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G0W0 with CAP correction

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This commit is contained in:
Loris Burth 2025-03-18 14:39:07 +01:00
parent 0b8e159b28
commit 8ab381ed27
13 changed files with 616 additions and 0 deletions
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107
basis_cap/install.py Executable file
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#!/usr/bin/env python3
"""Installs the default basis set files from the BSE command-line tool in the required format for """
import basis_set_exchange as bse
conversion = {
"3-21g": "3-21G",
"4-31g": "4-31G",
"6-311g": "6-311G",
"6-311++g_2d_2p": "6-311++G(2d,2p)",
"6-311g_2df_2pd": "6-311G(2df,2pd)",
"6-311++g_3df_3pd": "6-311++G(3df,3pd)",
"6-311+g_star": "6-311+G*",
"6-311G_star": "6-311G*",
"6-311++g_star_star": "6-311++G**",
"6-311G_star_star": "6-311G**",
"6-31g": "6-31G",
"6-31+g": "6-31+G",
"6-31++g": "6-31++G",
"6-31g_3df_3pd": "6-31G(3df,3pd)",
"6-31++g_star": "6-31++G*",
"6-31+g_star": "6-31+G*",
"6-31g_star": "6-31G*",
"6-31++g_star_star": "6-31++G**",
"6-31g_star_star": "6-31G**",
"ano2_ames": "NASA Ames ANO2",
"ano_ames": "NASA Ames ANO",
"ano-rcc": "ANO-RCC",
"apr-cc-pv_q+d_z": "apr-cc-pV(Q+d)Z",
"aug-cc-pcv5z": "aug-cc-pCV5Z",
"aug-cc-pcvdz": "aug-cc-pCVDZ",
"aug-cc-pcvqz": "aug-cc-pCVQZ",
"aug-cc-pcvtz": "aug-cc-pCVTZ",
"aug-cc-pv5z": "aug-cc-pV5Z",
"aug-cc-pv6z": "aug-cc-pV6Z",
"aug-cc-pvdz": "aug-cc-pVDZ",
"aug-cc-pvqz": "aug-cc-pVQZ",
"aug-cc-pvtz": "aug-cc-pVTZ",
"aug-cc-pwcv5z": "aug-cc-pwCV5Z",
"aug-cc-pwcvdz": "aug-cc-pwCVDZ",
"aug-cc-pwcvqz": "aug-cc-pwCVQZ",
"aug-cc-pwcvtz": "aug-cc-pwCVTZ",
"cc-pcv5z": "cc-pCV5Z",
"cc-pcvdz": "cc-pCVDZ",
"cc-pcvqz": "cc-pCVQZ",
"cc-pcvtz": "cc-pCVTZ",
"cc-pv5z": "cc-pV5Z",
"cc-pv6z": "cc-pV6Z",
"cc-pv8z": "cc-pV8Z",
"cc-pv9z": "cc-pV9Z",
"cc-pvdz": "cc-pVDZ",
"cc-pvqz": "cc-pVQZ",
"cc-pvtz": "cc-pVTZ",
"cc-pwcv5z": "cc-pwCV5Z",
"cc-pwcvdz": "cc-pwCVDZ",
"cc-pwcvqz": "cc-pwCVQZ",
"cc-pwcvtz": "cc-pwCVTZ",
"d-aug-cc-pv5z": "d-aug-cc-pV5Z",
"d-aug-cc-pv6z": "d-aug-cc-pV6Z",
"d-aug-cc-pvdz": "d-aug-cc-pVDZ",
"d-aug-cc-pvqz": "d-aug-cc-pVQZ",
"d-aug-cc-pvtz": "d-aug-cc-pVTZ",
"def2-qzvp": "def2-QZVP",
"def2-qzvpd": "def2-QZVPD",
"def2-qzvpp": "def2-QZVPP",
"def2-qzvppd": "def2-QZVPPD",
"def2-svp": "def2-SVP",
"def2-sv_p": "def2-SV(P)",
"def2-svpd": "def2-SVPD",
"def2-tzvp": "def2-TZVP",
"def2-tzvpd": "def2-TZVPD",
"def2-tzvpp": "def2-TZVPP",
"def2-tzvppd": "def2-TZVPPD",
"jul-cc-pv_d+d_z": "jul-cc-pV(D+d)Z",
"jul-cc-pv_q+d_z": "jul-cc-pV(Q+d)Z",
"jul-cc-pv_t+d_z": "jul-cc-pV(T+d)Z",
"jun-cc-pv_d+d_z": "jun-cc-pV(D+d)Z",
"jun-cc-pv_q+d_z": "jun-cc-pV(Q+d)Z",
"jun-cc-pv_t+d_z": "jun-cc-pV(T+d)Z",
"lanl08": "LANL08",
"lanl08+": "LANL08+",
"lanl08d": "LANL08(d)",
"lanl08f": "LANL08(f)",
"m6-31g": "m6-31G",
"may-cc-pv_q+d_z": "may-cc-pV(Q+d)Z",
"may-cc-pv_t+d_z": "may-cc-pV(T+d)Z",
"midi_bang": "MIDI!",
"midi_huzinaga": "MIDI",
"mini": "MINI",
"pv6z": "pV6Z",
"pv7z": "pV7Z",
"pvdz_ahlrichs": "Ahlrichs pVDZ",
"sto-2g": "STO-2G",
"sto-3g": "STO-3G",
"sto-4g": "STO-4G",
"sto-5g": "STO-5G",
"sto-6g": "STO-6G",
"sto-3g_star": "STO-3G*",
}
for filename in conversion.keys():
print(filename)
data = bse.get_basis(
conversion[filename], fmt='psi4', uncontract_general=True, uncontract_spdf=True)
with open(filename, 'w') as f:
f.write(data)

