mirror of
https://github.com/pfloos/quack
synced 2024-08-27 06:31:45 +02:00
BSE clean up
This commit is contained in:
parent
08d97376f2
commit
63e6be3b2c
@ -2,4 +2,4 @@
|
|||||||
2 7 7 0 0
|
2 7 7 0 0
|
||||||
# Znuc x y z
|
# Znuc x y z
|
||||||
C 0. 0. 0.
|
C 0. 0. 0.
|
||||||
O 0. 0. 2.106
|
O 0. 0. 2.134
|
||||||
|
@ -2,4 +2,4 @@
|
|||||||
2 9 9 0 0
|
2 9 9 0 0
|
||||||
# Znuc x y z
|
# Znuc x y z
|
||||||
F 0. 0. 0.
|
F 0. 0. 0.
|
||||||
F 0. 0. 2.6682933
|
F 0. 0. 2.622798396593
|
||||||
|
@ -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. 1.4
|
H 0. 0. 1.399
|
||||||
|
@ -2,4 +2,4 @@
|
|||||||
2 2 2 0 0
|
2 2 2 0 0
|
||||||
# Znuc x y z
|
# Znuc x y z
|
||||||
Li 0. 0. 0.
|
Li 0. 0. 0.
|
||||||
H 0. 0. 3.0141132
|
H 0. 0. 3.017
|
||||||
|
97
input/basis
97
input/basis
@ -1,49 +1,72 @@
|
|||||||
1 9
|
1 15
|
||||||
S 8
|
S 9
|
||||||
1 1469.0000000 0.0007660
|
1 6601.0000000 0.0001170
|
||||||
2 220.5000000 0.0058920
|
2 989.7000000 0.0009110
|
||||||
3 50.2600000 0.0296710
|
3 225.7000000 0.0047280
|
||||||
4 14.2400000 0.1091800
|
4 64.2900000 0.0191970
|
||||||
5 4.5810000 0.2827890
|
5 21.1800000 0.0630470
|
||||||
6 1.5800000 0.4531230
|
6 7.7240000 0.1632080
|
||||||
7 0.5640000 0.2747740
|
7 3.0030000 0.3148270
|
||||||
8 0.0734500 0.0097510
|
8 1.2120000 0.3939360
|
||||||
S 8
|
9 0.4930000 0.1969180
|
||||||
1 1469.0000000 -0.0001200
|
S 9
|
||||||
2 220.5000000 -0.0009230
|
1 6601.0000000 -0.0000180
|
||||||
3 50.2600000 -0.0046890
|
2 989.7000000 -0.0001420
|
||||||
4 14.2400000 -0.0176820
|
3 225.7000000 -0.0007410
|
||||||
5 4.5810000 -0.0489020
|
4 64.2900000 -0.0030200
|
||||||
6 1.5800000 -0.0960090
|
5 21.1800000 -0.0101230
|
||||||
7 0.5640000 -0.1363800
|
6 7.7240000 -0.0270940
|
||||||
8 0.0734500 0.5751020
|
7 3.0030000 -0.0573590
|
||||||
|
8 1.2120000 -0.0938950
|
||||||
|
9 0.4930000 -0.1210910
|
||||||
S 1
|
S 1
|
||||||
1 0.0280500 1.0000000
|
1 0.0951500 1.0000000
|
||||||
S 1
|
S 1
|
||||||
1 0.0086400 1.0000000
|
1 0.0479100 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0222000 1.0000000
|
||||||
P 3
|
P 3
|
||||||
1 1.5340000 0.0227840
|
1 6.2500000 0.0033880
|
||||||
2 0.2749000 0.1391070
|
2 1.3700000 0.0193160
|
||||||
3 0.0736200 0.5003750
|
3 0.3672000 0.0791040
|
||||||
P 1
|
P 1
|
||||||
1 0.0240300 1.0000000
|
1 0.1192000 1.0000000
|
||||||
P 1
|
P 1
|
||||||
1 0.0057900 1.0000000
|
1 0.0447400 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0179500 1.0000000
|
||||||
D 1
|
D 1
|
||||||
1 0.1239000 1.0000000
|
1 0.3440000 1.0000000
|
||||||
D 1
|
D 1
|
||||||
1 0.0725000 1.0000000
|
1 0.1530000 1.0000000
|
||||||
2 5
|
D 1
|
||||||
|
1 0.0680000 1.0000000
|
||||||
|
F 1
|
||||||
|
1 0.2460000 1.0000000
|
||||||
|
F 1
|
||||||
|
1 0.1292000 1.0000000
|
||||||
|
G 1
|
||||||
|
1 0.2380000 1.0000000
|
||||||
|
2 10
|
||||||
S 3
|
S 3
|
||||||
1 13.0100000 0.0196850
|
1 82.6400000 0.0020060
|
||||||
2 1.9620000 0.1379770
|
2 12.4100000 0.0153430
|
||||||
3 0.4446000 0.4781480
|
3 2.8240000 0.0755790
|
||||||
S 1
|
S 1
|
||||||
1 0.1220000 1.0000000
|
1 0.7977000 1.0000000
|
||||||
S 1
|
S 1
|
||||||
1 0.0297400 1.0000000
|
1 0.2581000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0898900 1.0000000
|
||||||
P 1
|
P 1
|
||||||
1 0.7270000 1.0000000
|
1 2.2920000 1.0000000
|
||||||
P 1
|
P 1
|
||||||
1 0.1410000 1.0000000
|
