mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:42 +01:00
iterative dynamic correction for BSE
This commit is contained in:
parent
629a166e03
commit
a02bebdd88
@ -2,4 +2,4 @@
|
|||||||
2 1 1 0 0
|
2 1 1 0 0
|
||||||
# Znuc x y z
|
# Znuc x y z
|
||||||
H 0. 0. 0.
|
H 0. 0. 0.
|
||||||
H 0. 0. 3.7
|
H 0. 0. 1.4
|
||||||
|
|||||||
125
input/basis
125
input/basis
@ -1,71 +1,92 @@
|
|||||||
1 9
|
1 14
|
||||||
S 8
|
S 8
|
||||||
1 9046.0000000 0.0007000
|
1 11420.0000000 0.0005230
|
||||||
2 1357.0000000 0.0053890
|
2 1712.0000000 0.0040450
|
||||||
3 309.3000000 0.0274060
|
3 389.3000000 0.0207750
|
||||||
4 87.7300000 0.1032070
|
4 110.0000000 0.0807270
|
||||||
5 28.5600000 0.2787230
|
5 35.5700000 0.2330740
|
||||||
6 10.2100000 0.4485400
|
6 12.5400000 0.4335010
|
||||||
7 3.8380000 0.2782380
|
7 4.6440000 0.3474720
|
||||||
8 0.7466000 0.0154400
|
8 0.5118000 -0.0085080
|
||||||
S 8
|
S 8
|
||||||
1 9046.0000000 -0.0001530
|
1 11420.0000000 -0.0001150
|
||||||
2 1357.0000000 -0.0012080
|
2 1712.0000000 -0.0008950
|
||||||
3 309.3000000 -0.0059920
|
3 389.3000000 -0.0046240
|
||||||
4 87.7300000 -0.0245440
|
4 110.0000000 -0.0185280
|
||||||
5 28.5600000 -0.0674590
|
5 35.5700000 -0.0573390
|
||||||
6 10.2100000 -0.1580780
|
6 12.5400000 -0.1320760
|
||||||
7 3.8380000 -0.1218310
|
7 4.6440000 -0.1725100
|
||||||
8 0.7466000 0.5490030
|
8 0.5118000 0.5999440
|
||||||
S 1
|
S 1
|
||||||
1 0.2248000 1.0000000
|
1 1.2930000 1.0000000
|
||||||
S 1
|
S 1
|
||||||
1 0.0612400 1.0000000
|
1 0.1787000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0576000 1.0000000
|
||||||
P 3
|
P 3
|
||||||
1 13.5500000 0.0399190
|
1 26.6300000 0.0146700
|
||||||
2 2.9170000 0.2171690
|
2 5.9480000 0.0917640
|
||||||
3 0.7973000 0.5103190
|
3 1.7420000 0.2986830
|
||||||
P 1
|
P 1
|
||||||
1 0.2185000 1.0000000
|
1 0.5550000 1.0000000
|
||||||
P 1
|
P 1
|
||||||
1 0.0561100 1.0000000
|
1 0.1725000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0491000 1.0000000
|
||||||
D 1
|
D 1
|
||||||
1 0.8170000 1.0000000
|
1 1.6540000 1.0000000
|
||||||
D 1
|
D 1
|
||||||
1 0.2300000 1.0000000
|
1 0.4690000 1.0000000
|
||||||
2 9
|
D 1
|
||||||
|
1 0.1510000 1.0000000
|
||||||
|
F 1
|
||||||
|
1 1.0930000 1.0000000
|
||||||
|
F 1
|
||||||
|
1 0.3640000 1.0000000
|
||||||
|
2 14
|
||||||
S 8
|
S 8
|
||||||
1 9046.0000000 0.0007000
|
1 11420.0000000 0.0005230
|
||||||
2 1357.0000000 0.0053890
|
2 1712.0000000 0.0040450
|
||||||
3 309.3000000 0.0274060
|
3 389.3000000 0.0207750
|
||||||
4 87.7300000 0.1032070
|
4 110.0000000 0.0807270
|
||||||
5 28.5600000 0.2787230
|
5 35.5700000 0.2330740
|
||||||
6 10.2100000 0.4485400
|
6 12.5400000 0.4335010
|
||||||
7 3.8380000 0.2782380
|
7 4.6440000 0.3474720
|
||||||
8 0.7466000 0.0154400
|
8 0.5118000 -0.0085080
|
||||||
S 8
|
S 8
|
||||||
1 9046.0000000 -0.0001530
|
1 11420.0000000 -0.0001150
|
||||||
2 1357.0000000 -0.0012080
|
2 1712.0000000 -0.0008950
|
||||||
3 309.3000000 -0.0059920
|
3 389.3000000 -0.0046240
|
||||||
