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dynamic correction

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This commit is contained in:
Pierre-Francois Loos 2020-04-22 00:39:52 +02:00
parent 13b170fc2f
commit a2c2eb32b5
12 changed files with 402 additions and 32 deletions
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4
GoQCaml
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@ -1,5 +1,5 @@
#! /bin/bash #! /bin/bash
cd int cd int
###../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz ../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz
../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -m 0.5 ###../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -m 0.5

86
input/basis
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@ -1,9 +1,83 @@
1 3 1 5
S 3 S 3
1 38.3600000 0.0238090 1 13.0100000 0.0196850
2 5.7700000 0.1548910 2 1.9620000 0.1379770
3 1.2400000 0.4699870 3 0.4446000 0.4781480
S 1 S 1
1 0.2976000 1.0000000 1 0.1220000 1.0000000
S 1
1 0.0297400 1.0000000
P 1 P 1
1 1.2750000 1.0000000 1 0.7270000 1.0000000
P 1
1 0.1410000 1.0000000
2 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 0.2248000 1.0000000
S 1
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 0.2185000 1.0000000
P 1
1 0.0561100 1.0000000
D 1
1 0.8170000 1.0000000
D 1
1 0.2300000 1.0000000
3 9
S 8
1 11720.0000000 0.0007100
2 1759.0000000 0.0054700
3 400.8000000 0.0278370
4 113.7000000 0.1048000
5 37.0300000 0.2830620
6 13.2700000 0.4487190
7 5.0250000 0.2709520
8 1.0130000 0.0154580
S 8
1 11720.0000000 -0.0001600
2 1759.0000000 -0.0012630
3 400.8000000 -0.0062670
4 113.7000000 -0.0257160
5 37.0300000 -0.0709240
6 13.2700000 -0.1654110
7 5.0250000 -0.1169550
8 1.0130000 0.5573680
S 1
1 0.3023000 1.0000000
S 1
1 0.0789600 1.0000000
P 3
1 17.7000000 0.0430180
2 3.8540000 0.2289130
3 1.0460000 0.5087280
P 1
1 0.2753000 1.0000000
P 1
1 0.0685600 1.0000000
D 1
1 1.1850000 1.0000000
D 1
1 0.3320000 1.0000000

4
input/methods
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@ -7,13 +7,13 @@
# drCCD rCCD lCCD pCCD # drCCD rCCD lCCD pCCD
F F F F F F F F
# CIS CID CISD # CIS CID CISD
F F T F F F
# RPA RPAx ppRPA # RPA RPAx ppRPA
F F F F F F
# G0F2 evGF2 G0F3 evGF3 # G0F2 evGF2 G0F3 evGF3
F F F F F F F F
# G0W0 evGW qsGW # G0W0 evGW qsGW
F F F T F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

6
input/molecule
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@ -1,4 +1,6 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
1 1 1 0 0 3 8 8 0 0
# Znuc x y z # Znuc x y z
He 0.0 0.0 0.0 H 1.18163475 0.00000000 -1.17386890
N -0.44776863 0.00000000 -0.03589263
O 0.21099695 0.00000000 2.15462460

6
input/molecule.xyz
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@ -1,3 +1,5 @@
1 3
He 0.0000000000 0.0000000000 0.0000000000 H 0.6252942263 0.0000000000 -0.6211847152
N -0.2369489718 0.0000000000 -0.0189935632
O 0.1116547855 0.0000000000 1.1401783185

6
input/options
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@ -4,12 +4,12 @@
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5 64 0.0000001 T 5
# CIS/TDHF/BSE: singlet triplet # spin: singlet triplet
T F T T
# GF: maxSCF thresh DIIS n_diis lin renorm # GF: maxSCF thresh DIIS n_diis lin renorm
256 0.00001 T 5 T 3 256 0.00001 T 5 T 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 F F F F T 0.000 256 0.00001 T 5 F F T F F F T 0.000
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift

