PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2025-05-06 07:05:33 +02:00
Code Releases Activity

Merge branch 'master' of github.com:pfloos/QuAcK

Browse Source
This commit is contained in:
lburth 2025-05-05 10:47:40 +02:00
commit 1edf6b5715
17 changed files with 360 additions and 179 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

60
README.md
View File

@ -1,8 +1,19 @@
# QuAcK: an open-source software for emerging quantum electronic structure methods
# 🦆 QuAcK: an open-source software for emerging quantum electronic structure methods
![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)
![Fortran 90](https://img.shields.io/badge/language-Fortran%2090-yellow)
![Stars](https://img.shields.io/github/stars/pfloos/QuAcK?style=social)
![Forks](https://img.shields.io/github/forks/pfloos/QuAcK?style=social)
---
<img src="logo/logo_quack.png" width="250"> <img src="logo/logo_quack.png" width="250">
**Contributors:** ---
## 👥 Contributors
- [Pierre-Francois Loos](https://pfloos.github.io/WEB_LOOS) - [Pierre-Francois Loos](https://pfloos.github.io/WEB_LOOS)
- [Anthony Scemama](https://scemama.github.io) - [Anthony Scemama](https://scemama.github.io)
- [Enzo Monino](https://enzomonino.github.io) - [Enzo Monino](https://enzomonino.github.io)
@ -11,7 +22,18 @@
- [Mauricio Rodriguez-Mayorga](https://scholar.google.com/citations?user=OLGOgQgAAAAJ&hl=es) - [Mauricio Rodriguez-Mayorga](https://scholar.google.com/citations?user=OLGOgQgAAAAJ&hl=es)
- [Loris Burth](https://github.com/lburth) - [Loris Burth](https://github.com/lburth)
# What is it? ---
## 🚀 Features
- **Rapid Prototyping:** Ideal for testing and developing new quantum chemistry methods.
- **Modular Design:** Easily integrate with other tools and libraries.
- **Educational Tool:** Serves as an excellent entry point for researchers familiar with electronic structure theory.
- **Integration with PySCF:** Utilizes [PySCF](https://github.com/pyscf/pyscf) for computing one- and two-electron integrals.
---
## What is it?
**QuAcK** is a lightweight electronic structure program written in `Fortran 90`, developed at the [Laboratoire de Chimie et Physique Quantiques (LCPQ)](https://www.lcpq.ups-tlse.fr) in Toulouse, France. Originally designed as a platform for rapid prototyping of new ideas in quantum chemistry, QuAcK serves as a flexible and accessible environment for testing novel methods before integrating them more efficiently into larger-scale projects such as the [Quantum Package](https://quantumpackage.github.io/qp2/). **QuAcK** is a lightweight electronic structure program written in `Fortran 90`, developed at the [Laboratoire de Chimie et Physique Quantiques (LCPQ)](https://www.lcpq.ups-tlse.fr) in Toulouse, France. Originally designed as a platform for rapid prototyping of new ideas in quantum chemistry, QuAcK serves as a flexible and accessible environment for testing novel methods before integrating them more efficiently into larger-scale projects such as the [Quantum Package](https://quantumpackage.github.io/qp2/).
@ -19,11 +41,12 @@ Thanks to its compact and transparent codebase, QuAcK is particularly well-suite
For beginners in the field or those with less programming experience, we recommend starting with [qcmath](https://github.com/LCPQ/qcmath/), a symbolic and numerical quantum chemistry toolkit built in [Mathematica](https://www.wolfram.com/mathematica/). qcmath is specifically designed to help newcomers explore and develop ideas without the complexity of full-fledged numerical implementations. For beginners in the field or those with less programming experience, we recommend starting with [qcmath](https://github.com/LCPQ/qcmath/), a symbolic and numerical quantum chemistry toolkit built in [Mathematica](https://www.wolfram.com/mathematica/). qcmath is specifically designed to help newcomers explore and develop ideas without the complexity of full-fledged numerical implementations.
QuAcK is under active and ongoing development, which means that bugs, inconsistencies, and incomplete features are to be expected. It is a tool made *by* experts *for* experts—users are expected to understand what they’re doing and to remain cautious when interpreting results. The code may allow questionable inputs or behavior *on purpose*, to encourage flexibility during prototyping—so always double-check your results and assumptions. > ⚠️ **Note:** QuAcK is under active and ongoing development, which means that bugs, inconsistencies, and incomplete features are to be expected. It is a tool made *by* experts *for* experts—users are expected to understand what they’re doing and to remain cautious when interpreting results. The code may allow questionable inputs or behavior *on purpose*, to encourage flexibility during prototyping—so always double-check your results and assumptions. In short: use QuAcK at your own risk—but also to your advantage, if you're ready to experiment and explore.
In short: use QuAcK at your own risk—but also to your advantage, if you're ready to experiment and explore. ---
## 🛠️ Installation
# Installation guide
The QuAcK software can be downloaded on GitHub as a Git repository The QuAcK software can be downloaded on GitHub as a Git repository
``` ```
git clone https://github.com/pfloos/QuAcK.git git clone https://github.com/pfloos/QuAcK.git
@ -41,7 +64,12 @@ pip install pyscf
PySCF is used for the computation of one- and two-electron integrals (mainly) which are dumped in files and read by QuAcK. PySCF is used for the computation of one- and two-electron integrals (mainly) which are dumped in files and read by QuAcK.
Therefore, it is very easy to use other software to compute the integrals or to add other types of integrals. Therefore, it is very easy to use other software to compute the integrals or to add other types of integrals.
# Quick start Then, go to the `src` directory and compile
```
cd src; make
```
## ⚡ Quick Start
``` ```
~ 💩 % cd $QUACK_ROOT ~ 💩 % cd $QUACK_ROOT
@ -145,6 +173,24 @@ QuAcK 💩 % python PyDuck.py -x water -b cc-pvdz
QuAcK runs calculations in the `QUACK_ROOT` directory which is quite unusual but it also use the `--working_dir` option to run calculations elsewhere. QuAcK runs calculations in the `QUACK_ROOT` directory which is quite unusual but it also use the `--working_dir` option to run calculations elsewhere.
---
## 📄 License
QuAcK is licensed under the [GNU General Public License v3.0](https://www.gnu.org/licenses/gpl-3.0.en.html).
---
## 📫 Contact
For questions or contributions, please open an issue or submit a pull request on the [GitHub repository](https://github.com/pfloos/QuAcK).
---
## 💰 Funding
<img src="https://lcpq.github.io/PTEROSOR/img/ERC.png" width="200" /> <img src="https://lcpq.github.io/PTEROSOR/img/ERC.png" width="200" />
QuAcK is supported by the [PTEROSOR](https://lcpq.github.io/PTEROSOR/) project that has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant agreement No. 863481). QuAcK is supported by the [PTEROSOR](https://lcpq.github.io/PTEROSOR/) project that has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant agreement No. 863481).
---

