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new basis

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This commit is contained in:
Pierre-Francois Loos 2020-06-04 13:08:31 +02:00
parent e4ce9dd9ba
commit 2d02a4b694
22 changed files with 1202 additions and 114 deletions
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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
2 15
S 9
1 74530.0000000 0.0000950
2 11170.0000000 0.0007380
3 2543.0000000 0.0038580
4 721.0000000 0.0159260
5 235.9000000 0.0542890
6 85.6000000 0.1495130
7 33.5500000 0.3082520
8 13.9300000 0.3948530
9 5.9150000 0.2110310
S 9
1 74530.0000000 -0.0000220
2 11170.0000000 -0.0001720
3 2543.0000000 -0.0008910
4 721.0000000 -0.0037480
5 235.9000000 -0.0128620
6 85.6000000 -0.0380610
7 33.5500000 -0.0862390
8 13.9300000 -0.1558650
9 5.9150000 -0.1109140
S 1
1 1.8430000 1.0000000
S 1
1 0.7124000 1.0000000
S 1
1 0.2637000 1.0000000
P 3
1 80.3900000 0.0063470
2 18.6300000 0.0442040
3 5.6940000 0.1685140
P 1
1 1.9530000 1.0000000
P 1
1 0.6702000 1.0000000
P 1
1 0.2166000 1.0000000
D 1
1 5.0140000 1.0000000
D 1
1 1.7250000 1.0000000
D 1
1 0.5860000 1.0000000
F 1
1 3.5620000 1.0000000
F 1
1 1.1480000 1.0000000
G 1
1 2.3760000 1.0000000

52
examples/basis.HF.cc-pvtz Normal file
View File

@ -0,0 +1,52 @@
1 6
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
D 1
1 1.0570000 1.0000000
2 10
S 8
1 19500.0000000 0.0005070
2 2923.0000000 0.0039230
3 664.5000000 0.0202000
4 187.5000000 0.0790100
5 60.6200000 0.2304390
6 21.4200000 0.4328720
7 7.9500000 0.3499640
8 0.8815000 -0.0078920
S 8
1 19500.0000000 -0.0001170
2 2923.0000000 -0.0009120
3 664.5000000 -0.0047170
4 187.5000000 -0.0190860
5 60.6200000 -0.0596550
6 21.4200000 -0.1400100
7 7.9500000 -0.1767820
8 0.8815000 0.6050430
S 1
1 2.2570000 1.0000000
S 1
1 0.3041000 1.0000000
P 3
1 43.8800000 0.0166650
2 9.9260000 0.1044720
3 2.9300000 0.3172600
P 1
1 0.9132000 1.0000000
P 1
1 0.2672000 1.0000000
D 1
1 3.1070000 1.0000000
D 1
1 0.8550000 1.0000000
F 1
1 1.9170000 1.0000000

