LCPQ
/
quack
mirror of https://github.com/pfloos/quack
4
1
Fork 0
Code Releases Activity

Ec AC

This commit is contained in:
Pierre-Francois Loos 2020-01-08 10:17:19 +01:00
parent 1acf76b156
commit 3246143355
19 changed files with 208 additions and 66 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
examples/molecule.N2
View File

@ -2,4 +2,4 @@
2 7 7 0 0
# Znuc x y z
N 0. 0. 0.
N 0. 0. 3.4
N 0. 0. 2.

14
include/quadrature.h
View File

@ -15,3 +15,17 @@
0.054398649583574d0 , 0.046722211728017d0, 0.03805005681419d0 , 0.028567212713429d0, 0.018476894885426d0, &
0.0080086141288872d0 /)
integer,parameter :: nAC = 21
double precision, save :: rAC(1:nAC) = &
(/ 0.00312391468981d0 , 0.0163865807168d0 , 0.0399503329248d0 , 0.0733183177083d0 , 0.115780018262d0 , &
0.166430597901d0 , 0.224190582056d0 , 0.287828939896d0 , 0.355989341599d0 , 0.42721907292d0 , &
0.5d0 , 0.57278092708d0 , 0.644010658401d0 , 0.712171060104d0 , 0.775809417944d0 , &
0.833569402099d0 , 0.884219981738d0 , 0.926681682292d0 , 0.960049667075d0 , 0.983613419283d0 , &
0.99687608531d0 /)
double precision, save :: wAc(1:nAC) = &
(/ 0.0080086141288872d0, 0.018476894885426d0, 0.028567212713429d0, 0.03805005681419d0 , 0.046722211728017d0, &
0.054398649583574d0 , 0.060915708026864d0, 0.066134469316669d0, 0.069943697395537d0, 0.072262201994985d0, &
0.07304056682485d0 , 0.072262201994985d0, 0.069943697395537d0, 0.066134469316669d0, 0.060915708026864d0, &
0.054398649583574d0 , 0.046722211728017d0, 0.03805005681419d0 , 0.028567212713429d0, 0.018476894885426d0, &
0.0080086141288872d0 /)

21
input/basis
View File

@ -1,9 +1,16 @@
1 3
S 3 1.00
38.3600000 0.0238090
5.7700000 0.1548910
1.2400000 0.4699870
1 6
S 4 1.00
234.0000000 0.0025870
35.1600000 0.0195330
7.9890000 0.0909980
2.2120000 0.2720500
S 1 1.00
0.2976000 1.0000000
0.6669000 1.0000000
S 1 1.00
0.2089000 1.0000000
P 1 1.00
1.2750000 1.0000000
3.0440000 1.0000000
P 1 1.00
0.7580000 1.0000000
D 1 1.00
1.9650000 1.0000000

4
input/methods
View File

@ -9,8 +9,8 @@
# GF2 GF3
F F
# G0W0 evGW qsGW
F F F
# G0T0 evGT qsGT
T F F
# G0T0 evGT qsGT
F F F
# MCMP2
F

6
input/options
View File

@ -1,5 +1,5 @@
# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
64 0.000000001 T 5 1 1
64 0.0000001 T 5 1 1
# MP:
# CC: maxSCF thresh DIIS n_diis
@ -7,8 +7,8 @@
# CIS/TDHF/BSE: singlet triplet
T T
# GF: maxSCF thresh DIIS n_diis renormalization
64 0.00001 T 10 3
1 0.00001 T 10 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize eta
256 0.0000001 T 5 F F F F F F F 0.000
256 0.00001 T 5 F F T F F F F 0.000
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

21
input/weight
View File

@ -1,9 +1,16 @@
1 3
S 3 1.00
38.3600000 0.0238090
5.7700000 0.1548910
1.2400000 0.4699870
1 6
S 4 1.00
234.0000000 0.0025870
35.1600000 0.0195330
7.9890000 0.0909980
2.2120000 0.2720500
S 1 1.00
0.2976000 1.0000000
0.6669000 1.0000000
S 1 1.00
0.2089000 1.0000000
P 1 1.00
1.2750000 1.0000000
3.0440000 1.0000000
P 1 1.00
0.7580000 1.0000000
D 1 1.00
1.9650000 1.0000000

