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This commit is contained in:
Pierre-Francois Loos 2020-04-26 16:07:45 +02:00
parent 2b44f1b294
commit 54a938a909
14 changed files with 183 additions and 47 deletions
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43
examples/basis.CN3.aug-cc-pvdz
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@ -68,20 +68,42 @@ D 1
1 0.8170000 1.0000000
D 1
1 0.2300000 1.0000000
3 5
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
3 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 0.1220000 1.0000000
1 0.2248000 1.0000000
S 1
1 0.0297400 1.0000000
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 0.7270000 1.0000000
1 0.2185000 1.0000000
P 1
1 0.1410000 1.0000000
4 5
1 0.0561100 1.0000000
D 1
1 0.8170000 1.0000000
D 1
1 0.2300000 1.0000000
4 5
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
@ -146,4 +168,3 @@ P 1
1 0.7270000 1.0000000
P 1
1 0.1410000 1.0000000

2
examples/molecule.CN3
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@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd
8 9 9 0 0
8 12 12 0 0
# Znuc x y z
C 0.00000000 0.00000000 0.80488833
N 0.00000000 2.19423463 -0.33580561

71
input/basis
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@ -1,9 +1,66 @@
1 3
S 3
1 38.3600000 0.0238090
2 5.7700000 0.1548910
3 1.2400000 0.4699870
1 21
S 10
1 54620.0000000 0.0000180
2 8180.0000000 0.0001380
3 1862.0000000 0.0007230
4 527.3000000 0.0030390
5 172.0000000 0.0109080
6 62.1000000 0.0340350
7 24.2100000 0.0911930
8 9.9930000 0.1992680
9 4.3050000 0.3293550
10 1.9210000 0.3404890
S 10
1 54620.0000000 -0.0000030
2 8180.0000000 -0.0000250
3 1862.0000000 -0.0001310
4 527.3000000 -0.0005580
5 172.0000000 -0.0019880
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
1 0.2976000 1.0000000
1 0.8663000 1.0000000
S 1
1 0.2475000 1.0000000
S 1
1 0.1009000 1.0000000
S 1
1 0.0412900 1.0000000
P 4
1 43.7500000 0.0006330
2 10.3300000 0.0048080
3 3.2260000 0.0205270
4 1.1270000 0.0678160
P 1
1 1.2750000 1.0000000
1 0.4334000 1.0000000
P 1
1 0.1808000 1.0000000
P 1
1 0.0782700 1.0000000
P 1
1 0.0337200 1.0000000
D 1
1 1.6350000 1.0000000
D 1
1 0.7410000 1.0000000
D 1
1 0.3350000 1.0000000
D 1
1 0.1519000 1.0000000
F 1
1 0.6860000 1.0000000
F 1
1 0.4010000 1.0000000
F 1
1 0.2350000 1.0000000
G 1
1 0.6030000 1.0000000
G 1
1 0.3240000 1.0000000
H 1
1 0.5100000 1.0000000

2
input/methods
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@ -7,7 +7,7 @@
# drCCD rCCD lCCD pCCD
F F F F
# CIS CID CISD
F F F
T F F
# RPA RPAx ppRPA
F F F
# G0F2 evGF2 G0F3 evGF3

4
input/molecule
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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd
1 1 1 0 0
1 2 2 0 0
# Znuc x y z
He 0.0 0.0 0.0
Be 0.0 0.0 0.0

2
input/molecule.xyz
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@ -1,3 +1,3 @@
1
He 0.0000000000 0.0000000000 0.0000000000
Be 0.0000000000 0.0000000000 0.0000000000

2
input/options
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@ -9,7 +9,7 @@
# GF: maxSCF thresh DIIS n_diis lin renorm
256 0.00001 T 5 T 3
# 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 T 0.0
256 0.00001 T 5 F F T F F F T 0.00367493
# ACFDT: AC Kx XBS
F F T
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift

