PTEROSOR/QuAcK
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This commit is contained in:
Pierre-Francois Loos 2020-04-13 23:05:19 +02:00
parent 8433bf9281
commit 5441aa845a
6 changed files with 72 additions and 42 deletions
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34
input/basis
View File

@ -1,16 +1,30 @@
1 6
S 4
1 234.0000000 0.0025870
2 35.1600000 0.0195330
3 7.9890000 0.0909980
4 2.2120000 0.2720500
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.6669000 1.0000000
1 0.3258000 1.0000000
S 1
1 0.2089000 1.0000000
1 0.1027000 1.0000000
P 1
1 3.0440000 1.0000000
1 1.4070000 1.0000000
P 1
1 0.7580000 1.0000000
1 0.3880000 1.0000000
D 1
1 1.9650000 1.0000000
1 1.0570000 1.0000000
2 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

4
input/methods
View File

@ -11,8 +11,8 @@
# G0F2 evGF2 G0F3 evGF3
F F F F
# G0W0 evGW qsGW
T F F
# G0T0 evGT qsGT
F F F
# G0T0 evGT qsGT
T F F
# MCMP2
F

5
input/molecule
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@ -1,4 +1,5 @@
# nAt nEla nElb nCore nRyd
1 1 1 0 0
2 1 1 0 0
# Znuc x y z
He 0.0 0.0 0.0
H 0.0 0.0 0.0
H 0.0 0.0 1.4

5
input/molecule.xyz
View File

@ -1,3 +1,4 @@
1
2
He 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.7408481486

34
input/weight
View File

@ -1,16 +1,30 @@
1 6
S 4
1 234.0000000 0.0025870
2 35.1600000 0.0195330
3 7.9890000 0.0909980
4 2.2120000 0.2720500
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.6669000 1.0000000
1 0.3258000 1.0000000
S 1
1 0.2089000 1.0000000
1 0.1027000 1.0000000
P 1
1 3.0440000 1.0000000
1 1.4070000 1.0000000
P 1
1 0.7580000 1.0000000
1 0.3880000 1.0000000
D 1
1 1.9650000 1.0000000
1 1.0570000 1.0000000
2 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

32
src/QuAcK/G0T0.f90
View File

@ -102,10 +102,10 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:),ERI(:,:,:,:), &
Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
EcRPA(ispin) = 1d0*EcRPA(ispin)
! EcRPA(ispin) = 1d0*EcRPA(ispin)
call print_excitation('pp-RPA (N+2)',iblock,nVVs,Omega1s(:))
call print_excitation('pp-RPA (N-2)',iblock,nOOs,Omega2s(:))
! call print_excitation('pp-RPA (N+2)',iblock,nVVs,Omega1s(:))
! call print_excitation('pp-RPA (N-2)',iblock,nOOs,Omega2s(:))
!----------------------------------------------
! alpha-alpha block
@ -119,11 +119,11 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:),ERI(:,:,:,:), &
Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
EcRPA(ispin) = 2d0*EcRPA(ispin)
! EcRPA(ispin) = 2d0*EcRPA(ispin)
! EcRPA(ispin) = 3d0*EcRPA(ispin)
call print_excitation('pp-RPA (N+2)',iblock,nVVt,Omega1t(:))
call print_excitation('pp-RPA (N-2)',iblock,nOOt,Omega2t(:))
! call print_excitation('pp-RPA (N+2)',iblock,nVVt,Omega1t(:))
! call print_excitation('pp-RPA (N-2)',iblock,nOOt,Omega2t(:))
!----------------------------------------------
! Compute T-matrix version of the self-energy
@ -184,16 +184,16 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
! Compute the ppRPA correlation energy
! ispin = 1
! iblock = 3
! call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eG0T0(:),ERI(:,:,:,:), &
! Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
! ispin = 2
! iblock = 4
! call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eG0T0(:),ERI(:,:,:,:), &
! Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
! EcRPA(1) = EcRPA(1) - EcRPA(2)
! EcRPA(2) = 3d0*EcRPA(2)
ispin = 1
iblock = 3
call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eG0T0(:),ERI(:,:,:,:), &
Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
ispin = 2
iblock = 4
call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eG0T0(:),ERI(:,:,:,:), &
Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2)
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'