bp**2 - eta**2)/(eps_Bp**2 + eta**2)**2
eps_Bp = + OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
chi_Bp = chi_Bp + rho(i,b,kc)*rho(a,j,kc)*(eps_Bp**2 - eta**2)/(eps_Bp**2 + eta**2)**2
eps_Bm = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
chi_Bm = chi_Bm + rho(i,b,kc)*rho(a,j,kc)*(eps_Bm**2 - eta**2)/(eps_Bm**2 + eta**2)**2
eps_Bm = + OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
chi_Bm = chi_Bm + rho(i,b,kc)*rho(a,j,kc)*(eps_Bm**2 - eta**2)/(eps_Bm**2 + eta**2)**2
enddo enddo
ZA(ia,jb) = ZA(ia,jb) + 2d0*lambda*chi_A ZAp(ia,jb) = ZAp(ia,jb) + 2d0*lambda*chi_Ap
ZAm(ia,jb) = ZAm(ia,jb) + 2d0*lambda*chi_Am
ZB(ia,jb) = ZB(ia,jb) + 2d0*lambda*chi_B ZBp(ia,jb) = ZBp(ia,jb) + 2d0*lambda*chi_Bp
ZBm(ia,jb) = ZBm(ia,jb) + 2d0*lambda*chi_Bm
enddo enddo
enddo enddo

46
src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90
View File

@ -36,17 +36,23 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
double precision,allocatable :: X(:) double precision,allocatable :: X(:)
double precision,allocatable :: Y(:) double precision,allocatable :: Y(:)
double precision,allocatable :: A_dyn(:,:) double precision,allocatable :: Ap_dyn(:,:)
double precision,allocatable :: ZA_dyn(:,:) double precision,allocatable :: ZAp_dyn(:,:)
double precision,allocatable :: B_dyn(:,:) double precision,allocatable :: Bp_dyn(:,:)
double precision,allocatable :: ZB_dyn(:,:) double precision,allocatable :: ZBp_dyn(:,:)
double precision,allocatable :: Am_dyn(:,:)
double precision,allocatable :: ZAm_dyn(:,:)
double precision,allocatable :: Bm_dyn(:,:)
double precision,allocatable :: ZBm_dyn(:,:)
! Memory allocation ! Memory allocation
allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),ZA_dyn(nS,nS)) allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS))
if(.not.dTDA) allocate(B_dyn(nS,nS),ZB_dyn(nS,nS)) 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
@ -74,37 +80,37 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
! Resonant part of the BSE correction for dynamical TDA ! Resonant part of the BSE correction for dynamical TDA
call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:), & call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:), &
A_dyn(:,:)) Ap_dyn(:,:))
! Renormalization factor of the resonant parts for dynamical TDA ! Renormalization factor of the resonant parts for dynamical TDA
call Bethe_Salpeter_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:), & call Bethe_Salpeter_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:), &
ZA_dyn(:,:)) ZAp_dyn(:,:))
ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:))) ZDyn(ia) = dot_product(X(:),matmul(ZAp_dyn(:,:),X(:)))
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:)))
else else
! Resonant and anti-resonant part of the BSE correction ! 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(:,:,:), & call Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:), &
A_dyn(:,:),B_dyn(:,:)) Ap_dyn(:,:),Am_dyn(:,:),Bp_dyn(:,:),Bm_dyn(:,:))
! Renormalization factor of the resonant and anti-resonant parts ! 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(:,:,:), & 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(:))) & ZDyn(ia) = dot_product(X(:),matmul(ZAp_dyn(:,:),X(:))) &
- dot_product(Y(:),matmul(ZA_dyn(:,:),Y(:))) & - dot_product(Y(:),matmul(ZAm_dyn(:,:),Y(:))) &
+ dot_product(X(:),matmul(ZB_dyn(:,:),Y(:))) & + dot_product(X(:),matmul(ZBp_dyn(:,:),Y(:))) &
- dot_product(Y(:),matmul(ZB_dyn(:,:),X(:))) - dot_product(Y(:),matmul(ZBm_dyn(:,:),X(:)))
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) & OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:))) &
- dot_product(Y(:),matmul(A_dyn(:,:),Y(:))) & - dot_product(Y(:),matmul(Am_dyn(:,:),Y(:))) &
+ dot_product(X(:),matmul(B_dyn(:,:),Y(:))) & + dot_product(X(:),matmul(Bp_dyn(:,:),Y(:))) &
- dot_product(Y(:),matmul(B_dyn(:,:),X(:))) - dot_product(Y(:),matmul(Bm_dyn(:,:),X(:)))
end if end if