2
input/methods.default
View File

@ -13,7 +13,7 @@
# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3 # G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
F F F F F F F F F F F F
# G0W0 evGW qsGW ufG0W0 ufGW # G0W0 evGW qsGW ufG0W0 ufGW
T F F F F F F F F F
# G0T0pp evGTpp qsGTpp ufG0T0pp # G0T0pp evGTpp qsGTpp ufG0T0pp
F F F F F F F F
# G0T0eh evGTeh qsGTeh # G0T0eh evGTeh qsGTeh

26
src/GF/RG0F2.f90
View File

@ -1,4 +1,4 @@
subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regularize, & subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,doSRG, &
nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform a one-shot second-order Green function calculation ! Perform a one-shot second-order Green function calculation
@ -19,7 +19,7 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
logical,intent(in) :: triplet logical,intent(in) :: triplet
logical,intent(in) :: linearize logical,intent(in) :: linearize
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize logical,intent(in) :: doSRG
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nOrb integer,intent(in) :: nOrb
@ -52,7 +52,16 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
write(*,*)'*******************************' write(*,*)'*******************************'
write(*,*) write(*,*)
flow = 500d0 ! SRG regularization
flow = 500d0
if(doSRG) then
write(*,*) '*** SRG regularized G0F2 scheme ***'
write(*,*)
end if
! Memory allocation ! Memory allocation
@ -60,16 +69,18 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
! Frequency-dependent second-order contribution ! Frequency-dependent second-order contribution
if(regularize) then if(doSRG) then
call RGF2_SRG_self_energy_diag(flow,eta,nOrb,nC,nO,nV,nR,eHF,ERI,SigC,Z) call RGF2_SRG_self_energy_diag(flow,nOrb,nC,nO,nV,nR,eHF,ERI,Ec,SigC,Z)
else else
call RGF2_self_energy_diag(eta,nOrb,nC,nO,nV,nR,eHF,ERI,SigC,Z) call RGF2_self_energy_diag(eta,nOrb,nC,nO,nV,nR,eHF,ERI,Ec,SigC,Z)
end if end if
print*,Ec
eGFlin(:) = eHF(:) + Z(:)*SigC(:) eGFlin(:) = eHF(:) + Z(:)*SigC(:)
if(linearize) then if(linearize) then
@ -83,13 +94,12 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
write(*,*) ' *** Quasiparticle energies obtained by root search *** ' write(*,*) ' *** Quasiparticle energies obtained by root search *** '
write(*,*) write(*,*)
call RGF2_QP_graph(flow,regularize,eta,nOrb,nC,nO,nV,nR,eHF,ERI,eGFlin,eHF,eGF,Z) call RGF2_QP_graph(doSRG,eta,flow,nOrb,nC,nO,nV,nR,eHF,ERI,eGFlin,eHF,eGF,Z)
end if end if
! Print results ! Print results
call RMP2(.false.,regularize,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eGF,Ec)
call print_RG0F2(nOrb,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec) call print_RG0F2(nOrb,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec)
! Perform BSE@GF2 calculation ! Perform BSE@GF2 calculation

18
src/GF/RGF.f90
View File

@ -1,7 +1,7 @@
subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2, & subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2, &
renorm,maxSCF, & renorm,maxSCF, &
thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize, & thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize, &
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF, & eta,doSRG,nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF, &
S,X,T,V,Hc,ERI_AO,ERI_MO,CAP,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) S,X,T,V,Hc,ERI_AO,ERI_MO,CAP,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
! Green's function module ! Green's function module
@ -34,7 +34,7 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2,
logical,intent(in) :: triplet logical,intent(in) :: triplet
logical,intent(in) :: linearize logical,intent(in) :: linearize
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize logical,intent(in) :: doSRG
integer,intent(in) :: nNuc integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc) double precision,intent(in) :: ZNuc(nNuc)
@ -76,7 +76,7 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2,
call wall_time(start_GF) call wall_time(start_GF)
call RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet, & call RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet, &
linearize,eta,regularize,nBas,nOrb,nC,nO,nV,nR,nS, & linearize,eta,doSRG,nBas,nOrb,nC,nO,nV,nR,nS, &
ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
call wall_time(end_GF) call wall_time(end_GF)
@ -93,8 +93,8 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2,
if(doevGF2) then if(doevGF2) then
call wall_time(start_GF) call wall_time(start_GF)
call evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, & call evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, &
singlet,triplet,linearize,eta,regularize,nBas,nOrb,nC,nO,nV,nR,nS, & singlet,triplet,linearize,eta,doSRG,nBas,nOrb,nC,nO,nV,nR,nS, &
ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
call wall_time(end_GF) call wall_time(end_GF)
@ -111,9 +111,9 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2,
if(doqsGF2) then if(doqsGF2) then
call wall_time(start_GF) call wall_time(start_GF)
call qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, & call qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
dBSE,dTDA,singlet,triplet,eta,regularize,nNuc,ZNuc, & dBSE,dTDA,singlet,triplet,eta,doSRG,nNuc,ZNuc, &
rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, & rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, &
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
call wall_time(end_GF) call wall_time(end_GF)
@ -179,7 +179,7 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2,
call wall_time(start_GF) call wall_time(start_GF)
call cRG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet, & call cRG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet, &
linearize,eta,regularize,nBas,nOrb,nC,nO,nV,nR,nS, & linearize,eta,doSRG,nBas,nOrb,nC,nO,nV,nR,nS, &
ENuc,ERHF,ERI_MO,CAP,dipole_int_MO,eHF) ENuc,ERHF,ERI_MO,CAP,dipole_int_MO,eHF)
call wall_time(end_GF) call wall_time(end_GF)