4 87.7300000 -0.0245440
|
4 110.0000000 -0.0185280
|
||||||
5 28.5600000 -0.0674590
|
5 35.5700000 -0.0573390
|
||||||
6 10.2100000 -0.1580780
|
6 12.5400000 -0.1320760
|
||||||
7 3.8380000 -0.1218310
|
7 4.6440000 -0.1725100
|
||||||
8 0.7466000 0.5490030
|
8 0.5118000 0.5999440
|
||||||
S 1
|
S 1
|
||||||
1 0.2248000 1.0000000
|
1 1.2930000 1.0000000
|
||||||
S 1
|
S 1
|
||||||
1 0.0612400 1.0000000
|
1 0.1787000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0576000 1.0000000
|
||||||
P 3
|
P 3
|
||||||
1 13.5500000 0.0399190
|
1 26.6300000 0.0146700
|
||||||
2 2.9170000 0.2171690
|
2 5.9480000 0.0917640
|
||||||
3 0.7973000 0.5103190
|
3 1.7420000 0.2986830
|
||||||
P 1
|
P 1
|
||||||
1 0.2185000 1.0000000
|
1 0.5550000 1.0000000
|
||||||
P 1
|
P 1
|
||||||
1 0.0561100 1.0000000
|
1 0.1725000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0491000 1.0000000
|
||||||
D 1
|
D 1
|
||||||
1 0.8170000 1.0000000
|
1 1.6540000 1.0000000
|
||||||
D 1
|
D 1
|
||||||
1 0.2300000 1.0000000
|
1 0.4690000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.1510000 1.0000000
|
||||||
|
F 1
|
||||||
|
1 1.0930000 1.0000000
|
||||||
|
F 1
|
||||||
|
1 0.3640000 1.0000000
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -13,7 +13,7 @@
|
|||||||
# G0F2 evGF2 G0F3 evGF3
|
# G0F2 evGF2 G0F3 evGF3
|
||||||
F F F F
|
F F F F
|
||||||
# G0W0 evGW qsGW
|
# G0W0 evGW qsGW
|
||||||
T T F
|
T F F
|
||||||
# G0T0 evGT qsGT
|
# G0T0 evGT qsGT
|
||||||
F F F
|
F F F
|
||||||
# MCMP2
|
# MCMP2
|
||||||
|
|||||||
@ -9,7 +9,7 @@
|
|||||||
# GF: maxSCF thresh DIIS n_diis lin renorm
|
# GF: maxSCF thresh DIIS n_diis lin renorm
|
||||||
256 0.00001 T 5 T 3
|
256 0.00001 T 5 T 3
|
||||||
# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
|
# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
|
||||||
256 0.00001 T 5 F F T F F F T 0.00367493
|
256 0.00001 T 10 F F T F 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
|
||||||
|
|||||||
125
input/weight
125
input/weight
@ -1,71 +1,92 @@
|
|||||||
1 9
|
1 14
|
||||||
S 8
|
S 8
|
||||||
1 9046.0000000 0.0007000
|
1 11420.0000000 0.0005230
|
||||||
2 1357.0000000 0.0053890
|
2 1712.0000000 0.0040450
|
||||||
3 309.3000000 0.0274060
|
3 389.3000000 0.0207750
|
||||||
4 87.7300000 0.1032070
|
4 110.0000000 0.0807270
|
||||||
5 28.5600000 0.2787230
|
5 35.5700000 0.2330740
|
||||||
6 10.2100000 0.4485400
|
6 12.5400000 0.4335010
|
||||||
7 3.8380000 0.2782380
|
7 4.6440000 0.3474720
|
||||||
8 0.7466000 0.0154400
|
8 0.5118000 -0.0085080
|
||||||
S 8
|
S 8
|
||||||
1 9046.0000000 -0.0001530
|
1 11420.0000000 -0.0001150
|
||||||
2 1357.0000000 -0.0012080
|
2 1712.0000000 -0.0008950
|
||||||
3 309.3000000 -0.0059920
|
3 389.3000000 -0.0046240
|
||||||
4 87.7300000 -0.0245440
|
4 110.0000000 -0.0185280
|
||||||
5 28.5600000 -0.0674590
|
5 35.5700000 -0.0573390
|
||||||
6 10.2100000 -0.1580780
|
6 12.5400000 -0.1320760
|
||||||
7 3.8380000 -0.1218310
|
7 4.6440000 -0.1725100
|
||||||
8 0.7466000 0.5490030
|
8 0.5118000 0.5999440