1 0.8380000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.2920000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 2.0620000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.6620000 1.0000000
|
||||||
|
F 1
|
||||||
|
1 1.3970000 1.0000000
|
||||||
|
@ -7,10 +7,10 @@
|
|||||||
# CIS RPA RPAx ppRPA ADC
|
# CIS RPA RPAx ppRPA ADC
|
||||||
F F F F F
|
F F F F F
|
||||||
# GF2 GF3
|
# GF2 GF3
|
||||||
T F
|
F F
|
||||||
# G0W0 evGW qsGW
|
# G0W0 evGW qsGW
|
||||||
F F F
|
|
||||||
# G0T0 evGT qsGT
|
|
||||||
T F F
|
T F F
|
||||||
|
# G0T0 evGT qsGT
|
||||||
|
F F F
|
||||||
# MCMP2
|
# MCMP2
|
||||||
F
|
F
|
||||||
|
@ -2,4 +2,4 @@
|
|||||||
2 2 2 0 0
|
2 2 2 0 0
|
||||||
# Znuc x y z
|
# Znuc x y z
|
||||||
Li 0. 0. 0.
|
Li 0. 0. 0.
|
||||||
H 0. 0. 3.0141132
|
H 0. 0. 3.017
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
2
|
2
|
||||||
|
|
||||||
Li 0.0000000000 0.0000000000 0.0000000000
|
Li 0.0000000000 0.0000000000 0.0000000000
|
||||||
H 0.0000000000 0.0000000000 1.5950001314
|
H 0.0000000000 0.0000000000 1.5965277602
|
||||||
|
@ -7,10 +7,10 @@
|
|||||||
# CIS/TDHF/BSE: singlet triplet
|
# CIS/TDHF/BSE: singlet triplet
|
||||||
T T
|
T T
|
||||||
# GF: maxSCF thresh DIIS n_diis renormalization
|
# GF: maxSCF thresh DIIS n_diis renormalization
|
||||||
64 0.00001 T 5 3
|
1 0.00001 T 5 3
|
||||||
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
|
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
|
||||||
256 0.00001 T 5 F F T F F F F 0.000
|
256 0.00001 T 5 F F T F F F F 0.000
|
||||||
# ACFDT: AC Kx XBS
|
# ACFDT: AC Kx XBS
|
||||||
T F T
|
T F F
|
||||||
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
||||||
1000000 100000 10 0.3 10000 1234 T
|
1000000 100000 10 0.3 10000 1234 T
|
||||||
|
97
input/weight
97
input/weight
@ -1,49 +1,72 @@
|
|||||||
1 9
|
1 15
|
||||||
S 8
|
S 9
|
||||||
1 1469.0000000 0.0007660
|
1 6601.0000000 0.0001170
|
||||||
2 220.5000000 0.0058920
|
2 989.7000000 0.0009110
|
||||||
3 50.2600000 0.0296710
|
3 225.7000000 0.0047280
|
||||||
4 14.2400000 0.1091800
|
4 64.2900000 0.0191970
|
||||||
5 4.5810000 0.2827890
|
5 21.1800000 0.0630470
|
||||||
6 1.5800000 0.4531230
|
6 7.7240000 0.1632080
|
||||||
7 0.5640000 0.2747740
|
7 3.0030000 0.3148270
|
||||||
8 0.0734500 0.0097510
|
8 1.2120000 0.3939360
|
||||||
S 8
|
9 0.4930000 0.1969180
|
||||||
1 1469.0000000 -0.0001200
|
S 9
|
||||||
2 220.5000000 -0.0009230
|
1 6601.0000000 -0.0000180
|
||||||
3 50.2600000 -0.0046890
|
2 989.7000000 -0.0001420
|
||||||
4 14.2400000 -0.0176820
|
3 225.7000000 -0.0007410
|
||||||
5 4.5810000 -0.0489020
|
4 64.2900000 -0.0030200
|
||||||
6 1.5800000 -0.0960090
|
5 21.1800000 -0.0101230
|
||||||
7 0.5640000 -0.1363800
|
6 7.7240000 -0.0270940
|
||||||
8 0.0734500 0.5751020
|
7 3.0030000 -0.0573590
|
||||||
|
8 1.2120000 -0.0938950
|
||||||
|
9 0.4930000 -0.1210910
|
||||||
S 1
|
S 1
|
||||||
1 0.0280500 1.0000000
|
1 0.0951500 1.0000000
|
||||||
S 1
|
S 1
|
||||||
1 0.0086400 1.0000000
|
1 0.0479100 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0222000 1.0000000
|
||||||
P 3
|
P 3
|
||||||
1 1.5340000 0.0227840
|
1 6.2500000 0.0033880
|
||||||
2 0.2749000 0.1391070
|
2 1.3700000 0.0193160
|
||||||
3 0.0736200 0.5003750
|
3 0.3672000 0.0791040
|
||||||
P 1
|
P 1
|
||||||
1 0.0240300 1.0000000
|
1 0.1192000 1.0000000
|
||||||
P 1
|
P 1
|
||||||
1 0.0057900 1.0000000
|
1 0.0447400 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0179500 1.0000000
|
||||||