13
src/GF/RGF2_QP_graph.f90
View File

@ -1,4 +1,4 @@
subroutine RGF2_QP_graph(flow,reg,eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eOld,eGF,Z) subroutine RGF2_QP_graph(doSRG,eta,flow,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eOld,eGF,Z)
! Compute the graphical solution of the GF2 QP equation ! Compute the graphical solution of the GF2 QP equation
@ -7,8 +7,9 @@ subroutine RGF2_QP_graph(flow,reg,eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eOld,eGF,Z
! Input variables ! Input variables
double precision,intent(in) :: eta,flow double precision,intent(in) :: eta
logical,intent(in) :: reg double precision,intent(in) :: flow
logical,intent(in) :: doSRG
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
@ -51,9 +52,9 @@ subroutine RGF2_QP_graph(flow,reg,eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eOld,eGF,Z
nIt = nIt + 1 nIt = nIt + 1
if(reg) then if(doSRG) then
SigC = RGF2_SRG_SigC(flow,p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI) SigC = RGF2_SRG_SigC(p,w,flow,nBas,nC,nO,nV,nR,eOld,ERI)
dSigC = RGF2_SRG_dSigC(flow,p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI) dSigC = RGF2_SRG_dSigC(p,w,flow,nBas,nC,nO,nV,nR,eOld,ERI)
else else
SigC = RGF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI) SigC = RGF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI)
dSigC = RGF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI) dSigC = RGF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI)

9
src/GF/RGF2_SRG_SigC.f90
View File

@ -1,4 +1,4 @@
double precision function RGF2_SRG_SigC(flow,p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI) double precision function RGF2_SRG_SigC(p,w,flow,nBas,nC,nO,nV,nR,eHF,ERI)
! Compute diagonal of the correlation part of the self-energy ! Compute diagonal of the correlation part of the self-energy
@ -8,9 +8,8 @@ double precision function RGF2_SRG_SigC(flow,p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
! Input variables ! Input variables
integer,intent(in) :: p integer,intent(in) :: p
double precision,intent(in) :: flow
double precision,intent(in) :: w double precision,intent(in) :: w
double precision,intent(in) :: eta double precision,intent(in) :: flow
integer,intent(in) :: nBas,nC,nO,nV,nR integer,intent(in) :: nBas,nC,nO,nV,nR
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
@ -31,7 +30,7 @@ double precision function RGF2_SRG_SigC(flow,p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
eps = w + eHF(a) - eHF(i) - eHF(j) eps = w + eHF(a) - eHF(i) - eHF(j)
kappa = 1d0 - exp(-2d0*eps**2*s) kappa = 1d0 - exp(-2d0*eps**2*s)
RGF2_SRG_SigC = RGF2_SRG_SigC + kappa*(2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*eps/(eps**2 + eta**2) RGF2_SRG_SigC = RGF2_SRG_SigC + kappa*(2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)/eps
end do end do
end do end do
@ -45,7 +44,7 @@ double precision function RGF2_SRG_SigC(flow,p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
eps = w + eHF(i) - eHF(a) - eHF(b) eps = w + eHF(i) - eHF(a) - eHF(b)
kappa = 1d0 - exp(-2d0*eps**2*s) kappa = 1d0 - exp(-2d0*eps**2*s)
RGF2_SRG_SigC = RGF2_SRG_SigC + kappa*(2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*eps/(eps**2 + eta**2) RGF2_SRG_SigC = RGF2_SRG_SigC + kappa*(2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)/eps
end do end do
end do end do

9
src/GF/RGF2_SRG_dSigC.f90
View File

@ -1,4 +1,4 @@
double precision function RGF2_SRG_dSigC(flow,p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI) double precision function RGF2_SRG_dSigC(p,w,flow,nBas,nC,nO,nV,nR,eHF,ERI)
! Compute diagonal of the correlation part of the self-energy ! Compute diagonal of the correlation part of the self-energy
@ -10,7 +10,6 @@ double precision function RGF2_SRG_dSigC(flow,p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
integer,intent(in) :: p integer,intent(in) :: p
double precision,intent(in) :: w double precision,intent(in) :: w
double precision,intent(in) :: flow double precision,intent(in) :: flow
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR integer,intent(in) :: nBas,nC,nO,nV,nR
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
@ -33,8 +32,7 @@ double precision function RGF2_SRG_dSigC(flow,p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
eps = w + eHF(a) - eHF(i) - eHF(j) eps = w + eHF(a) - eHF(i) - eHF(j)
kappa = 1d0 - exp(-2d0*eps**2*s) kappa = 1d0 - exp(-2d0*eps**2*s)
RGF2_SRG_dSigC = RGF2_SRG_dSigC - kappa*(2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)& RGF2_SRG_dSigC = RGF2_SRG_dSigC - kappa*(2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)/eps**2
*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do
end do end do
@ -48,8 +46,7 @@ double precision function RGF2_SRG_dSigC(flow,p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
eps = w + eHF(i) - eHF(a) - eHF(b) eps = w + eHF(i) - eHF(a) - eHF(b)
kappa = 1d0 - exp(-2d0*eps**2*s) kappa = 1d0 - exp(-2d0*eps**2*s)
RGF2_SRG_dSigC = RGF2_SRG_dSigC - kappa*(2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)& RGF2_SRG_dSigC = RGF2_SRG_dSigC - kappa*(2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)/eps**2
*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do
end do end do