2
scan_H2.sh
View File

@ -1,7 +1,7 @@
#! /bin/bash
MOL="H2"
BASIS="AVTZ"
BASIS="VDZ"
R_START=0.5
R_END=3.0
DR=0.01

10
src/QuAcK/Bethe_Salpeter_A_matrix.f90
View File

@ -1,4 +1,4 @@
subroutine Bethe_Salpeter_A_matrix(nBas,nC,nO,nV,nR,nS,ERI,Omega,rho,A_lr)
subroutine Bethe_Salpeter_A_matrix(nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,A_lr)
! Compute the extra term for Bethe-Salpeter equation for linear response
@ -8,8 +8,10 @@ subroutine Bethe_Salpeter_A_matrix(nBas,nC,nO,nV,nR,nS,ERI,Omega,rho,A_lr)
! Input variables
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: lambda
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: Omega(nS),rho(nBas,nBas,nS)
double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
@ -34,8 +36,8 @@ subroutine Bethe_Salpeter_A_matrix(nBas,nC,nO,nV,nR,nS,ERI,Omega,rho,A_lr)
chi = chi + rho(i,j,kc)*rho(a,b,kc)/Omega(kc)
enddo
A_lr(ia,jb) = A_lr(ia,jb) - ERI(i,a,j,b) + 4d0*chi
A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI(i,a,j,b) + 4d0*lambda*chi
enddo
enddo
enddo

8
src/QuAcK/Bethe_Salpeter_B_matrix.f90
View File

@ -1,4 +1,4 @@
subroutine Bethe_Salpeter_B_matrix(nBas,nC,nO,nV,nR,nS,ERI,Omega,rho,B_lr)
subroutine Bethe_Salpeter_B_matrix(nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,B_lr)
! Compute the extra term for Bethe-Salpeter equation for linear response
@ -8,8 +8,10 @@ subroutine Bethe_Salpeter_B_matrix(nBas,nC,nO,nV,nR,nS,ERI,Omega,rho,B_lr)
! Input variables
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: lambda
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: Omega(nS),rho(nBas,nBas,nS)
double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
@ -34,7 +36,7 @@ subroutine Bethe_Salpeter_B_matrix(nBas,nC,nO,nV,nR,nS,ERI,Omega,rho,B_lr)
chi = chi + rho(i,b,kc)*rho(a,j,kc)/Omega(kc)
enddo
B_lr(ia,jb) = B_lr(ia,jb) - ERI(i,a,b,j) + 4d0*chi
B_lr(ia,jb) = B_lr(ia,jb) - lambda*ERI(i,a,b,j) + 4d0*lambda*chi
enddo
enddo

9
src/QuAcK/CIS.f90
View File

@ -18,6 +18,7 @@ subroutine CIS(singlet_manifold,triplet_manifold, &
logical :: dump_matrix = .false.
logical :: dump_trans = .false.
integer :: ispin
double precision :: lambda
double precision,allocatable :: A(:,:),Omega(:)
! Hello world
@ -28,6 +29,10 @@ subroutine CIS(singlet_manifold,triplet_manifold, &
write(*,*)'************************************************'
write(*,*)
! Adiabatic connection scaling
lambda = 1d0
! Switch on exchange for CIS
dRPA = .false.
@ -41,7 +46,7 @@ subroutine CIS(singlet_manifold,triplet_manifold, &
if(singlet_manifold) then
ispin = 1
call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,eHF,ERI,A)
call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,A)
if(dump_matrix) then
print*,'CIS matrix (singlet state)'
@ -63,7 +68,7 @@ subroutine CIS(singlet_manifold,triplet_manifold, &
if(triplet_manifold) then
ispin = 2
call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,eHF,ERI,A)
call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,A)
if(dump_matrix) then
print*,'CIS matrix (triplet state)'

