mirror of
https://github.com/pfloos/quack
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Merge branch 'master' of github.com:pfloos/QuAcK
This commit is contained in:
lburth
commit
1edf6b5715
60
README.md
60
README.md
@ -1,8 +1,19 @@
|
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# QuAcK: an open-source software for emerging quantum electronic structure methods
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# 🦆 QuAcK: an open-source software for emerging quantum electronic structure methods
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---
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<img src="logo/logo_quack.png" width="250">
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**Contributors:**
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---
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## 👥 Contributors
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- [Pierre-Francois Loos](https://pfloos.github.io/WEB_LOOS)
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- [Anthony Scemama](https://scemama.github.io)
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- [Enzo Monino](https://enzomonino.github.io)
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@ -11,7 +22,18 @@
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- [Mauricio Rodriguez-Mayorga](https://scholar.google.com/citations?user=OLGOgQgAAAAJ&hl=es)
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- [Loris Burth](https://github.com/lburth)
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# What is it?
|
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---
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## 🚀 Features
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- **Rapid Prototyping:** Ideal for testing and developing new quantum chemistry methods.
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- **Modular Design:** Easily integrate with other tools and libraries.
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- **Educational Tool:** Serves as an excellent entry point for researchers familiar with electronic structure theory.
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- **Integration with PySCF:** Utilizes [PySCF](https://github.com/pyscf/pyscf) for computing one- and two-electron integrals.
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---
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## What is it?
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**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/).
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@ -19,11 +41,12 @@ Thanks to its compact and transparent codebase, QuAcK is particularly well-suite
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|
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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.
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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.
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> ⚠️ **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.
|
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|
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In short: use QuAcK at your own risk—but also to your advantage, if you're ready to experiment and explore.
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---
|
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## 🛠️ Installation
|
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|
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# Installation guide
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The QuAcK software can be downloaded on GitHub as a Git repository
|
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```
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git clone https://github.com/pfloos/QuAcK.git
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@ -41,7 +64,12 @@ pip install pyscf
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PySCF is used for the computation of one- and two-electron integrals (mainly) which are dumped in files and read by QuAcK.
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Therefore, it is very easy to use other software to compute the integrals or to add other types of integrals.
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# Quick start
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Then, go to the `src` directory and compile
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```
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cd src; make
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```
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## ⚡ Quick Start
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|
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```
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~ 💩 % cd $QUACK_ROOT
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@ -145,6 +173,24 @@ QuAcK 💩 % python PyDuck.py -x water -b cc-pvdz
|
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|
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QuAcK runs calculations in the `QUACK_ROOT` directory which is quite unusual but it also use the `--working_dir` option to run calculations elsewhere.
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---
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## 📄 License
|
||||
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QuAcK is licensed under the [GNU General Public License v3.0](https://www.gnu.org/licenses/gpl-3.0.en.html).
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|
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---
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## 📫 Contact
|
||||
|
||||
For questions or contributions, please open an issue or submit a pull request on the [GitHub repository](https://github.com/pfloos/QuAcK).
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---
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||||
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## 💰 Funding
|
||||
|
||||
<img src="https://lcpq.github.io/PTEROSOR/img/ERC.png" width="200" />
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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).