91
src/GF/RGF2_SRG_self_energy.f90
View File

@ -1,4 +1,4 @@
subroutine RGF2_SRG_self_energy(flow, eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z) subroutine RGF2_SRG_self_energy(flow,nBas,nC,nO,nV,nR,e,ERI,Ec,SigC,Z)
! Compute GF2 self-energy and its renormalization factor ! Compute GF2 self-energy and its renormalization factor
@ -7,7 +7,6 @@ subroutine RGF2_SRG_self_energy(flow, eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
! Input variables ! Input variables
double precision,intent(in) :: eta
double precision,intent(in) :: flow double precision,intent(in) :: flow
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
@ -22,30 +21,28 @@ subroutine RGF2_SRG_self_energy(flow, eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
integer :: i,j,a,b integer :: i,j,a,b
integer :: p,q integer :: p,q
double precision :: eps_p,eps_q double precision :: eps_p,eps_q
double precision :: num double precision :: num,eps
double precision :: s double precision :: s
double precision :: kappa double precision :: kappa
! Output variables ! Output variables
double precision,intent(out) :: Ec
double precision,intent(out) :: SigC(nBas,nBas) double precision,intent(out) :: SigC(nBas,nBas)
double precision,intent(out) :: Z(nBas) double precision,intent(out) :: Z(nBas)
! Initialize
SigC(:,:) = 0d0
Z(:) = 0d0
!-----------------------------------------! !-----------------------------------------!
! Parameters for regularized calculations ! ! Parameters for regularized calculations !
!-----------------------------------------! !-----------------------------------------!
s = flow s = flow
!----------------------------------------------------! !-------------------------!
! Compute GF2 self-energy and renormalization factor ! ! Compute GF2 self-energy !
!----------------------------------------------------! !-------------------------!
SigC(:,:) = 0d0
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do q=nC+1,nBas-nR do q=nC+1,nBas-nR
@ -55,12 +52,10 @@ subroutine RGF2_SRG_self_energy(flow, eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
eps_p = e(p) + e(a) - e(i) - e(j) eps_p = e(p) + e(a) - e(i) - e(j)
eps_q = e(q) + e(a) - e(i) - e(j) eps_q = e(q) + e(a) - e(i) - e(j)
kappa = 1d0 - exp(-s*(eps_p**2 + eps_q**2 + 2*eta**2)) kappa = 1d0 - exp(-s*(eps_p**2 + eps_q**2))
num = kappa*(2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(q,a,i,j) num = kappa*(2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(q,a,i,j)
SigC(p,q) = SigC(p,q) + num*(eps_p + eps_q)& SigC(p,q) = SigC(p,q) + num*(eps_p + eps_q)/(eps_p**2 + eps_q**2)
/(eps_p**2 + eps_q**2 + 2*eta**2)
if(p == q) Z(p) = Z(p) - num*(eps_p**2 - eta**2)/(eps_p**2 + eta**2)**2
end do end do
end do end do
@ -76,12 +71,10 @@ subroutine RGF2_SRG_self_energy(flow, eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
eps_p = e(p) + e(i) - e(a) - e(b) eps_p = e(p) + e(i) - e(a) - e(b)
eps_q = e(q) + e(i) - e(a) - e(b) eps_q = e(q) + e(i) - e(a) - e(b)
kappa = 1d0 - exp(-s*(eps_p**2 + eps_q**2 + 2*eta**2)) kappa = 1d0 - exp(-s*(eps_p**2 + eps_q**2))
num = kappa*(2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(q,i,a,b) num = kappa*(2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(q,i,a,b)
SigC(p,q) = SigC(p,q) + num*(eps_p + eps_q)& SigC(p,q) = SigC(p,q) + num*(eps_p + eps_q)/(eps_p**2 + eps_q**2)
/(eps_p**2 + eps_q**2 + 2*eta**2)
if(p == q) Z(p) = Z(p) - num*(eps_p**2 - eta**2)/(eps_p**2 + eta**2)**2
end do end do
end do end do
@ -89,6 +82,66 @@ subroutine RGF2_SRG_self_energy(flow, eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
end do end do
end do end do
!------------------------------------!
! Compute GF2 renormalization factor !
!------------------------------------!
Z(:) = 0d0
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
eps_p = e(p) + e(a) - e(i) - e(j)
kappa = 1d0 - exp(-2d0*s*eps_p**2)
num = kappa*(2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
Z(p) = Z(p) - num/eps_p**2
end do
end do
end do
end do
do p=nC+1,nBas-nR
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps_p = e(p) + e(i) - e(a) - e(b)
kappa = 1d0 - exp(-2d0*s*eps_p**2)
num = kappa*(2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
Z(p) = Z(p) - num/eps_p**2
end do
end do
end do
end do
Z(:) = 1d0/(1d0 - Z(:)) Z(:) = 1d0/(1d0 - Z(:))
!----------------------------!
! Compute correlation energy !
!----------------------------!
Ec = 0d0
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps = e(i) + e(j) - e(a) - e(b)
kappa = 1d0 - exp(-2d0*s*eps**2)
num = kappa*(2d0*ERI(i,j,a,b) - ERI(i,j,b,a))*ERI(i,j,a,b)
Ec = Ec + num/eps
end do
end do
end do
end do
end subroutine end subroutine