118
examples/basis.N2.aug-cc-pvqz Normal file
View File

@ -0,0 +1,118 @@
1 20
S 9
1 45840.0000000 0.0000920
2 6868.0000000 0.0007170
3 1563.0000000 0.0037490
4 442.4000000 0.0155320
5 144.3000000 0.0531460
6 52.1800000 0.1467870
7 20.3400000 0.3046630
8 8.3810000 0.3976840
9 3.5290000 0.2176410
S 9
1 45840.0000000 -0.0000200
2 6868.0000000 -0.0001590
3 1563.0000000 -0.0008240
4 442.4000000 -0.0034780
5 144.3000000 -0.0119660
6 52.1800000 -0.0353880
7 20.3400000 -0.0800770
8 8.3810000 -0.1467220
9 3.5290000 -0.1163600
S 1
1 1.0540000 1.0000000
S 1
1 0.4118000 1.0000000
S 1
1 0.1552000 1.0000000
S 1
1 0.0546400 1.0000000
P 3
1 49.3300000 0.0055330
2 11.3700000 0.0379620
3 3.4350000 0.1490280
P 1
1 1.1820000 1.0000000
P 1
1 0.4173000 1.0000000
P 1
1 0.1428000 1.0000000
P 1
1 0.0440200 1.0000000
D 1
1 2.8370000 1.0000000
D 1
1 0.9680000 1.0000000
D 1
1 0.3350000 1.0000000
D 1
1 0.1110000 1.0000000
F 1
1 2.0270000 1.0000000
F 1
1 0.6850000 1.0000000
F 1
1 0.2450000 1.0000000
G 1
1 1.4270000 1.0000000
G 1
1 0.5590000 1.0000000
2 20
S 9
1 45840.0000000 0.0000920
2 6868.0000000 0.0007170
3 1563.0000000 0.0037490
4 442.4000000 0.0155320
5 144.3000000 0.0531460
6 52.1800000 0.1467870
7 20.3400000 0.3046630
8 8.3810000 0.3976840
9 3.5290000 0.2176410
S 9
1 45840.0000000 -0.0000200
2 6868.0000000 -0.0001590
3 1563.0000000 -0.0008240
4 442.4000000 -0.0034780
5 144.3000000 -0.0119660
6 52.1800000 -0.0353880
7 20.3400000 -0.0800770
8 8.3810000 -0.1467220
9 3.5290000 -0.1163600
S 1
1 1.0540000 1.0000000
S 1
1 0.4118000 1.0000000
S 1
1 0.1552000 1.0000000
S 1
1 0.0546400 1.0000000
P 3
1 49.3300000 0.0055330
2 11.3700000 0.0379620
3 3.4350000 0.1490280
P 1
1 1.1820000 1.0000000
P 1
1 0.4173000 1.0000000
P 1
1 0.1428000 1.0000000
P 1
1 0.0440200 1.0000000
D 1
1 2.8370000 1.0000000
D 1
1 0.9680000 1.0000000
D 1
1 0.3350000 1.0000000
D 1
1 0.1110000 1.0000000
F 1
1 2.0270000 1.0000000
F 1
1 0.6850000 1.0000000
F 1
1 0.2450000 1.0000000
G 1
1 1.4270000 1.0000000
G 1
1 0.5590000 1.0000000

9
examples/molecule.C2H4 Normal file
View File

@ -0,0 +1,9 @@
# nAt nEla nElb nCore nRyd
6 8 8 0 0
# Znuc x y z
C 0.00000000 1.26026583 0.00000000
C 0.00000000 -1.26026583 0.00000000
H 0.00000000 2.32345976 1.74287672
H 0.00000000 -2.32345976 1.74287672
H 0.00000000 2.32345976 -1.74287672
H 0.00000000 -2.32345976 -1.74287672

5
examples/molecule.CH+ Normal file
View File

@ -0,0 +1,5 @@
# nAt nEla nElb nCore nRyd
2 3 3 0 0
# Znuc x y z
C 0. 0. 0.
H 0. 0. 2.13709127