D 1
|
D 1
|
||||||
1 0.1239000 1.0000000
|
1 0.3440000 1.0000000
|
||||||
D 1
|
D 1
|
||||||
1 0.0725000 1.0000000
|
1 0.1530000 1.0000000
|
||||||
2 5
|
D 1
|
||||||
|
1 0.0680000 1.0000000
|
||||||
|
F 1
|
||||||
|
1 0.2460000 1.0000000
|
||||||
|
F 1
|
||||||
|
1 0.1292000 1.0000000
|
||||||
|
G 1
|
||||||
|
1 0.2380000 1.0000000
|
||||||
|
2 10
|
||||||
S 3
|
S 3
|
||||||
1 13.0100000 0.0196850
|
1 82.6400000 0.0020060
|
||||||
2 1.9620000 0.1379770
|
2 12.4100000 0.0153430
|
||||||
3 0.4446000 0.4781480
|
3 2.8240000 0.0755790
|
||||||
S 1
|
S 1
|
||||||
1 0.1220000 1.0000000
|
1 0.7977000 1.0000000
|
||||||
S 1
|
S 1
|
||||||
1 0.0297400 1.0000000
|
1 0.2581000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0898900 1.0000000
|
||||||
P 1
|
P 1
|
||||||
1 0.7270000 1.0000000
|
1 2.2920000 1.0000000
|
||||||
P 1
|
P 1
|
||||||
1 0.1410000 1.0000000
|
1 0.8380000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.2920000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 2.0620000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.6620000 1.0000000
|
||||||
|
F 1
|
||||||
|
1 1.3970000 1.0000000
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho,EcAC)
|
nBas,nC,nO,nV,nR,nS,ERI,eHF,e,Omega,XpY,XmY,rho,EcAC)
|
||||||
|
|
||||||
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
|
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
|
||||||
|
|
||||||
@ -19,6 +19,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
|
|||||||
|
|
||||||
double precision,intent(in) :: eta
|
double precision,intent(in) :: eta
|
||||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||||
|
double precision,intent(in) :: eHF(nBas)
|
||||||
double precision,intent(in) :: e(nBas)
|
double precision,intent(in) :: e(nBas)
|
||||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||||
|
|
||||||
@ -76,7 +77,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
|
|||||||
|
|
||||||
if(doXBS) then
|
if(doXBS) then
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
|
call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI, &
|
||||||
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
|
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
|
||||||
|
|
||||||
@ -85,7 +86,8 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
|
|||||||
call linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
|
call linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
|
||||||
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
|
|
||||||
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
|
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, &
|
||||||
|
ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
|
||||||
|
|
||||||
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
|
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
|
||||||
|
|
||||||
@ -121,7 +123,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
|
|||||||
|
|
||||||
if(doXBS) then
|
if(doXBS) then
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
|
call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI, &
|
||||||
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
|
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
|
||||||
|
|
||||||
@ -130,7 +132,8 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
|
|||||||
call linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
|
call linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
|
||||||