36
src/GF/RGF2_SRG_self_energy_diag.f90
View File

@ -1,4 +1,4 @@
subroutine RGF2_SRG_self_energy_diag(flow,eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z) subroutine RGF2_SRG_self_energy_diag(flow,nBas,nC,nO,nV,nR,e,ERI,Ec,SigC,Z)
! Compute diagonal part of the GF2 self-energy and its renormalization factor ! Compute diagonal part of the GF2 self-energy and its renormalization factor
@ -7,7 +7,7 @@ subroutine RGF2_SRG_self_energy_diag(flow,eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
! Input variables ! Input variables
double precision,intent(in) :: eta,flow double precision,intent(in) :: flow
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
@ -28,6 +28,7 @@ subroutine RGF2_SRG_self_energy_diag(flow,eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
! Output variables ! Output variables
double precision,intent(out) :: Ec
double precision,intent(out) :: SigC(nBas) double precision,intent(out) :: SigC(nBas)
double precision,intent(out) :: Z(nBas) double precision,intent(out) :: Z(nBas)
@ -55,8 +56,8 @@ subroutine RGF2_SRG_self_energy_diag(flow,eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
kappa = 1d0 - exp(-2d0*eps**2*s) kappa = 1d0 - exp(-2d0*eps**2*s)
num = kappa*(2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j) num = kappa*(2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
SigC(p) = SigC(p) + num*eps/(eps**2 + eta**2) SigC(p) = SigC(p) + num/eps
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 Z(p) = Z(p) - num/eps**2
end do end do
end do end do
@ -72,8 +73,8 @@ subroutine RGF2_SRG_self_energy_diag(flow,eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
kappa = 1d0 - exp(-2d0*eps**2*s) kappa = 1d0 - exp(-2d0*eps**2*s)
num = kappa*(2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b) num = kappa*(2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
SigC(p) = SigC(p) + num*eps/(eps**2 + eta**2) SigC(p) = SigC(p) + num/eps
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 Z(p) = Z(p) - num/eps**2
end do end do
end do end do
@ -81,4 +82,27 @@ subroutine RGF2_SRG_self_energy_diag(flow,eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
end do end do
Z(:) = 1d0/(1d0 - Z(:)) Z(:) = 1d0/(1d0 - Z(:))
!----------------------------!
! Compute correlation energy !
!----------------------------!
Ec = 0d0
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps = e(i) + e(j) - e(a) - e(b)
kappa = 1d0 - exp(-2d0*s*eps**2)
num = kappa*(2d0*ERI(i,j,a,b) - ERI(i,j,b,a))*ERI(i,j,a,b)
Ec = Ec + num/eps
end do
end do
end do
end do
end subroutine end subroutine

22
src/GF/RGF2_self_energy.f90
View File

@ -1,4 +1,4 @@
subroutine RGF2_self_energy(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z) subroutine RGF2_self_energy(eta,nBas,nC,nO,nV,nR,e,ERI,Ec,SigC,Z)
! Compute GF2 self-energy and its renormalization factor ! Compute GF2 self-energy and its renormalization factor
@ -25,6 +25,7 @@ subroutine RGF2_self_energy(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
! Output variables ! Output variables
double precision,intent(out) :: Ec
double precision,intent(out) :: SigC(nBas,nBas) double precision,intent(out) :: SigC(nBas,nBas)
double precision,intent(out) :: Z(nBas) double precision,intent(out) :: Z(nBas)
@ -73,4 +74,23 @@ subroutine RGF2_self_energy(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
Z(:) = 1d0/(1d0 - Z(:)) Z(:) = 1d0/(1d0 - Z(:))
! Compute correlation energy
Ec = 0d0
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps = e(i) + e(j) - e(a) - e(b)
num = (2d0*ERI(i,j,a,b) - ERI(i,j,b,a))*ERI(i,j,a,b)
Ec = Ec + num/eps
end do
end do
end do
end do
end subroutine end subroutine

23
src/GF/RGF2_self_energy_diag.f90
View File

@ -1,4 +1,4 @@
subroutine RGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z) subroutine RGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,e,ERI,Ec,SigC,Z)
! Compute diagonal part of the GF2 self-energy and its renormalization factor ! Compute diagonal part of the GF2 self-energy and its renormalization factor
@ -25,6 +25,7 @@ subroutine RGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
! Output variables ! Output variables
double precision,intent(out) :: Ec
double precision,intent(out) :: SigC(nBas) double precision,intent(out) :: SigC(nBas)
double precision,intent(out) :: Z(nBas) double precision,intent(out) :: Z(nBas)
@ -66,6 +67,26 @@ subroutine RGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
end do end do
end do end do
end do end do
Z(:) = 1d0/(1d0 - Z(:)) Z(:) = 1d0/(1d0 - Z(:))
! Compute correlation energy
Ec = 0d0
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps = e(i) + e(j) - e(a) - e(b)
num = (2d0*ERI(i,j,a,b) - ERI(i,j,b,a))*ERI(i,j,a,b)
Ec = Ec + num/eps
end do
end do
end do
end do
end subroutine end subroutine