71
input/weight
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@ -1,9 +1,66 @@
1 3
S 3
1 38.3600000 0.0238090
2 5.7700000 0.1548910
3 1.2400000 0.4699870
1 21
S 10
1 54620.0000000 0.0000180
2 8180.0000000 0.0001380
3 1862.0000000 0.0007230
4 527.3000000 0.0030390
5 172.0000000 0.0109080
6 62.1000000 0.0340350
7 24.2100000 0.0911930
8 9.9930000 0.1992680
9 4.3050000 0.3293550
10 1.9210000 0.3404890
S 10
1 54620.0000000 -0.0000030
2 8180.0000000 -0.0000250
3 1862.0000000 -0.0001310
4 527.3000000 -0.0005580
5 172.0000000 -0.0019880
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
1 0.2976000 1.0000000
1 0.8663000 1.0000000
S 1
1 0.2475000 1.0000000
S 1
1 0.1009000 1.0000000
S 1
1 0.0412900 1.0000000
P 4
1 43.7500000 0.0006330
2 10.3300000 0.0048080
3 3.2260000 0.0205270
4 1.1270000 0.0678160
P 1
1 1.2750000 1.0000000
1 0.4334000 1.0000000
P 1
1 0.1808000 1.0000000
P 1
1 0.0782700 1.0000000
P 1
1 0.0337200 1.0000000
D 1
1 1.6350000 1.0000000
D 1
1 0.7410000 1.0000000
D 1
1 0.3350000 1.0000000
D 1
1 0.1519000 1.0000000
F 1
1 0.6860000 1.0000000
F 1
1 0.4010000 1.0000000
F 1
1 0.2350000 1.0000000
G 1
1 0.6030000 1.0000000
G 1
1 0.3240000 1.0000000
H 1
1 0.5100000 1.0000000

2
src/QuAcK/Bethe_Salpeter_A_matrix.f90
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@ -39,7 +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
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,b,j,a) + 4d0*lambda*chi
enddo
enddo

8
src/QuAcK/Bethe_Salpeter_A_matrix_dynamic.f90
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@ -58,11 +58,11 @@ subroutine Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,Om
chi = 0d0
do kc=1,maxS
eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(i)))**2 + eta**2
chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(a) - eGW(i)))/eps
eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps
eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(j)))**2 + eta**2
chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(b) - eGW(j)))/eps
eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps
enddo

2
src/QuAcK/Bethe_Salpeter_B_matrix.f90
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@ -39,7 +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
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,j,b,a) + 4d0*lambda*chi
enddo
enddo

8
src/QuAcK/Bethe_Salpeter_Z_matrix_dynamic.f90
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@ -48,11 +48,11 @@ subroutine Bethe_Salpeter_Z_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,Om
chi = 0d0
do kc=1,maxS
eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(i)))**2 + eta**2
chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(a) - eGW(i)))/eps)**2
eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps)**2
eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(j)))**2 + eta**2
chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(b) - eGW(j)))/eps)**2
eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
chi = chi + rho(i,j,kc)*rho(a,b,kc)*((OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps)**2
enddo

4
src/QuAcK/CIS.f90
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@ -52,7 +52,7 @@ subroutine CIS(singlet_manifold,triplet_manifold, &
endif
call diagonalize_matrix(nS,A,Omega)
call print_excitation('CIS ',ispin,nS,Omega)
call print_excitation('CIS ',ispin,nS,Omega)
if(dump_trans) then
print*,'Singlet CIS transition vectors'
@ -74,7 +74,7 @@ subroutine CIS(singlet_manifold,triplet_manifold, &
endif
call diagonalize_matrix(nS,A,Omega)
call print_excitation('CIS ',ispin,nS,Omega)
call print_excitation('CIS ',ispin,nS,Omega)
if(dump_trans) then
print*,'Triplet CIS transition vectors'

9
src/QuAcK/excitation_density.f90
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@ -12,7 +12,7 @@ subroutine excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
! Local variables
integer :: ia,jb,x,y,j,b
integer :: ia,jb,p,q,j,b
! Output variables
@ -20,18 +20,19 @@ subroutine excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
rho(:,:,:) = 0d0
do x=nC+1,nBas-nR
do y=nC+1,nBas-nR
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do ia=1,nS
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
rho(x,y,ia) = rho(x,y,ia) + ERI(x,j,y,b)*XpY(ia,jb)
rho(p,q,ia) = rho(p,q,ia) + ERI(p,j,q,b)*XpY(ia,jb)
enddo
enddo
enddo
enddo
enddo
end subroutine excitation_density