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
|
|
||||||
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
|
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, &
|
||||||
|
ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
|
||||||
|
|
||||||
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
|
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
|
||||||
|
|
||||||
|
@ -39,6 +39,7 @@ subroutine Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
|
|||||||
chi = chi + rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps
|
chi = chi + rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
! A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI(i,a,j,b) + 4d0*lambda*chi
|
||||||
A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI(i,a,j,b) + 4d0*lambda*chi
|
A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI(i,a,j,b) + 4d0*lambda*chi
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
@ -46,7 +47,7 @@ subroutine Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
print*,'BSE A'
|
! print*,'BSE A'
|
||||||
call matout(nS,nS,A_lr)
|
! call matout(nS,nS,A_lr)
|
||||||
|
|
||||||
end subroutine Bethe_Salpeter_A_matrix
|
end subroutine Bethe_Salpeter_A_matrix
|
||||||
|
@ -39,6 +39,7 @@ subroutine Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
|
|||||||
chi = chi + rho(i,b,kc)*rho(a,j,kc)*Omega(kc)/eps
|
chi = chi + rho(i,b,kc)*rho(a,j,kc)*Omega(kc)/eps
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
! B_lr(ia,jb) = B_lr(ia,jb) - lambda*ERI(i,a,b,j) + 4d0*lambda*chi
|
||||||
B_lr(ia,jb) = B_lr(ia,jb) - lambda*ERI(i,a,b,j) + 4d0*lambda*chi
|
B_lr(ia,jb) = B_lr(ia,jb) - lambda*ERI(i,a,b,j) + 4d0*lambda*chi
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
@ -46,7 +47,7 @@ subroutine Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
! print*,'BSE B'
|
||||||
|
! call matout(nS,nS,B_lr)
|
||||||
|
|
||||||
print*,'BSE B'
|
|
||||||
call matout(nS,nS,B_lr)
|
|
||||||
end subroutine Bethe_Salpeter_B_matrix
|
end subroutine Bethe_Salpeter_B_matrix
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
subroutine G0T0(BSE,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF,eG0T0)
|
subroutine G0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
||||||
|
|
||||||
! Perform G0W0 calculation with a T-matrix self-energy (G0T0)
|
! Perform G0W0 calculation with a T-matrix self-energy (G0T0)
|
||||||
|
|
||||||
@ -7,9 +7,6 @@ subroutine G0T0(BSE,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,ENuc,
|
|||||||
|
|
||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
logical,intent(in) :: BSE
|
|
||||||
logical,intent(in) :: singlet_manifold
|
|
||||||
logical,intent(in) :: triplet_manifold
|
|
||||||
double precision,intent(in) :: eta
|
double precision,intent(in) :: eta
|
||||||
|
|
||||||
integer,intent(in) :: nBas,nC,nO,nV,nR
|
integer,intent(in) :: nBas,nC,nO,nV,nR
|
||||||
@ -36,9 +33,9 @@ subroutine G0T0(BSE,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,ENuc,
|
|||||||
double precision,allocatable :: SigT(:)
|
double precision,allocatable :: SigT(:)
|
||||||
double precision,allocatable :: Z(:)
|
double precision,allocatable :: Z(:)
|
||||||
|
|
||||||
! Output variables
|
double precision,allocatable :: eG0T0(:)
|
||||||
|
|
||||||
double precision,intent(out) :: eG0T0(nBas)
|
! Output variables
|
||||||
|
|
||||||
! Hello world
|
! Hello world
|
||||||
|
|
||||||