26
src/GF/evRGF2.f90
View File

@ -1,5 +1,5 @@
subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet,triplet, & subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet,triplet, &
linearize,eta,regularize,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) linearize,eta,doSRG,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform eigenvalue self-consistent second-order Green function calculation ! Perform eigenvalue self-consistent second-order Green function calculation
@ -22,7 +22,7 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
logical,intent(in) :: triplet logical,intent(in) :: triplet
logical,intent(in) :: linearize logical,intent(in) :: linearize
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize logical,intent(in) :: doSRG
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nOrb integer,intent(in) :: nOrb
@ -55,13 +55,23 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
! Hello world ! Hello world
write(*,*) write(*,*)
write(*,*)'********************************' write(*,*)'********************************'
write(*,*)'* Restricted evGF2 Calculation *' write(*,*)'* Restricted evGF2 Calculation *'
write(*,*)'********************************' write(*,*)'********************************'
write(*,*) write(*,*)
! SRG regularization
flow = 500d0
if(doSRG) then
write(*,*) '*** SRG regularized evGF2 scheme ***'
write(*,*)
end if
! Memory allocation ! Memory allocation
allocate(SigC(nOrb), Z(nOrb), eGF(nOrb), eOld(nOrb), error_diis(nOrb,max_diis), e_diis(nOrb,max_diis)) allocate(SigC(nOrb), Z(nOrb), eGF(nOrb), eOld(nOrb), error_diis(nOrb,max_diis), e_diis(nOrb,max_diis))
@ -76,7 +86,6 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
eGF(:) = eHF(:) eGF(:) = eHF(:)
eOld(:) = eHF(:) eOld(:) = eHF(:)
rcond = 0d0 rcond = 0d0
flow = 500d0
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Main SCF loop ! Main SCF loop
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -85,13 +94,13 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
! Frequency-dependent second-order contribution ! Frequency-dependent second-order contribution
if(regularize) then if(doSRG) then
call RGF2_SRG_self_energy_diag(flow,eta,nOrb,nC,nO,nV,nR,eGF,ERI,SigC,Z) call RGF2_SRG_self_energy_diag(flow,nOrb,nC,nO,nV,nR,eGF,ERI,Ec,SigC,Z)
else else
call RGF2_self_energy_diag(eta,nOrb,nC,nO,nV,nR,eGF,ERI,SigC,Z) call RGF2_self_energy_diag(eta,nOrb,nC,nO,nV,nR,eGF,ERI,Ec,SigC,Z)
end if end if
@ -104,7 +113,7 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
write(*,*) ' *** Quasiparticle energies obtained by root search *** ' write(*,*) ' *** Quasiparticle energies obtained by root search *** '
write(*,*) write(*,*)
call RGF2_QP_graph(flow,regularize,eta,nOrb,nC,nO,nV,nR,eHF,ERI,eOld,eOld,eGF,Z) call RGF2_QP_graph(doSRG,eta,flow,nOrb,nC,nO,nV,nR,eHF,ERI,eOld,eOld,eGF,Z)
end if end if
@ -112,7 +121,6 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
! Print results ! Print results
call RMP2(.false.,regularize,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eGF,Ec)
call print_evRGF2(nOrb,nO,nSCF,Conv,eHF,SigC,Z,eGF,ENuc,ERHF,Ec) call print_evRGF2(nOrb,nO,nSCF,Conv,eHF,SigC,Z,eGF,ENuc,ERHF,Ec)
! DIIS extrapolation ! DIIS extrapolation

6
src/GF/print_qsRGF2.f90
View File

@ -97,10 +97,10 @@ subroutine print_qsRGF2(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGF, c, &
write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
write(*,'(A32,1X,F16.10,A3)') ' qsGF2 energy: ',ENuc + EqsGF,' au' write(*,'(A32,1X,F16.10,A3)') ' qsGF2 energy: ',ENuc + EqsGF,' au'
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A35)') ' Dipole moment (Debye) ' write(*,'(A32)') ' Dipole moment (Debye)'
write(*,'(10X,4A10)') 'X','Y','Z','Tot.' write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
write(*,'(A50)') '-----------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,*) write(*,*)
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
@ -109,7 +109,7 @@ subroutine print_qsRGF2(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGF, c, &
call matout(nBas, nOrb, c) call matout(nBas, nOrb, c)
write(*,*) write(*,*)
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' qsGF2 MO energies' write(*,'(A32)') ' qsGF2 MO energies '
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call matout(nOrb, 1, eGF) call matout(nOrb, 1, eGF)
write(*,*) write(*,*)