1
cap_onsets/CO Normal file
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2.76 2.76 4.97

1
cap_onsets/N2 Normal file
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2.76 2.76 4.88

5
mol/COX.xyz Normal file
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3
C 0.0000 0.0000 0.0000
O 0.0000 0.0000 1.1335
X 0.0000 0.0000 0.56675

5
mol/N2X.xyz Normal file
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3
N 0.0000 0.0000 -0.5475132
N 0.0000 0.0000 0.5475132
X 0.0000 0.0000 0.000000

56
src/GW/cRGW_Im_SigC.f90 Normal file
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double precision function cRGW_Im_SigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,nS,Re_e,Im_e,Om,rho)
! Compute diagonal of the correlation part of the self-energy
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: p
double precision,intent(in) :: Re_w
double precision,intent(in) :: Im_w
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: Re_e(nBas)
double precision,intent(in) :: Im_e(nBas)
double precision,intent(in) :: Om(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
integer :: i,a,m
double precision :: num,eps,eta_tilde
! Initialize
cRGW_Im_SigC = 0d0
! Occupied part of the correlation self-energy
do i=nC+1,nO
do m=1,nS
eps = Re_w - Re_e(i) + Om(m)
eta_tilde = eta - Im_w + Im_e(i)
num = 2d0*rho(p,i,m)**2
cRGW_Im_SigC = cRGW_Im_SigC + num*eta_tilde/(eps**2 + eta_tilde**2)
end do
end do
! Virtual part of the correlation self-energy
do a=nO+1,nBas-nR
do m=1,nS
eps = Re_w - Re_e(a) - Om(m)
eta_tilde = eta + Im_w - Im_e(a)
num = 2d0*rho(p,a,m)**2
cRGW_Im_SigC =cRGW_Im_SigC - num*eta_tilde/(eps**2 + eta_tilde**2)
end do
end do
end function

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src/GW/cRGW_Im_dSigC.f90 Normal file
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double precision function cRGW_Im_dSigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,nS,Re_e,Im_e,Om,rho)
! Compute the derivative of the correlation part of the self-energy
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: p
double precision,intent(in) :: Re_w
double precision,intent(in) :: Im_w
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: Re_e(nBas)
double precision,intent(in) :: Im_e(nBas)
double precision,intent(in) :: Om(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
integer :: i,a,m
double precision :: num,eps,eta_tilde
! Initialize
cRGW_Im_dSigC = 0d0
! Occupied part of the correlation self-energy
do i=nC+1,nO
do m=1,nS
eps = Re_w - Re_e(i) + Om(m)
eta_tilde = eta - Im_w + Im_e(i)
num = 2d0*rho(p,i,m)**2
cRGW_Im_dSigC = cRGW_Im_dSigC - 2d0*num*eps*eta_tilde/(eps**2 + eta_tilde**2)**2
end do
end do
! Virtual part of the correlation self-energy
do a=nO+1,nBas-nR
do m=1,nS
eps = Re_w - Re_e(a) - Om(m)
eta_tilde = eta + Im_w - Im_e(a)
num = 2d0*rho(p,a,m)**2
cRGW_Im_dSigC = cRGW_Im_dSigC + 2d0*num*eps*eta_tilde/(eps**2 + eta_tilde**2)**2
end do
end do
end function