@ -64,7 +61,7 @@ subroutine G0T0(BSE,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,ENuc,
|
|||||||
Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
|
Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
|
||||||
Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
|
Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
|
||||||
rho1t(nBas,nO-nC,nVVt),rho2t(nBas,nV-nR,nOOt), &
|
rho1t(nBas,nO-nC,nVVt),rho2t(nBas,nV-nR,nOOt), &
|
||||||
SigT(nBas),Z(nBas))
|
SigT(nBas),Z(nBas),eG0T0(nBas))
|
||||||
|
|
||||||
!----------------------------------------------
|
!----------------------------------------------
|
||||||
! Singlet manifold
|
! Singlet manifold
|
||||||
|
@ -166,7 +166,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,singlet_manif
|
|||||||
end if
|
end if
|
||||||
|
|
||||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI,eGW,Omega,XpY,XmY,rho,EcAC)
|
nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcAC)
|
||||||
|
|
||||||
if(exchange_kernel) then
|
if(exchange_kernel) then
|
||||||
|
|
||||||
|
@ -597,8 +597,7 @@ program QuAcK
|
|||||||
if(doG0T0) then
|
if(doG0T0) then
|
||||||
|
|
||||||
call cpu_time(start_G0T0)
|
call cpu_time(start_G0T0)
|
||||||
! call G0T0(BSE,singlet_manifold,triplet_manifold,eta, &
|
! call G0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
||||||
! nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF,eG0T0)
|
|
||||||
call soG0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
call soG0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
||||||
call cpu_time(end_G0T0)
|
call cpu_time(end_G0T0)
|
||||||
|
|
||||||
|
@ -257,7 +257,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||||||
end if
|
end if
|
||||||
|
|
||||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI,eGW,Omega,XpY,XmY,rho,EcAC)
|
nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcAC)
|
||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
@ -47,8 +47,10 @@ subroutine linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,
|
|||||||
jb = jb + 1
|
jb = jb + 1
|
||||||
|
|
||||||
A_lr(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
|
A_lr(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
|
||||||
+ (1d0 + delta_spin)*lambda*ERI(i,b,a,j) &
|
! + (1d0 + delta_spin)*lambda*ERI(i,b,a,j) &
|
||||||
- (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a)
|
! - (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a)
|
||||||
|
+ (1d0 + delta_spin)*lambda*ERI(i,j,a,b) &
|
||||||
|
- (1d0 - delta_dRPA)*lambda*ERI(i,a,j,b)
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
@ -44,8 +44,10 @@ subroutine linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B_
|
|||||||
do b=nO+1,nBas-nR
|
do b=nO+1,nBas-nR
|
||||||
jb = jb + 1
|
jb = jb + 1
|
||||||
|
|
||||||
B_lr(ia,jb) = (1d0 + delta_spin)*lambda*ERI(i,j,a,b) &
|
! B_lr(ia,jb) = (1d0 + delta_spin)*lambda*ERI(i,j,a,b) &
|
||||||
- (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a)
|
! - (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a)
|
||||||
|
B_lr(ia,jb) = (1d0 + delta_spin)*lambda*ERI(i,b,a,j) &
|
||||||
|
- (1d0 - delta_dRPA)*lambda*ERI(i,a,b,j)
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
@ -17,6 +17,7 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,Omega1,X1
|
|||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
integer :: ab,cd,ij,kl
|
integer :: ab,cd,ij,kl
|
||||||
|
integer :: p,q,r,s
|
||||||
double precision :: trace_matrix