168
src/GF/qsRGF2.f90
View File

@ -1,5 +1,5 @@
subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, & subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
dBSE,dTDA,singlet,triplet,eta,regularize,nNuc,ZNuc, & dBSE,dTDA,singlet,triplet,eta,doSRG,nNuc,ZNuc, &
rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, & rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, &
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
@ -23,7 +23,7 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
logical,intent(in) :: singlet logical,intent(in) :: singlet
logical,intent(in) :: triplet logical,intent(in) :: triplet
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize logical,intent(in) :: doSRG
integer,intent(in) :: nNuc integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc) double precision,intent(in) :: ZNuc(nNuc)
@ -64,12 +64,11 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
double precision :: Ec double precision :: Ec
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
double precision,allocatable :: error_diis(:,:) double precision,allocatable :: err_diis(:,:)
double precision,allocatable :: F_diis(:,:) double precision,allocatable :: F_diis(:,:)
double precision,allocatable :: c(:,:) double precision,allocatable :: c(:,:)
double precision,allocatable :: cp(:,:) double precision,allocatable :: cp(:,:)
double precision,allocatable :: eGF(:) double precision,allocatable :: eGF(:)
double precision,allocatable :: eOld(:)
double precision,allocatable :: P(:,:) double precision,allocatable :: P(:,:)
double precision,allocatable :: F(:,:) double precision,allocatable :: F(:,:)
double precision,allocatable :: Fp(:,:) double precision,allocatable :: Fp(:,:)
@ -78,7 +77,7 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
double precision,allocatable :: SigC(:,:) double precision,allocatable :: SigC(:,:)
double precision,allocatable :: SigCp(:,:) double precision,allocatable :: SigCp(:,:)
double precision,allocatable :: Z(:) double precision,allocatable :: Z(:)
double precision,allocatable :: error(:,:) double precision,allocatable :: err(:,:)
! Hello world ! Hello world
@ -89,6 +88,17 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
write(*,*)'********************************' write(*,*)'********************************'
write(*,*) write(*,*)
! SRG regularization
flow = 500d0
if(doSRG) then
write(*,*) '*** SRG regularized qsGF2 scheme ***'
write(*,*)
end if
! Warning ! Warning
write(*,*) '!! ERIs in MO basis will be overwritten in qsGF2 !!' write(*,*) '!! ERIs in MO basis will be overwritten in qsGF2 !!'
@ -108,7 +118,6 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
! Memory allocation ! Memory allocation
allocate(eGF(nOrb)) allocate(eGF(nOrb))
allocate(eOld(nOrb))
allocate(c(nBas,nOrb)) allocate(c(nBas,nOrb))
@ -119,36 +128,34 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
allocate(F(nBas,nBas)) allocate(F(nBas,nBas))
allocate(J(nBas,nBas)) allocate(J(nBas,nBas))
allocate(K(nBas,nBas)) allocate(K(nBas,nBas))
allocate(error(nBas,nBas)) allocate(err(nBas,nBas))
allocate(Z(nOrb)) allocate(Z(nOrb))
allocate(SigC(nOrb,nOrb)) allocate(SigC(nOrb,nOrb))
allocate(SigCp(nBas,nBas)) allocate(SigCp(nBas,nBas))
allocate(error_diis(nBas_Sq,max_diis)) allocate(err_diis(nBas_Sq,max_diis))
allocate(F_diis(nBas_Sq,max_diis)) allocate(F_diis(nBas_Sq,max_diis))
! Initialization ! Initialization
nSCF = -1 nSCF = -1
n_diis = 0 n_diis = 0
ispin = 1 ispin = 1
Conv = 1d0 Conv = 1d0
P(:,:) = PHF(:,:) P(:,:) = PHF(:,:)
eOld(:) = eHF(:) eGF(:) = eHF(:)
eGF(:) = eHF(:) c(:,:) = cHF(:,:)
c(:,:) = cHF(:,:) F_diis(:,:) = 0d0
F_diis(:,:) = 0d0 err_diis(:,:) = 0d0
error_diis(:,:) = 0d0 rcond = 0d0
rcond = 0d0
flow = 500d0
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Main loop ! Main loop
!------------------------------------------------------------------------ !------------------------------------------------------------------------
do while(Conv > thresh .and. nSCF <= maxSCF) do while(Conv > thresh .and. nSCF < maxSCF)
! Increment ! Increment
@ -156,115 +163,104 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
! Buid Hartree matrix ! Buid Hartree matrix
call Hartree_matrix_AO_basis(nBas, P, ERI_AO, J) call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
! Compute exchange part of the self-energy ! Compute exchange part of the self-energy
call exchange_matrix_AO_basis(nBas, P, ERI_AO, K) call exchange_matrix_AO_basis(nBas,P,ERI_AO,K)
! AO to MO transformation of two-electron integrals ! AO to MO transformation of two-electron integrals
call AOtoMO_ERI_RHF(nBas, nOrb, c, ERI_AO, ERI_MO) call AOtoMO_ERI_RHF(nBas,nOrb,c,ERI_AO,ERI_MO)
! Compute self-energy and renormalization factor ! Compute self-energy and renormalization factor
if(regularize) then if(doSRG) then
call RGF2_SRG_self_energy(flow,eta, nOrb, nC, nO, nV, nR, eGF, ERI_MO, SigC, Z) call RGF2_SRG_self_energy(flow,nOrb,nC,nO,nV,nR,eGF,ERI_MO,Ec,SigC,Z)
else else
call RGF2_self_energy(eta, nOrb, nC, nO, nV, nR, eGF, ERI_MO, SigC, Z) call RGF2_self_energy(eta,nOrb,nC,nO,nV,nR,eGF,ERI_MO,Ec,SigC,Z)
end if end if
print*,Ec
! Make correlation self-energy Hermitian and transform it back to AO basis ! Make correlation self-energy Hermitian and transform it back to AO basis
SigC = 0.5d0*(SigC + transpose(SigC)) SigC = 0.5d0*(SigC + transpose(SigC))
call MOtoAO(nBas, nOrb, S, c, SigC, SigCp) call MOtoAO(nBas,nOrb,S,c,SigC,SigCp)
! Solve the quasi-particle equation ! Solve the quasi-particle equation
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:) F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
if(nBas .ne. nOrb) then if(nBas .ne. nOrb) then
call AOtoMO(nBas, nOrb, c(1,1), F(1,1), Fp(1,1)) call AOtoMO(nBas,nOrb,c,F,Fp)
call MOtoAO(nBas, nOrb, S(1,1), c(1,1), Fp(1,1), F(1,1)) call MOtoAO(nBas,nOrb,S,c,Fp,F)
endif endif
! Compute commutator and convergence criteria ! Compute commutator and convergence criteria
error = matmul(F, matmul(P, S)) - matmul(matmul(S, P), F) err = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
! DIIS extrapolation Conv = maxval(abs(err))
n_diis = min(n_diis+1, max_diis)
if(abs(rcond) > 1d-7) then
call DIIS_extrapolation(rcond,nBas_Sq,nBas_Sq,n_diis,error_diis,F_diis,error,F)
else
n_diis = 0
end if
! Diagonalize Hamiltonian in AO basis
if(nBas .eq. nOrb) then
Fp = matmul(transpose(X), matmul(F, X))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nOrb, cp, eGF)
c = matmul(X, cp)
else
Fp = matmul(transpose(c), matmul(F, c))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nOrb, cp, eGF)
c = matmul(c, cp)
endif
! Compute new density matrix in the AO basis
P(:,:) = 2d0*matmul(c(:,1:nO), transpose(c(:,1:nO)))
! Save quasiparticles energy for next cycle
Conv = maxval(abs(eGF - eOld))
eOld(:) = eGF(:)
!------------------------------------------------------------------------
! Compute total energy
!------------------------------------------------------------------------
! Kinetic energy ! Kinetic energy
ET = trace_matrix(nBas, matmul(P, T)) ET = trace_matrix(nBas,matmul(P,T))
! Potential energy ! Potential energy
EV = trace_matrix(nBas, matmul(P, V)) EV = trace_matrix(nBas,matmul(P,V))
! Hartree energy ! Hartree energy
EJ = 0.5d0*trace_matrix(nBas, matmul(P, J)) EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
! Exchange energy ! Exchange energy
Ex = 0.25d0*trace_matrix(nBas, matmul(P, K)) Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
! Correlation energy
call RMP2(.false., regularize, nOrb, nC, nO, nV, nR, ERI_MO, ENuc, EqsGF2, eGF, Ec)
! Total energy ! Total energy
EqsGF2 = ET + EV + EJ + Ex + Ec EqsGF2 = ET + EV + EJ + Ex + Ec
! DIIS extrapolation
if(max_diis > 1) then
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBas_Sq,nBas_Sq,n_diis,err_diis,F_diis,err,F)
end if
! Diagonalize Hamiltonian in AO basis
if(nBas == nOrb) then
Fp = matmul(transpose(X),matmul(F,X))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nOrb,cp,eGF)
c = matmul(X,cp)
else
Fp = matmul(transpose(c),matmul(F,c))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nOrb,cp,eGF)
c = matmul(c,cp)
endif
call AOtoMO(nBas,nOrb,c,SigCp,SigC)
! Compute new density matrix in the AO basis
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
!------------------------------------------------------------------------
! Print results ! Print results
!------------------------------------------------------------------------
call dipole_moment(nBas, P, nNuc, ZNuc, rNuc, dipole_int_AO, dipole) call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
call print_qsRGF2(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGF, & call print_qsRGF2(nBas,nOrb,nO,nSCF,Conv,thresh,eHF,eGF,&
c, SigC, Z, ENuc, ET, EV, EJ, Ex, Ec, EqsGF2, dipole) c,SigC,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
end do end do
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -281,21 +277,21 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*) write(*,*)
deallocate(c, cp, P, F, Fp, J, K, SigC, SigCp, Z, error, error_diis, F_diis) deallocate(c,cp,P,F,Fp,J,K,SigC,SigCp,Z,err,err_diis,F_diis)
stop stop
end if end if
! Deallocate memory ! Deallocate memory
deallocate(c, cp, P, F, Fp, J, K, SigC, SigCp, Z, error, error_diis, F_diis) deallocate(c,cp,P,F,Fp,J,K,SigC,SigCp,Z,err,err_diis,F_diis)
! Perform phBSE@GF2 calculation ! Perform phBSE@GF2 calculation
if(dophBSE) then if(dophBSE) then
call RGF2_phBSE(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, nC, nO, & call RGF2_phBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,&
nV, nR, nS, ERI_MO, dipole_int_MO, eGF, EcBSE) nV,nR,nS,ERI_MO,dipole_int_MO,eGF,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -313,8 +309,8 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
if(doppBSE) then if(doppBSE) then
call RGF2_ppBSE(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, & call RGF2_ppBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,&
nC, nO, nV, nR, ERI_MO, dipole_int_MO, eGF, EcBSE) nC,nO,nV,nR,ERI_MO,dipole_int_MO,eGF,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