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src/GW/cRGW_QP_graph.f90 Normal file
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subroutine cRGW_QP_graph(doSRG,eta,flow,nBas,nC,nO,nV,nR,nS,eHF,e_cap,Om,rho,Re_eGWlin,Im_eGWlin, &
Re_eOld,Im_eOld,Re_eGW,Im_eGW,Re_Z,Im_Z)
! Compute the graphical solution of the QP equation
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
logical,intent(in) :: doSRG
double precision,intent(in) :: eta
double precision,intent(in) :: flow
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: e_cap(nBas)
double precision,intent(in) :: Om(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
double precision,intent(in) :: Re_eGWlin(nBas)
double precision,intent(in) :: Im_eGWlin(nBas)
double precision,external :: cRGW_Re_SigC,cRGW_Re_dSigC
double precision,external :: cRGW_Im_SigC,cRGW_Im_dSigC
double precision,intent(in) :: Re_eOld(nBas)
double precision,intent(in) :: Im_eOld(nBas)
! Local variables
integer :: p
integer :: nIt
integer,parameter :: maxIt = 64
double precision,parameter :: thresh = 1d-6
double precision :: Re_SigC,Re_dSigC
double precision :: Im_SigC,Im_dSigC
double precision :: Re_f,Im_f,Re_df,Im_df
double precision :: Re_w
double precision :: Im_w
! Output variables
double precision,intent(out) :: Re_eGW(nBas),Im_eGW(nBas)
double precision,intent(out) :: Re_Z(nBas),Im_Z(nBas)
! Run Newton's algorithm to find the root
write(*,*)'-----------------------------------------------------'
write(*,'(A5,1X,A3,1X,A16,1X,A16,1X,A10)') 'Orb.','It.','Re(e_GWlin) (eV)','Re(e_GW (eV))','Re(Z)'
write(*,'(A5,1X,A3,1X,A16,1X,A16,1X,A10)') 'Orb.','It.','Im(e_GWlin) (eV)','Im(e_GW (eV))','Im(Z)'
write(*,*)'-----------------------------------------------------'
do p=nC+1,nBas-nR
Re_w = Re_eGWlin(p)
Im_w = Im_eGWlin(p)
nIt = 0
Re_f = 1d0
Im_f = 1d0
do while (sqrt(Re_f**2+Im_f**2) > thresh .and. nIt < maxIt)
nIt = nIt + 1
Re_SigC = cRGW_Re_SigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,nS,Re_eOld,Im_eold,Om,rho)
Im_SigC = cRGW_Im_SigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,nS,Re_eOld,Im_eold,Om,rho)
Re_dSigC = cRGW_Re_dSigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,nS,Re_eOld,Im_eold,Om,rho)
Im_dSigC = cRGW_Im_dSigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,nS,Re_eOld,Im_eold,Om,rho)
Re_f = Re_w - eHF(p) - Re_SigC
Im_f = Im_w - e_cap(p) - Im_SigC
Re_df = (1d0 - Re_dSigC)/((1d0 - Re_dSigC)**2 + Im_dSigC**2)
Im_df = Im_dSigC/((1d0 - Re_dSigC)**2 + Im_dSigC**2)
Re_w = Re_w - Re_df*Re_f + Im_df*Im_f
Im_w = Im_w - Re_f*Im_df - Re_df*Im_f
end do
if(nIt == maxIt) then
Re_eGW(p) = Re_eGWlin(p)
write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,Re_eGWlin(p)*HaToeV,Re_eGW(p)*HaToeV,Re_Z(p),'Cvg Failed!'
else
Re_eGW(p) = Re_w
Im_eGW(p) = Im_w
Re_Z(p) = Re_df
Im_Z(p) = Im_df
write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6)') p,nIt,Re_eGWlin(p)*HaToeV,Re_eGW(p)*HaToeV,Re_Z(p)
write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6)') p,nIt,Im_eGWlin(p)*HaToeV,Im_eGW(p)*HaToeV,Im_Z(p)
end if
end do
write(*,*)'-----------------------------------------------------'
write(*,*)
end subroutine