105
src/QuAcK/G0W0.f90
View File

@ -5,6 +5,7 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
implicit none
include 'parameters.h'
include 'quadrature.h'
! Input variables
@ -40,6 +41,12 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
double precision,allocatable :: rho(:,:,:,:)
double precision,allocatable :: rhox(:,:,:,:)
logical :: AC
integer :: iAC
double precision :: lambda
double precision,allocatable :: EcACBSE(:,:)
double precision,allocatable :: EcAC(:,:)
! Output variables
double precision :: eG0W0(nBas)
@ -75,9 +82,12 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
allocate(SigC(nBas),Z(nBas),Omega(nS,nspin),XpY(nS,nS,nspin), &
rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin))
AC = .true.
allocate(EcACBSE(nAC,nspin),EcAC(nAC,nspin))
! Compute linear response
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI, &
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
! Compute correlation part of the self-energy
@ -118,15 +128,15 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
ispin = 1
EcBSE(ispin) = 0d0
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI, &
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI, &
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,eG0W0,ERI, &
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
endif
end if
! Triplet manifold
@ -135,15 +145,15 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
ispin = 2
EcBSE(ispin) = 0d0
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI, &
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI, &
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,eG0W0,ERI, &
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
endif
end if
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
@ -154,6 +164,85 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
endif
! Compute the BSE correlation energy via the adiabatic connection
if(AC) then
write(*,*) '------------------------------------------------------'
write(*,*) 'Adiabatic connection version of BSE correlation energy'
write(*,*) '------------------------------------------------------'
write(*,*)
if(singlet_manifold) then
ispin = 1
EcACBSE(:,ispin) = 0d0
write(*,*) '--------------'
write(*,*) 'Singlet states'
write(*,*) '--------------'
write(*,*)
write(*,*) '-----------------------------------------------------------------------------------'
write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','EcBSE(lambda)','Tr(V x P_lambda)'
write(*,*) '-----------------------------------------------------------------------------------'
do iAC=1,nAC
lambda = rAC(iAC)
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,eG0W0,ERI, &
rho(:,:,:,ispin),EcACBSE(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin))
call Ec_AC(ispin,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),EcAC(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcACBSE(iAC,ispin),EcAC(iAC,ispin)
end do
write(*,*) '-----------------------------------------------------------------------------------'
write(*,'(2X,A50,1X,F15.6)') ' Ec(BSE) via Gauss-Legendre quadrature:',0.5d0*dot_product(wAC,EcAC(:,ispin))
write(*,*) '-----------------------------------------------------------------------------------'
write(*,*)
end if
if(triplet_manifold) then
ispin = 2
EcACBSE(:,ispin) = 0d0
write(*,*) '--------------'
write(*,*) 'Triplet states'
write(*,*) '--------------'
write(*,*)
write(*,*) '-----------------------------------------------------------------------------------'
write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','EcBSE(lambda)','Tr(V x P_lambda)'
write(*,*) '-----------------------------------------------------------------------------------'
do iAC=1,nAC
lambda = rAC(iAC)
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,eG0W0,ERI, &
rho(:,:,:,ispin),EcACBSE(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin))
call Ec_AC(ispin,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),EcAC(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcACBSE(iAC,ispin),EcAC(iAC,ispin)
end do
write(*,*) '-----------------------------------------------------------------------------------'
write(*,'(2X,A50,1X,F15.6)') ' Ec(BSE) via Gauss-Legendre quadrature:',0.5d0*dot_product(wAC,EcAC(:,ispin))
write(*,*) '-----------------------------------------------------------------------------------'
write(*,*)
end if
end if
end if
end subroutine G0W0

9
src/QuAcK/TDHF.f90
View File

@ -26,6 +26,7 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,
logical :: TDA
logical :: BSE
integer :: ispin
double precision :: lambda
double precision,allocatable :: Omega(:,:)
double precision,allocatable :: XpY(:,:,:)
@ -44,6 +45,10 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,
EcRPA(:) = 0d0
! Adiabatic connection scaling
lambda = 1d0
! Switch on exchange for TDHF
dRPA = .false.
@ -66,7 +71,7 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,
ispin = 1
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho, &
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,rho, &
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
@ -78,7 +83,7 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,
ispin = 2
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho, &
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,rho, &
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))