130
input/basis
View File

@ -1,92 +1,66 @@
1 14 1 21
S 8 S 10
1 11420.0000000 0.0005230 1 54620.0000000 0.0000180
2 1712.0000000 0.0040450 2 8180.0000000 0.0001380
3 389.3000000 0.0207750 3 1862.0000000 0.0007230
4 110.0000000 0.0807270 4 527.3000000 0.0030390
5 35.5700000 0.2330740 5 172.0000000 0.0109080
6 12.5400000 0.4335010 6 62.1000000 0.0340350
7 4.6440000 0.3474720 7 24.2100000 0.0911930
8 0.5118000 -0.0085080 8 9.9930000 0.1992680
S 8 9 4.3050000 0.3293550
1 11420.0000000 -0.0001150 10 1.9210000 0.3404890
2 1712.0000000 -0.0008950 S 10
3 389.3000000 -0.0046240 1 54620.0000000 -0.0000030
4 110.0000000 -0.0185280 2 8180.0000000 -0.0000250
5 35.5700000 -0.0573390 3 1862.0000000 -0.0001310
6 12.5400000 -0.1320760 4 527.3000000 -0.0005580
7 4.6440000 -0.1725100 5 172.0000000 -0.0019880
8 0.5118000 0.5999440 6 62.1000000 -0.0063700
7 24.2100000 -0.0172170
8 9.9930000 -0.0408580
9 4.3050000 -0.0742370
10 1.9210000 -0.1192340
S 1 S 1
1 1.2930000 1.0000000 1 0.8663000 1.0000000
S 1 S 1
1 0.1787000 1.0000000 1 0.2475000 1.0000000
S 1 S 1
1 0.0576000 1.0000000 1 0.1009000 1.0000000
P 3 S 1
1 26.6300000 0.0146700 1 0.0412900 1.0000000
2 5.9480000 0.0917640 P 4
3 1.7420000 0.2986830 1 43.7500000 0.0006330
2 10.3300000 0.0048080
3 3.2260000 0.0205270
4 1.1270000 0.0678160
P 1 P 1
1 0.5550000 1.0000000 1 0.4334000 1.0000000
P 1 P 1
1 0.1725000 1.0000000 1 0.1808000 1.0000000
P 1 P 1
1 0.0491000 1.0000000 1 0.0782700 1.0000000
P 1
1 0.0337200 1.0000000
D 1 D 1
1 1.6540000 1.0000000 1 1.6350000 1.0000000
D 1 D 1
1 0.4690000 1.0000000 1 0.7410000 1.0000000
D 1 D 1
1 0.1510000 1.0000000 1 0.3350000 1.0000000
D 1
1 0.1519000 1.0000000
F 1 F 1
1 1.0930000 1.0000000 1 0.6860000 1.0000000
F 1 F 1
1 0.3640000 1.0000000 1 0.4010000 1.0000000
2 14
S 8
1 11420.0000000 0.0005230
2 1712.0000000 0.0040450
3 389.3000000 0.0207750
4 110.0000000 0.0807270
5 35.5700000 0.2330740
6 12.5400000 0.4335010
7 4.6440000 0.3474720
8 0.5118000 -0.0085080
S 8
1 11420.0000000 -0.0001150
2 1712.0000000 -0.0008950
3 389.3000000 -0.0046240
4 110.0000000 -0.0185280
5 35.5700000 -0.0573390
6 12.5400000 -0.1320760
7 4.6440000 -0.1725100
8 0.5118000 0.5999440
S 1
1 1.2930000 1.0000000
S 1
1 0.1787000 1.0000000
S 1
1 0.0576000 1.0000000
P 3
1 26.6300000 0.0146700
2 5.9480000 0.0917640
3 1.7420000 0.2986830
P 1
1 0.5550000 1.0000000
P 1
1 0.1725000 1.0000000
P 1
1 0.0491000 1.0000000
D 1
1 1.6540000 1.0000000
D 1
1 0.4690000 1.0000000
D 1
1 0.1510000 1.0000000
F 1 F 1
1 1.0930000 1.0000000 1 0.2350000 1.0000000
F 1 G 1
1 0.3640000 1.0000000 1 0.6030000 1.0000000
G 1
1 0.3240000 1.0000000
H 1
1 0.5100000 1.0000000

5
input/molecule
View File

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

5
input/molecule.xyz
View File

@ -1,4 +1,3 @@
2 1
N 0.0000000000 0.0000000000 -0.5503900175 Be 0.0000000000 0.0000000000 0.0000000000
N 0.0000000000 0.0000000000 0.5503900175

17
src/QuAcK/BSE2.f90
View File

@ -24,7 +24,6 @@ subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ER
! Local variables ! Local variables
logical :: evDyn = .false.
integer :: ispin integer :: ispin
double precision,allocatable :: OmBSE(:,:) double precision,allocatable :: OmBSE(:,:)
double precision,allocatable :: XpY(:,:,:) double precision,allocatable :: XpY(:,:,:)
@ -50,20 +49,14 @@ subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ER
! Compute BSE2 excitation energies ! Compute BSE2 excitation energies
call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI, & call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF(:),ERI(:,:,:,:), &
rho,EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) rho,EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin)) call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin))
! Compute dynamic correction for BSE via perturbation theory ! Compute dynamic correction for BSE via perturbation theory
if(evDyn) then
! call Bethe_Salpeter_2_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:), &
! OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
else
call BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS, & call BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS, &
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
end if
end if end if
@ -78,20 +71,14 @@ subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ER
! Compute BSE2 excitation energies ! Compute BSE2 excitation energies
call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI, & call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF(:),ERI(:,:,:,:), &
rho,EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) rho,EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin)) call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin))
! Compute dynamic correction for BSE via perturbation theory ! Compute dynamic correction for BSE via perturbation theory
if(evDyn) then
! call Bethe_Salpeter_2_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:), &
! OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
else
call BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS, & call BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS, &
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
end if
end if end if