86
input/weight
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@ -1,9 +1,83 @@
1 3 1 5
S 3 S 3
1 38.3600000 0.0238090 1 13.0100000 0.0196850
2 5.7700000 0.1548910 2 1.9620000 0.1379770
3 1.2400000 0.4699870 3 0.4446000 0.4781480
S 1 S 1
1 0.2976000 1.0000000 1 0.1220000 1.0000000
S 1
1 0.0297400 1.0000000
P 1 P 1
1 1.2750000 1.0000000 1 0.7270000 1.0000000
P 1
1 0.1410000 1.0000000
2 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 0.2248000 1.0000000
S 1
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 0.2185000 1.0000000
P 1
1 0.0561100 1.0000000
D 1
1 0.8170000 1.0000000
D 1
1 0.2300000 1.0000000
3 9
S 8
1 11720.0000000 0.0007100
2 1759.0000000 0.0054700
3 400.8000000 0.0278370
4 113.7000000 0.1048000
5 37.0300000 0.2830620
6 13.2700000 0.4487190
7 5.0250000 0.2709520
8 1.0130000 0.0154580
S 8
1 11720.0000000 -0.0001600
2 1759.0000000 -0.0012630
3 400.8000000 -0.0062670
4 113.7000000 -0.0257160
5 37.0300000 -0.0709240
6 13.2700000 -0.1654110
7 5.0250000 -0.1169550
8 1.0130000 0.5573680
S 1
1 0.3023000 1.0000000
S 1
1 0.0789600 1.0000000
P 3
1 17.7000000 0.0430180
2 3.8540000 0.2289130
3 1.0460000 0.5087280
P 1
1 0.2753000 1.0000000
P 1
1 0.0685600 1.0000000
D 1
1 1.1850000 1.0000000
D 1
1 0.3320000 1.0000000

61
src/QuAcK/BSE_dynamic_perturbation.f90 Normal file
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@ -0,0 +1,61 @@
subroutine BSE_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA,OmBSE,XpY,XmY,rho)
! Compute dynamical effects via perturbation theory for BSE
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: TDA
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision :: OmRPA(nS)
double precision :: OmBSE(nS)
double precision :: XpY(nS,nS)
double precision :: XmY(nS,nS)
double precision :: rho(nBas,nBas,nS)
! Local variables
integer :: ia
integer,parameter :: maxS = 10
double precision,allocatable :: OmDyn(:)
double precision,allocatable :: X(:)
double precision,allocatable :: Y(:)
double precision,allocatable :: A_dyn(:,:)
double precision,allocatable :: B_dyn(:,:)
! Memory allocation
allocate(OmDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),B_dyn(nS,nS))
write(*,*) '-----------------------------------------------------------------------------------------------------------'
write(*,'(2X,A5,1X,A30,1X,A30,1X,A30)') '#','Static excitation (eV)','Dynamic correction (eV)','Dynamic excitation (eV)'
write(*,*) '-----------------------------------------------------------------------------------------------------------'
do ia=1,maxS
X(:) = 0.5d0*(XpY(:,ia) + XmY(:,ia))
Y(:) = 0.5d0*(XpY(:,ia) - XmY(:,ia))
call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,OmRPA(:),OmBSE(:),rho(:,:,:),A_dyn(:,:))
if(TDA) then
B_dyn(:,:) = 0d0
else
call Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,OmRPA(:),OmBSE(:),rho(:,:,:),B_dyn(:,:))
end if
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) - dot_product(Y(:),matmul(A_dyn(:,:),Y(:))) &
+ dot_product(X(:),matmul(B_dyn(:,:),Y(:))) - dot_product(Y(:),matmul(B_dyn(:,:),X(:)))
write(*,'(2X,I5,15X,F15.6,15X,F15.6,15X,F15.6)') ia,OmBSE(ia)*HaToeV,OmDyn(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV
end do
write(*,*) '-----------------------------------------------------------------------------------------------------------'
write(*,*)
end subroutine BSE_dynamic_perturbation

38
src/QuAcK/Bethe_Salpeter.f90
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@ -1,5 +1,5 @@
subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, & subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE) nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,OmRPA,XpY,XmY,rho,EcRPA,EcBSE)
! Compute the Bethe-Salpeter excitation energies ! Compute the Bethe-Salpeter excitation energies
@ -18,7 +18,7 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: eGW(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision :: Omega(nS,nspin) double precision :: OmRPA(nS,nspin)
double precision :: XpY(nS,nS,nspin) double precision :: XpY(nS,nS,nspin)
double precision :: XmY(nS,nS,nspin) double precision :: XmY(nS,nS,nspin)
double precision :: rho(nBas,nBas,nS,nspin) double precision :: rho(nBas,nBas,nS,nspin)
@ -26,13 +26,20 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
! Local variables ! Local variables
integer :: ispin integer :: ispin
double precision,allocatable :: OmBSE(:,:)
! Output variables ! Output variables
double precision,intent(out) :: EcRPA(nspin) double precision,intent(out) :: EcRPA(nspin)
double precision,intent(out) :: EcBSE(nspin) double precision,intent(out) :: EcBSE(nspin)
! Memory allocation
allocate(OmBSE(nS,nspin))
!-------------------
! Singlet manifold ! Singlet manifold
!-------------------
if(singlet_manifold) then if(singlet_manifold) then
@ -40,16 +47,24 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
EcBSE(ispin) = 0d0 EcBSE(ispin) = 0d0
call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) rho(:,:,:,ispin),EcRPA(ispin),OmRPA(:,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))
OmBSE(:,ispin) = OmRPA(:,ispin)
call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, & call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) rho(:,:,:,ispin),EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) call print_excitation('BSE ',ispin,nS,OmBSE(:,ispin))
! Compute dynamic correction for BSE via perturbation theory
call BSE_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA(:,ispin),OmBSE(:,ispin), &
XpY(:,:,ispin),XmY(:,:,ispin),rho(:,:,:,ispin))
end if end if
!-------------------
! Triplet manifold ! Triplet manifold
!-------------------
if(triplet_manifold) then if(triplet_manifold) then
@ -57,12 +72,19 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
EcBSE(ispin) = 0d0 EcBSE(ispin) = 0d0
call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) rho(:,:,:,ispin),EcRPA(ispin),OmRPA(:,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))
OmBSE(:,ispin) = OmRPA(:,ispin)
call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, & call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) rho(:,:,:,ispin),EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) call print_excitation('BSE ',ispin,nS,OmBSE(:,ispin))
! Compute dynamic correction for BSE via perturbation theory
call BSE_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,OmRPA(:,ispin),OmBSE(:,ispin), &
XpY(:,:,ispin),XmY(:,:,ispin),rho(:,:,:,ispin))
end if end if