14
src/GW/RGW_SRG_self_energy.f90
View File

@ -117,12 +117,14 @@ subroutine RGW_SRG_self_energy(flow,nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,
! Virtual part of the renormlization factor ! Virtual part of the renormlization factor
do p=nC+1,nOrb-nR do p=nC+1,nOrb-nR
do a=nO+1,nOrb-nR do a=nO+1,nOrb-nR
do m=1,nS do m=1,nS
Dpam = e(p) - e(a) - Om(m)
Z(p) = Z(p) - 2d0*rho(p,a,m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam**2 Dpam = e(p) - e(a) - Om(m)
end do Z(p) = Z(p) - 2d0*rho(p,a,m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam**2
end do
end do
end do
end do end do
Z(:) = 1d0/(1d0 - Z(:)) Z(:) = 1d0/(1d0 - Z(:))

2
src/GW/evRGW.f90
View File

@ -85,7 +85,7 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
! SRG regularization ! SRG regularization
flow = 100d0 flow = 500d0
if(doSRG) then if(doSRG) then

12
src/GW/qsRGW.f90
View File

@ -175,7 +175,7 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
c(:,:) = cHF(:,:) c(:,:) = cHF(:,:)
F_diis(:,:) = 0d0 F_diis(:,:) = 0d0
err_diis(:,:) = 0d0 err_diis(:,:) = 0d0
rcond = 0d0 rcond = 0d0
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Main loop ! Main loop
@ -211,9 +211,13 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI_MO,XpY,rho) call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI_MO,XpY,rho)
if(doSRG) then if(doSRG) then
call RGW_SRG_self_energy(flow,nBas,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z) call RGW_SRG_self_energy(flow,nBas,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
else else
call RGW_self_energy(eta,nBas,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z) call RGW_self_energy(eta,nBas,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
end if end if
! Make correlation self-energy Hermitian and transform it back to AO basis ! Make correlation self-energy Hermitian and transform it back to AO basis
@ -226,8 +230,8 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:) F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
if(nBas .ne. nOrb) then if(nBas .ne. nOrb) then
call AOtoMO(nBas,nOrb,c(1,1),F(1,1),Fp(1,1)) call AOtoMO(nBas,nOrb,c,F,Fp)
call MOtoAO(nBas,nOrb,S(1,1),c(1,1),Fp(1,1),F(1,1)) call MOtoAO(nBas,nOrb,S,c,Fp,F)
endif endif
! Compute commutator and convergence criteria ! Compute commutator and convergence criteria
@ -267,7 +271,7 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
! Diagonalize Hamiltonian in AO basis ! Diagonalize Hamiltonian in AO basis
if(nBas .eq. nOrb) then if(nBas == nOrb) then
Fp = matmul(transpose(X),matmul(F,X)) Fp = matmul(transpose(X),matmul(F,X))
cp(:,:) = Fp(:,:) cp(:,:) = Fp(:,:)
call diagonalize_matrix(nOrb,cp,eGW) call diagonalize_matrix(nOrb,cp,eGW)