|
double precision :: trace_matrix
|
||||||
double precision,allocatable :: B(:,:)
|
double precision,allocatable :: B(:,:)
|
||||||
double precision,allocatable :: C(:,:)
|
double precision,allocatable :: C(:,:)
|
||||||
@ -67,6 +68,8 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,Omega1,X1
|
|||||||
open(unit=42,file='B.dat')
|
open(unit=42,file='B.dat')
|
||||||
open(unit=43,file='C.dat')
|
open(unit=43,file='C.dat')
|
||||||
open(unit=44,file='D.dat')
|
open(unit=44,file='D.dat')
|
||||||
|
open(unit=45,file='ERI.dat')
|
||||||
|
open(unit=46,file='eps.dat')
|
||||||
|
|
||||||
do ab=1,nVV
|
do ab=1,nVV
|
||||||
do ij=1,nOO
|
do ij=1,nOO
|
||||||
@ -86,9 +89,22 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,Omega1,X1
|
|||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
|
do p=1,nBas
|
||||||
|
write(46,*) p,e(p)
|
||||||
|
do q=1,nBas
|
||||||
|
do r=1,nBas
|
||||||
|
do s=1,nBas
|
||||||
|
if(abs(ERI(p,q,r,s)) > 1d-15) write(45,*) p,q,r,s,ERI(p,q,r,s)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
close(42)
|
close(42)
|
||||||
close(43)
|
close(43)
|
||||||
close(44)
|
close(44)
|
||||||
|
close(45)
|
||||||
|
close(46)
|
||||||
|
|
||||||
|
|
||||||
! print*, 'pp-RPA matrix'
|
! print*, 'pp-RPA matrix'
|
||||||
|
@ -288,7 +288,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
|||||||
end if
|
end if
|
||||||
|
|
||||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||||
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,Omega,XpY,XmY,rho,EcAC)
|
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcAC)
|
||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
@ -101,7 +101,7 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
|||||||
|
|
||||||
! Orthogonalize eigenvectors
|
! Orthogonalize eigenvectors
|
||||||
|
|
||||||
S1 = matmul(transpose(Z1),matmul(M,Z1))
|
S1 = + matmul(transpose(Z1),matmul(M,Z1))
|
||||||
S2 = - matmul(transpose(Z2),matmul(M,Z2))
|
S2 = - matmul(transpose(Z2),matmul(M,Z2))
|
||||||
|
|
||||||
call orthogonalization_matrix(1,nVV,S1,O1)
|
call orthogonalization_matrix(1,nVV,S1,O1)
|
||||||
@ -116,12 +116,17 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
|||||||
X2(1:nVV,1:nOO) = Z2( 1: nVV,1:nOO)
|
X2(1:nVV,1:nOO) = Z2( 1: nVV,1:nOO)
|
||||||
Y2(1:nOO,1:nOO) = Z2(nVV+1:nOO+nVV,1:nOO)
|
Y2(1:nOO,1:nOO) = Z2(nVV+1:nOO+nVV,1:nOO)
|
||||||
|
|
||||||
write(*,*) 'X1t.X1 - Y1t.Y1'
|
! write(*,*) 'Z1t.M.Z1'
|
||||||
call matout(nVV,nVV,matmul(transpose(X1),X1) - matmul(transpose(Y1),Y1))
|
! call matout(nVV,nVV,matmul(matmul(transpose(Z1),M),Z1))
|
||||||
write(*,*) 'X2t.X2 - Y2t.Y2'
|
! write(*,*) 'Z2t.M.Z2'
|
||||||
call matout(nOO,nOO,matmul(transpose(X2),X2) - matmul(transpose(Y2),Y2))
|
! call matout(nOO,nOO,matmul(matmul(transpose(Z2),M),Z2))
|
||||||
write(*,*) 'X1t.X2 - Y1t.Y2'
|
|
||||||
call matout(nVV,nOO,matmul(transpose(X1),X2) - matmul(transpose(Y1),Y2))
|
! write(*,*) 'X1t.X1 - Y1t.Y1'
|
||||||
|
! call matout(nVV,nVV,matmul(transpose(X1),X1) - matmul(transpose(Y1),Y1))
|
||||||
|
! write(*,*) 'X2t.X2 - Y2t.Y2'
|
||||||
|
! call matout(nOO,nOO,matmul(transpose(X2),X2) - matmul(transpose(Y2),Y2))
|
||||||
|
! write(*,*) 'X1t.X2 - Y1t.Y2'
|
||||||
|
! call matout(nVV,nOO,matmul(transpose(X1),X2) - matmul(transpose(Y1),Y2))
|
||||||
|
|
||||||
|
|
||||||
end subroutine sort_ppRPA
|
end subroutine sort_ppRPA
|
||||||
|
Loading…
Reference in New Issue
Block a user