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src/GW/cRGW_Re_SigC.f90 Normal file
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double precision function cRGW_Re_SigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,nS,Re_e,Im_e,Om,rho)
! Compute diagonal of the correlation part of the self-energy
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: p
double precision,intent(in) :: Re_w
double precision,intent(in) :: Im_w
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: Re_e(nBas)
double precision,intent(in) :: Im_e(nBas)
double precision,intent(in) :: Om(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
integer :: i,a,m
double precision :: num,eps
double precision :: eta_tilde
! Initialize
cRGW_Re_SigC = 0d0
! Occupied part of the correlation self-energy
do i=nC+1,nO
do m=1,nS
eps = Re_w - Re_e(i) + Om(m)
eta_tilde = eta - Im_w + Im_e(i)
num = 2d0*rho(p,i,m)**2
cRGW_Re_SigC = cRGW_Re_SigC + num*eps/(eps**2 + eta_tilde**2)
end do
end do
! Virtual part of the correlation self-energy
do a=nO+1,nBas-nR
do m=1,nS
eps = Re_w - Re_e(a) - Om(m)
eta_tilde = eta + Im_w - Im_e(a)
num = 2d0*rho(p,a,m)**2
cRGW_Re_SigC = cRGW_Re_SigC + num*eps/(eps**2 + eta_tilde**2)
end do
end do
end function

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src/GW/cRGW_Re_dSigC.f90 Normal file
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double precision function cRGW_Re_dSigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,nS,Re_e,Im_e,Om,rho)
! Compute the derivative of the correlation part of the self-energy
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: p
double precision,intent(in) :: Re_w
double precision,intent(in) :: Im_w
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: Re_e(nBas)
double precision,intent(in) :: Im_e(nBas)
double precision,intent(in) :: Om(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
integer :: i,a,m
double precision :: num,eps,eta_tilde
! Initialize
cRGW_Re_dSigC = 0d0
! Occupied part of the correlation self-energy
do i=nC+1,nO
do m=1,nS
eps = Re_w - Re_e(i) + Om(m)
eta_tilde = eta - Im_w + Im_e(i)
num = 2d0*rho(p,i,m)**2
cRGW_Re_dSigC = cRGW_Re_dSigC - num*(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2
end do
end do
! Virtual part of the correlation self-energy
do a=nO+1,nBas-nR
do m=1,nS
eps = Re_w - Re_e(a) - Om(m)
eta_tilde = eta + Im_w - Im_e(a)
num = 2d0*rho(p,a,m)**2
cRGW_Re_dSigC = cRGW_Re_dSigC - num*(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2
end do
end do
end function