66
src/QuAcK/Bethe_Salpeter_A_matrix_dynamic.f90 Normal file
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@ -0,0 +1,66 @@
subroutine Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,OmRPA,OmBSE,rho,A_lr)
! Compute the dynamic part of the Bethe-Salpeter equation matrices
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: eta
double precision,intent(in) :: lambda
double precision,intent(in) :: OmRPA(nS)
double precision,intent(in) :: OmBSE(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
double precision :: chi
double precision :: eps
integer :: i,j,a,b,ia,jb,kc
! Output variables
double precision,intent(out) :: A_lr(nS,nS)
A_lr(:,:) = 0d0
ia = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
ia = ia + 1
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
chi = 0d0
do kc=1,nS
eps = OmRPA(kc)**2 + eta**2
chi = chi + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/eps
enddo
A_lr(ia,jb) = A_lr(ia,jb) - 4d0*lambda*chi
chi = 0d0
do kc=1,nS
eps = (OmBSE(kc) - OmRPA(kc))**2 + eta**2
chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE(kc) - OmRPA(kc))/eps
eps = (OmBSE(kc) + OmRPA(kc))**2 + eta**2
chi = chi - rho(i,j,kc)*rho(a,b,kc)*(OmBSE(kc) + OmRPA(kc))/eps
enddo
A_lr(ia,jb) = A_lr(ia,jb) - 2d0*lambda*chi
enddo
enddo
enddo
enddo
end subroutine Bethe_Salpeter_A_matrix_dynamic

67
src/QuAcK/Bethe_Salpeter_B_matrix_dynamic.f90 Normal file
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@ -0,0 +1,67 @@
subroutine Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,OmRPA,OmBSE,rho,B_lr)
! Compute the dynamic part of the Bethe-Salpeter equation matrices
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: eta
double precision,intent(in) :: lambda
double precision,intent(in) :: OmRPA(nS)
double precision,intent(in) :: OmBSE(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
double precision :: chi
double precision :: eps
integer :: i,j,a,b,ia,jb,kc
! Output variables
double precision,intent(out) :: B_lr(nS,nS)
B_lr(:,:) = 0d0
ia = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
ia = ia + 1
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
chi = 0d0
do kc=1,nS
eps = OmRPA(kc)**2 + eta**2
chi = chi + rho(i,b,kc)*rho(a,j,kc)*OmRPA(kc)/eps
enddo
B_lr(ia,jb) = B_lr(ia,jb) - 4d0*lambda*chi
chi = 0d0
do kc=1,nS
eps = (OmBSE(kc) - OmRPA(kc))**2 + eta**2
chi = chi + rho(i,b,kc)*rho(a,j,kc)*(OmBSE(kc) - OmRPA(kc))/eps
eps = (OmBSE(kc) + OmRPA(kc))**2 + eta**2
chi = chi - rho(i,b,kc)*rho(a,j,kc)*(OmBSE(kc) + OmRPA(kc))/eps
enddo
B_lr(ia,jb) = B_lr(ia,jb) - 2d0*lambda*chi
enddo
enddo
enddo
enddo
end subroutine Bethe_Salpeter_B_matrix_dynamic

4
src/QuAcK/linear_response.f90
View File

@ -41,6 +41,7 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E
! Build A and B matrices ! Build A and B matrices
call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A) call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A)
if(BSE) call Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,A) if(BSE) call Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,A)
! Tamm-Dancoff approximation ! Tamm-Dancoff approximation
@ -49,9 +50,10 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E
if(.not. TDA) then if(.not. TDA) then
call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B) call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B)
if(BSE) call Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,B) if(BSE) call Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,B)
endif end if
! Build A + B and A - B matrices ! Build A + B and A - B matrices