3
src/QuAcK/BSE2_A_matrix_dynamic.f90
View File

@ -1,4 +1,4 @@
subroutine BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eHF,eGF,OmBSE,A_dyn,ZA_dyn) subroutine BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,OmBSE,A_dyn,ZA_dyn)
! Compute the resonant part of the dynamic BSE2 matrix ! Compute the resonant part of the dynamic BSE2 matrix
@ -12,7 +12,6 @@ subroutine BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eHF,eG
double precision,intent(in) :: eta double precision,intent(in) :: eta
double precision,intent(in) :: lambda double precision,intent(in) :: lambda
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eGF(nBas) double precision,intent(in) :: eGF(nBas)
double precision,intent(in) :: OmBSE double precision,intent(in) :: OmBSE

6
src/QuAcK/BSE2_B_matrix_dynamic.f90
View File

@ -1,4 +1,4 @@
subroutine BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eHF,eGF,OmBSE,B_dyn,ZB_dyn) subroutine BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,B_dyn,ZB_dyn)
! Compute the anti-resonant part of the dynamic BSE2 matrix ! Compute the anti-resonant part of the dynamic BSE2 matrix
@ -12,9 +12,7 @@ subroutine BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eHF,eG
double precision,intent(in) :: eta double precision,intent(in) :: eta
double precision,intent(in) :: lambda double precision,intent(in) :: lambda
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eGF(nBas) double precision,intent(in) :: eGF(nBas)
double precision,intent(in) :: OmBSE
! Local variables ! Local variables
@ -83,7 +81,7 @@ subroutine BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eHF,eG
do k=nC+1,nO do k=nC+1,nO
do l=nC+1,nO do l=nC+1,nO
dem = OmBSE - eGF(a) - eGF(b) + eGF(k) + eGF(l) dem = - eGF(a) - eGF(b) + eGF(k) + eGF(l)
num = 2d0*ERI(a,b,k,l)*ERI(k,l,i,j) - ERI(a,b,k,l)*ERI(k,l,j,i) & num = 2d0*ERI(a,b,k,l)*ERI(k,l,i,j) - ERI(a,b,k,l)*ERI(k,l,j,i) &
- ERI(a,b,l,k)*ERI(k,l,i,j) + 2d0*ERI(a,b,l,k)*ERI(k,l,j,i) - ERI(a,b,l,k)*ERI(k,l,i,j) + 2d0*ERI(a,b,l,k)*ERI(k,l,j,i)

8
src/QuAcK/BSE2_dynamic_perturbation.f90
View File

@ -68,8 +68,7 @@ subroutine BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,O
! Resonant part of the BSE correction for dynamical TDA ! Resonant part of the BSE correction for dynamical TDA
call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0, & call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI(:,:,:,:),eGF(:),OmBSE(ia),A_dyn(:,:),ZA_dyn(:,:))
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(ia),A_dyn(:,:),ZA_dyn(:,:))
if(dTDA) then if(dTDA) then
@ -78,10 +77,9 @@ subroutine BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,O
else else
! Anti-resonant part of the BSE correction ! Anti-resonant part of the BSE correction (frequency independent)
call BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0, & call BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI(:,:,:,:),eGF(:),B_dyn(:,:),ZB_dyn(:,:))
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(ia),B_dyn(:,:),ZB_dyn(:,:))
ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:))) & ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:))) &
- dot_product(Y(:),matmul(ZA_dyn(:,:),Y(:))) & - dot_product(Y(:),matmul(ZA_dyn(:,:),Y(:))) &