101
src/GW/cRGW_self_energy_diag.f90 Normal file
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subroutine cRGW_self_energy_diag(eta,nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Re_Sig,Im_Sig,Re_Z,Im_Z,CAP)
! Compute diagonal of the correlation part of the self-energy and the renormalization factor
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nOrb
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Om(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
double precision,intent(in) :: CAP(nOrb,nOrb)
! Local variables
integer :: i,a,p,m
double precision :: num,eps
double precision :: eta_tilde
double precision :: Re_DS(nBas)
double precision :: Im_DS(nBas)
! Output variables
double precision,intent(out) :: Re_Sig(nBas)
double precision,intent(out) :: Im_Sig(nBas)
double precision,intent(out) :: Re_Z(nBas)
double precision,intent(out) :: Im_Z(nBas)
double precision,intent(out) :: EcGM
! Initialize
Re_Sig(:) = 0d0
Im_Sig(:) = 0d0
Re_DS(:) = 0d0
Im_DS(:) = 0d0
!----------------!
! GW self-energy !
!----------------!
! Occupied part of the correlation self-energy
do p=nC+1,nBas-nR
do i=nC+1,nO
do m=1,nS
eps = e(p) - e(i) + Om(m)
eta_tilde = eta - CAP(p,p) + CAP(i,i)
num = 2d0*rho(p,i,m)**2
Re_Sig(p) = Re_Sig(p) + num*eps/(eps**2 + eta_tilde**2)
Im_Sig(p) = Im_Sig(p) + num*eta_tilde/(eps**2 + eta_tilde**2)
Re_DS(p) = Re_DS(p) - num*(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2
Im_DS(p) = Im_DS(p) - 2*num*eta_tilde*eps/(eps**2 + eta_tilde**2)**2
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC+1,nBas-nR
do a=nO+1,nBas-nR
do m=1,nS
eps = e(p) - e(a) - Om(m)
eta_tilde = eta + CAP(p,p) - CAP(a,a)
num = 2d0*rho(p,a,m)**2
Re_Sig(p) = Re_Sig(p) + num*eps/(eps**2 + eta_tilde**2)
Im_Sig(p) = Im_Sig(p) - num*eta_tilde/(eps**2 + eta_tilde**2)
Re_DS(p) = Re_DS(p) - num*(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2
Im_DS(p) = Im_DS(p) + 2*num*eta_tilde*eps/(eps**2 + eta_tilde**2)**2
end do
end do
end do
! Galitskii-Migdal correlation energy
! MAYBE MODIFY THIS TERM
EcGM = 0d0
do i=nC+1,nO
do a=nO+1,nBas-nR
do m=1,nS
eps = e(a) - e(i) + Om(m)
num = 4d0*rho(a,i,m)**2
EcGM = EcGM - num*eps/(eps**2 + eta**2)
end do
end do
end do
! Compute renormalization factor from derivative
Re_Z(:) = (1d0-Re_DS(:))/((1d0 - Re_DS(:))**2 + Im_DS(:)**2)
Im_Z(:) = Im_DS(:)/((1d0 - Re_DS(:))**2 + Im_DS(:)**2)
end subroutine

64
src/GW/print_cRG0W0.f90 Normal file
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subroutine print_cRG0W0(nBas,nO,eHF,ENuc,ERHF,Re_SigC,Im_SigC,Re_Z,Im_Z,Re_eGW,Im_eGW,EcRPA,EcGM,CAP)
! Print one-electron energies and other stuff for G0W0
implicit none
include 'parameters.h'
integer,intent(in) :: nBas,nO
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: EcRPA
double precision,intent(in) :: EcGM
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: Re_SigC(nBas)
double precision,intent(in) :: Im_SigC(nBas)
double precision,intent(in) :: Re_Z(nBas)
double precision,intent(in) :: Im_Z(nBas)
double precision,intent(in) :: Re_eGW(nBas)
double precision,intent(in) :: Im_eGW(nBas)
double precision,intent(in) :: CAP(nBas,nBas)
integer :: p
double precision :: eHOMO,eLUMO,Gap
! HOMO and LUMO
eHOMO = maxval(Re_eGW(1:nO))
eLUMO = minval(Re_eGW(nO+1:nBas))
Gap = eLUMO-eHOMO
! Dump results
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)' G0W0@RHF calculation '
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A11,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
'|','#','|','e_HF (eV)','|','Re(Sig_GW) (eV)','|','Re(Z)','|','Re(e_GW) (eV)','|'
write(*,*)'-------------------------------------------------------------------------------'
do p=1,nBas
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',p,'|',eHF(p)*HaToeV,'|',Re_SigC(p)*HaToeV,'|',Re_Z(p),'|',Re_eGW(p)*HaToeV,'|'
end do
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A11,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
'|','#','|','CAP (eV)','|','Im(Sig_GW) (eV)','|','Im(Z)','|','Im(e_GW) (eV)','|'
write(*,*)'-------------------------------------------------------------------------------'
do p=1,nBas
write(*,'(1X,A11,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',p,'|',CAP(p,p)*HaToeV,'|',Im_SigC(p)*HaToeV,'|',Im_Z(p),'|',Im_eGW(p)*HaToeV,'|'
end do
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@RHF HOMO energy = ',eHOMO*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@RHF LUMO energy = ',eLUMO*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@RHF HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@RHF total energy = ',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@RHF correlation energy = ',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@RHF total energy = ',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@RHF correlation energy = ',EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end subroutine

0
src/cRGW_Im_dSigC.f90 Normal file
View File