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static screening

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This commit is contained in:
Pierre-Francois Loos 2021-03-05 17:29:52 +01:00
parent 013fff95b6
commit cecaf03c57
5 changed files with 111 additions and 5 deletions
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6
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F T F F T F F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD DCD CCSD CCSD(T) # CCD DCD CCSD CCSD(T)
@ -9,11 +9,11 @@
# CIS* CIS(D) CID CISD # CIS* CIS(D) CID CISD
F F F F F F F F
# RPA* RPAx* ppRPA # RPA* RPAx* ppRPA
F F F T 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 F F T
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

2
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
128 0.0000001 T 5 1 1 T T 128 0.0000001 T 5 1 1 F F
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2 2
H 0.0 0.0 0.0 H 0.0 0.0 0.0
H 0.0 0.0 1.4 H 0.0 0.0 0.741

53
src/MBPT/static_screening_WA.f90 Normal file
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subroutine static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WA)
! Compute the OOVV block of the static screening W for the resonant block
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) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: Omega(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) :: WA(nS,nS)
! Initialize
WA(:,:) = 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 = Omega(kc)**2 + eta**2
chi = chi + rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps
enddo
WA(ia,jb) = WA(ia,jb) + lambda*ERI(i,b,j,a) - 4d0*lambda*chi
enddo
enddo
enddo
enddo
end subroutine static_screening_WA

53
src/MBPT/static_screening_WB.f90 Normal file
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subroutine static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WB)
! Compute the static screening W for the coupling block
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) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: Omega(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) :: WB(nS,nS)
! Initialize
WB(:,:) = 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 = Omega(kc)**2 + eta**2
chi = chi + rho(i,b,kc)*rho(a,j,kc)*Omega(kc)/eps
enddo
WB(ia,jb) = WB(ia,jb) + lambda*ERI(i,j,b,a) - 4d0*lambda*chi
enddo
enddo
enddo
enddo
end subroutine static_screening_WB