|
||||||
S 1
|
S 1
|
||||||
1 0.2248000 1.0000000
|
1 1.2930000 1.0000000
|
||||||
S 1
|
S 1
|
||||||
1 0.0612400 1.0000000
|
1 0.1787000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0576000 1.0000000
|
||||||
P 3
|
P 3
|
||||||
1 13.5500000 0.0399190
|
1 26.6300000 0.0146700
|
||||||
2 2.9170000 0.2171690
|
2 5.9480000 0.0917640
|
||||||
3 0.7973000 0.5103190
|
3 1.7420000 0.2986830
|
||||||
P 1
|
P 1
|
||||||
1 0.2185000 1.0000000
|
1 0.5550000 1.0000000
|
||||||
P 1
|
P 1
|
||||||
1 0.0561100 1.0000000
|
1 0.1725000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0491000 1.0000000
|
||||||
D 1
|
D 1
|
||||||
1 0.8170000 1.0000000
|
1 1.6540000 1.0000000
|
||||||
D 1
|
D 1
|
||||||
1 0.2300000 1.0000000
|
1 0.4690000 1.0000000
|
||||||
2 9
|
D 1
|
||||||
|
1 0.1510000 1.0000000
|
||||||
|
F 1
|
||||||
|
1 1.0930000 1.0000000
|
||||||
|
F 1
|
||||||
|
1 0.3640000 1.0000000
|
||||||
|
2 14
|
||||||
S 8
|
S 8
|
||||||
1 9046.0000000 0.0007000
|
1 11420.0000000 0.0005230
|
||||||
2 1357.0000000 0.0053890
|
2 1712.0000000 0.0040450
|
||||||
3 309.3000000 0.0274060
|
3 389.3000000 0.0207750
|
||||||
4 87.7300000 0.1032070
|
4 110.0000000 0.0807270
|
||||||
5 28.5600000 0.2787230
|
5 35.5700000 0.2330740
|
||||||
6 10.2100000 0.4485400
|
6 12.5400000 0.4335010
|
||||||
7 3.8380000 0.2782380
|
7 4.6440000 0.3474720
|
||||||
8 0.7466000 0.0154400
|
8 0.5118000 -0.0085080
|
||||||
S 8
|
S 8
|
||||||
1 9046.0000000 -0.0001530
|
1 11420.0000000 -0.0001150
|
||||||
2 1357.0000000 -0.0012080
|
2 1712.0000000 -0.0008950
|
||||||
3 309.3000000 -0.0059920
|
3 389.3000000 -0.0046240
|
||||||
4 87.7300000 -0.0245440
|
4 110.0000000 -0.0185280
|
||||||
5 28.5600000 -0.0674590
|
5 35.5700000 -0.0573390
|
||||||
6 10.2100000 -0.1580780
|
6 12.5400000 -0.1320760
|
||||||
7 3.8380000 -0.1218310
|
7 4.6440000 -0.1725100
|
||||||
8 0.7466000 0.5490030
|
8 0.5118000 0.5999440
|
||||||
S 1
|
S 1
|
||||||
1 0.2248000 1.0000000
|
1 1.2930000 1.0000000
|
||||||
S 1
|
S 1
|
||||||
1 0.0612400 1.0000000
|
1 0.1787000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0576000 1.0000000
|
||||||
P 3
|
P 3
|
||||||
1 13.5500000 0.0399190
|
1 26.6300000 0.0146700
|
||||||
2 2.9170000 0.2171690
|
2 5.9480000 0.0917640
|
||||||
3 0.7973000 0.5103190
|
3 1.7420000 0.2986830
|
||||||
P 1
|
P 1
|
||||||
1 0.2185000 1.0000000
|
1 0.5550000 1.0000000
|
||||||
P 1
|
P 1
|
||||||
1 0.0561100 1.0000000
|
1 0.1725000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0491000 1.0000000
|
||||||
D 1
|
D 1
|
||||||
1 0.8170000 1.0000000
|
1 1.6540000 1.0000000
|
||||||
D 1
|
D 1
|
||||||
1 0.2300000 1.0000000
|
1 0.4690000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.1510000 1.0000000
|
||||||
|
F 1
|
||||||
|
1 1.0930000 1.0000000
|
||||||
|
F 1
|
||||||
|
1 0.3640000 1.0000000
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -25,6 +25,7 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
|||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
|
logical :: evDyn = .false.
