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mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:42 +01:00

bug print

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

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

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@ -1,4 +1,5 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
1 1 1 0 0 2 1 1 0 0
# Znuc x y z # 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

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@ -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

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

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