14
src/QuAcK/evGW.f90
View File

@ -44,7 +44,7 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
double precision :: EcRPA(nspin)
double precision :: EcBSE(nspin)
double precision :: EcGM
double precision :: lambda
double precision :: alpha
double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: e_diis(:,:)
double precision,allocatable :: eGW(:)
@ -81,7 +81,7 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
! Linear mixing
linear_mixing = .false.
lambda = 0.2d0
alpha = 0.2d0
! Memory allocation
@ -165,7 +165,7 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
if(linear_mixing) then
eGW(:) = lambda*eGW(:) + (1d0 - lambda)*eOld(:)
eGW(:) = alpha*eGW(:) + (1d0 - alpha)*eOld(:)
else
@ -220,11 +220,11 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
ispin = 1
EcBSE(ispin) = 0d0
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eGW,ERI, &
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eGW,ERI, &
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
@ -237,11 +237,11 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
ispin = 2
EcBSE(ispin) = 0d0
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eGW,ERI, &
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eGW,ERI, &
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('BSE ',ispin,nS,Omega(:,ispin))

15
src/QuAcK/linear_response.f90
View File

@ -1,4 +1,4 @@
subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,EcRPA,Omega,XpY)
subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,rho,EcRPA,Omega,XpY)
! Compute linear response
@ -9,7 +9,10 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,EcRP
logical,intent(in) :: dRPA,TDA,BSE
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas),rho(nBas,nBas,nS)
double precision,intent(in) :: lambda
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: rho(nBas,nBas,nS)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
@ -28,16 +31,16 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,EcRP
! Build A and B matrices
call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,e,ERI,A)
if(BSE) call Bethe_Salpeter_A_matrix(nBas,nC,nO,nV,nR,nS,ERI,Omega,rho,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(nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,A)
! Tamm-Dancoff approximation
B = 0d0
if(.not. TDA) then
call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,B)
if(BSE) call Bethe_Salpeter_B_matrix(nBas,nC,nO,nV,nR,nS,ERI,Omega,rho,B)
call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B)
if(BSE) call Bethe_Salpeter_B_matrix(nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,B)
endif

10
src/QuAcK/linear_response_A_matrix.f90
View File

@ -1,4 +1,4 @@
subroutine linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,e,ERI,A_lr)
subroutine linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A_lr)
! Compute linear response
@ -9,7 +9,9 @@ subroutine linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,e,ERI,A_lr)
logical,intent(in) :: dRPA
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: lambda
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
@ -45,8 +47,8 @@ subroutine linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,e,ERI,A_lr)
jb = jb + 1
A_lr(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
+ (1d0 + delta_spin)*ERI(i,b,a,j) &
- (1d0 - delta_dRPA)*ERI(i,b,j,a)
+ (1d0 + delta_spin)*lambda*ERI(i,b,a,j) &
- (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a)
enddo
enddo

7
src/QuAcK/linear_response_B_matrix.f90
View File

@ -1,4 +1,4 @@
subroutine linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,B_lr)
subroutine linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B_lr)
! Compute linear response
@ -9,6 +9,7 @@ subroutine linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,B_lr)
logical,intent(in) :: dRPA
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: lambda
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
@ -43,8 +44,8 @@ subroutine linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,B_lr)
do b=nO+1,nBas-nR
jb = jb + 1
B_lr(ia,jb) = (1d0 + delta_spin)*ERI(i,j,a,b) &
- (1d0 - delta_dRPA)*ERI(i,j,b,a)
B_lr(ia,jb) = (1d0 + delta_spin)*lambda*ERI(i,j,a,b) &
- (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a)
enddo
enddo

5
src/QuAcK/mo_guess.f90
View File

@ -43,6 +43,11 @@ subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,Fp,e,c,P)
call random_number(c)
else
print*,'Wrong guess option'
stop
endif
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))

2
src/QuAcK/print_excitation.f90
View File

@ -7,7 +7,7 @@ subroutine print_excitation(method,ispin,nS,Omega)
! Input variables
character*12,intent(in) :: method
character*4,intent(in) :: method
integer,intent(in) :: ispin,nS
double precision,intent(in) :: Omega(nS)

10
src/QuAcK/qsGW.f90
View File

@ -140,7 +140,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
if(.not. GW0 .or. nSCF == 0) then
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI_MO_basis, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
endif
@ -253,11 +253,11 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
ispin = 1
EcBSE(ispin) = 0d0
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI_MO_basis, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,e,ERI_MO_basis, &
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
@ -269,11 +269,11 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
ispin = 2
EcBSE(ispin) = 0d0
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI_MO_basis, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,1d0,e,ERI_MO_basis, &
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('BSE ',ispin,nS,Omega(:,ispin))