|
||||||
integer :: ispin
|
integer :: ispin
|
||||||
double precision,allocatable :: OmBSE(:,:)
|
double precision,allocatable :: OmBSE(:,:)
|
||||||
double precision,allocatable :: XpY_BSE(:,:,:)
|
double precision,allocatable :: XpY_BSE(:,:,:)
|
||||||
@ -66,8 +67,15 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
|||||||
|
|
||||||
! Compute dynamic correction for BSE via perturbation theory
|
! Compute dynamic correction for BSE via perturbation theory
|
||||||
|
|
||||||
|
if(evDyn) then
|
||||||
|
|
||||||
|
call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
|
||||||
|
XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
|
||||||
|
else
|
||||||
|
|
||||||
call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
|
call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
|
||||||
XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
|
XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
|
||||||
|
end if
|
||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
@ -97,9 +105,15 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
|||||||
|
|
||||||
! Compute dynamic correction for BSE via perturbation theory
|
! Compute dynamic correction for BSE via perturbation theory
|
||||||
|
|
||||||
|
if(evDyn) then
|
||||||
|
|
||||||
|
call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
|
||||||
|
XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
|
||||||
|
else
|
||||||
|
|
||||||
call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
|
call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
|
||||||
XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
|
XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
|
||||||
|
end if
|
||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
|
|||||||
@ -48,12 +48,12 @@ subroutine Bethe_Salpeter_ZB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,O
|
|||||||
chi = 0d0
|
chi = 0d0
|
||||||
do kc=1,maxS
|
do kc=1,maxS
|
||||||
|
|
||||||
eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))**2 + eta**2
|
|
||||||
chi = chi + rho(i,b,kc)*rho(a,j,kc)*((OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))/eps)**2
|
|
||||||
|
|
||||||
eps = (OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))**2 + eta**2
|
eps = (OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))**2 + eta**2
|
||||||
chi = chi + rho(i,b,kc)*rho(a,j,kc)*((OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))/eps)**2
|
chi = chi + rho(i,b,kc)*rho(a,j,kc)*((OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))/eps)**2
|
||||||
|
|
||||||
|
eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))**2 + eta**2
|
||||||
|
chi = chi + rho(i,b,kc)*rho(a,j,kc)*((OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))/eps)**2
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
ZB_dyn(ia,jb) = ZB_dyn(ia,jb) + 2d0*lambda*chi
|
ZB_dyn(ia,jb) = ZB_dyn(ia,jb) + 2d0*lambda*chi
|
||||||
|
|||||||
@ -25,7 +25,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
|
|||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
logical :: TDA_dyn = .false.
|
logical :: TDA_dyn = .true.
|
||||||
integer :: ia
|
integer :: ia
|
||||||
integer,parameter :: maxS = 10
|
integer,parameter :: maxS = 10
|
||||||
double precision :: gapGW
|
double precision :: gapGW
|
||||||
|
|||||||
133
src/QuAcK/Bethe_Salpeter_dynamic_perturbation_iterative.f90
Normal file
133
src/QuAcK/Bethe_Salpeter_dynamic_perturbation_iterative.f90
Normal file
@ -0,0 +1,133 @@
|
|||||||
|
subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho)
|
||||||
|
|
||||||
|
! Compute self-consistently the dynamical effects via perturbation theory for BSE
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
include 'parameters.h'
|
||||||
|
|
||||||
|
! Input variables
|
||||||
|
|
||||||
|
logical,intent(in) :: TDA
|
||||||
|
double precision,intent(in) :: eta
|
||||||
|
integer,intent(in) :: nBas
|
||||||
|
integer,intent(in) :: nC
|
||||||
|
integer,intent(in) :: nO
|
||||||
|
integer,intent(in) :: nV
|
||||||
|
integer,intent(in) :: nR
|
||||||
|
integer,intent(in) :: nS
|
||||||
|
|
||||||
|
double precision,intent(in) :: eGW(nBas)
|
||||||
|
double precision,intent(in) :: OmRPA(nS)
|
||||||
|
double precision,intent(in) :: OmBSE(nS)
|
||||||
|
double precision,intent(in) :: XpY(nS,nS)
|
||||||
|
double precision,intent(in) :: XmY(nS,nS)
|
||||||
|
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||||
|
|
||||||
|
! Local variables
|
||||||
|
|
||||||
|
logical :: TDA_dyn = .true.
|
||||||
|
integer :: ia
|
||||||
|
integer,parameter :: maxS = 10
|
||||||
|
double precision :: gapGW
|
||||||
|
|
||||||
|
integer :: nSCF
|
||||||
|
integer :: maxSCF = 10
|
||||||
|
double precision :: Conv
|
||||||
|
double precision :: thresh = 1d-5
|
||||||
|
|
||||||
|
|
||||||
|
double precision,allocatable :: OmDyn(:)
|
||||||
|
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 :: ZA_dyn(:,:)
|
||||||
|
double precision,allocatable :: ZB_dyn(:,:)
|
||||||
|
|
||||||
|
! Memory allocation
|
||||||
|
|
||||||
|
allocate(OmDyn(nS),OmOld(nS),X(nS),Y(nS),A_dyn(nS,nS))
|
||||||
|
|
||||||
|
if(.not.TDA_dyn) allocate(B_dyn(nS,nS))
|
||||||
|
|
||||||
|
gapGW = eGW(nO+1) - eGW(nO)
|
||||||
|
|
||||||
|
Conv = 1d0
|
||||||
|
nSCF = 0
|
||||||
|
OmOld(:) = OmBSE(:)
|
||||||
|
|
||||||
|
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||||
|
write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies '
|
||||||
|
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
do while(Conv > thresh .and. nSCF < maxSCF)
|
||||||
|
|
||||||
|
nSCF = nSCF + 1
|
||||||
|
|
||||||
|
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||||
|
write(*,'(2X,A15,I3)') 'Iteration n.',nSCF
|
||||||
|
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||||
|
write(*,'(2X,A5,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)'
|
||||||
|
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||||
|
|
||||||
|
do ia=1,min(nS,maxS)
|
||||||
|
|
||||||
|
|
||||||
|
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
|
||||||
|
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
|
||||||
|
|
||||||
|
! 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(:,:))
|
||||||
|
|
||||||
|
! First-order correction
|
||||||
|
|
||||||
|
if(TDA_dyn) then
|
||||||
|
|
||||||
|
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:)))
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
! Anti-resonant part of the BSE correction
|
||||||
|
|
||||||
|
call Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmOld(ia),rho(:,:,:),B_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(:)))
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6)') &
|
||||||
|
ia,OmBSE(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV,OmDyn(ia)*HaToeV
|
||||||
|
|
||||||
|
if(OmBSE(ia) > gapGW) write(*,*) ' !!! BSE neutral excitation larger than the GW gap !!! '
|
||||||
|
|
||||||
|
end do
|
||||||
|
|
||||||
|
Conv = maxval(abs(OmBSE(:) + OmDyn(:) - OmOld(:)))
|
||||||
|
OmOld(:) = OmBSE(:) + OmDyn(:)
|
||||||
|
|
||||||
|
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||||
|
write(*,'(2X,A20,1X,F10.6)') ' Convergence = ',Conv
|
||||||
|
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end do
|
||||||
|
|
||||||
|
! Did it actually converge?
|
||||||
|
|
||||||
|
if(nSCF == maxSCF) then
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||||
|
write(*,*)' Convergence failed '
|
||||||
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
end subroutine Bethe_Salpeter_dynamic_perturbation_iterative
|
||||||
@ -13,7 +13,7 @@ subroutine orthogonalization_matrix(ortho_type,nBas,S,X)
|
|||||||
|
|
||||||
logical :: debug
|
logical :: debug
|
||||||
double precision,allocatable :: UVec(:,:),Uval(:)
|
double precision,allocatable :: UVec(:,:),Uval(:)
|
||||||
double precision,parameter :: thresh = 1d-6
|
double precision,parameter :: thresh = 1d-8
|
||||||
|
|
||||||
integer :: i
|
integer :: i
|
||||||
|
|
||||||
@ -43,16 +43,14 @@ subroutine orthogonalization_matrix(ortho_type,nBas,S,X)
|
|||||||
|
|
||||||
do i=1,nBas
|
do i=1,nBas
|
||||||
|
|
||||||
if(Uval(i) > thresh) then
|
if(Uval(i) < thresh) then
|
||||||
|
|
||||||
Uval(i) = 1d0/sqrt(Uval(i))
|
write(*,*) 'Eigenvalue',i,'is very small in Lowdin orthogonalization = ',Uval(i)
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
write(*,*) 'Eigenvalue',i,'too small for Lowdin orthogonalization'
|
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
Uval(i) = 1d0/sqrt(Uval(i))
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
call ADAt(nBas,Uvec,Uval,X)
|
call ADAt(nBas,Uvec,Uval,X)
|
||||||
|
|||||||
@ -37,7 +37,7 @@ subroutine read_molecule(nNuc,nEl,nO,nC,nR)
|
|||||||
|
|
||||||
nO(:) = nEl(:)
|
nO(:) = nEl(:)
|
||||||
nC(:) = nCore/2
|
nC(:) = nCore/2
|
||||||
nR(:) = nRyd/2
|
nR(:) = nRyd
|
||||||
|
|
||||||
! Print results
|
! Print results
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user