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|
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---
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@ -13,7 +13,7 @@
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# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
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F F F F F F
|
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# G0W0 evGW qsGW ufG0W0 ufGW
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||||
T F F F F
|
||||
F F F F F
|
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# G0T0pp evGTpp qsGTpp ufG0T0pp
|
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F F F F
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# G0T0eh evGTeh qsGTeh
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|
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@ -1,4 +1,4 @@
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subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regularize, &
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subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,doSRG, &
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nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
|
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|
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! Perform a one-shot second-order Green function calculation
|
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@ -19,7 +19,7 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
|
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logical,intent(in) :: triplet
|
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logical,intent(in) :: linearize
|
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double precision,intent(in) :: eta
|
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logical,intent(in) :: regularize
|
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logical,intent(in) :: doSRG
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|
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integer,intent(in) :: nBas
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integer,intent(in) :: nOrb
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@ -52,24 +52,35 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
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write(*,*)'*******************************'
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write(*,*)
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! SRG regularization
|
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flow = 500d0
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|
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if(doSRG) then
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write(*,*) '*** SRG regularized G0F2 scheme ***'
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write(*,*)
|
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|
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end if
|
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|
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! Memory allocation
|
||||
|
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allocate(SigC(nOrb), Z(nOrb), eGFlin(nOrb), eGF(nOrb))
|
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|
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! Frequency-dependent second-order contribution
|
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|
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if(regularize) then
|
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if(doSRG) then
|
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|
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call RGF2_SRG_self_energy_diag(flow,eta,nOrb,nC,nO,nV,nR,eHF,ERI,SigC,Z)
|
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call RGF2_SRG_self_energy_diag(flow,nOrb,nC,nO,nV,nR,eHF,ERI,Ec,SigC,Z)
|
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|
||||
else
|
||||
|
||||
call RGF2_self_energy_diag(eta,nOrb,nC,nO,nV,nR,eHF,ERI,SigC,Z)
|
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call RGF2_self_energy_diag(eta,nOrb,nC,nO,nV,nR,eHF,ERI,Ec,SigC,Z)
|
||||
|
||||
end if
|
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|
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print*,Ec
|
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|
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eGFlin(:) = eHF(:) + Z(:)*SigC(:)
|
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|
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if(linearize) then
|
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@ -83,13 +94,12 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
|
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write(*,*) ' *** Quasiparticle energies obtained by root search *** '
|
||||
write(*,*)
|
||||
|
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call RGF2_QP_graph(flow,regularize,eta,nOrb,nC,nO,nV,nR,eHF,ERI,eGFlin,eHF,eGF,Z)
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call RGF2_QP_graph(doSRG,eta,flow,nOrb,nC,nO,nV,nR,eHF,ERI,eGFlin,eHF,eGF,Z)
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end if
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|
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! Print results
|
||||
|
||||
call RMP2(.false.,regularize,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eGF,Ec)
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call print_RG0F2(nOrb,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec)
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|
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! Perform BSE@GF2 calculation
|
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|
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@ -1,7 +1,7 @@
|
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subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2, &
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renorm,maxSCF, &
|
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thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize, &
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eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF, &
|
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eta,doSRG,nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF, &
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S,X,T,V,Hc,ERI_AO,ERI_MO,CAP,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
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! Green's function module
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@ -34,7 +34,7 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2,
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logical,intent(in) :: triplet
|
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logical,intent(in) :: linearize
|
||||
double precision,intent(in) :: eta
|
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logical,intent(in) :: regularize
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logical,intent(in) :: doSRG
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integer,intent(in) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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@ -76,7 +76,7 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2,
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call wall_time(start_GF)
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call RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet, &
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linearize,eta,regularize,nBas,nOrb,nC,nO,nV,nR,nS, &
|
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linearize,eta,doSRG,nBas,nOrb,nC,nO,nV,nR,nS, &
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ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
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call wall_time(end_GF)
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@ -94,7 +94,7 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2,
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call wall_time(start_GF)
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call evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, &
|
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singlet,triplet,linearize,eta,regularize,nBas,nOrb,nC,nO,nV,nR,nS, &
|
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singlet,triplet,linearize,eta,doSRG,nBas,nOrb,nC,nO,nV,nR,nS, &
|
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ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
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call wall_time(end_GF)
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@ -112,7 +112,7 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2,
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call wall_time(start_GF)
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call qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
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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, &
|
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ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
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call wall_time(end_GF)
|
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@ -179,7 +179,7 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2,
|
||||
|
||||
call wall_time(start_GF)
|
||||
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)
|
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call wall_time(end_GF)
|
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||||
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@ -1,4 +1,4 @@
|
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subroutine RGF2_QP_graph(flow,reg,eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eOld,eGF,Z)
|
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subroutine RGF2_QP_graph(doSRG,eta,flow,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eOld,eGF,Z)
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|
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! 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
|
||||
|
||||
double precision,intent(in) :: eta,flow
|
||||
logical,intent(in) :: reg
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: flow
|
||||
logical,intent(in) :: doSRG
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
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
|
||||
|
||||
if(reg) then
|
||||
SigC = RGF2_SRG_SigC(flow,p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI)
|
||||
dSigC = RGF2_SRG_dSigC(flow,p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI)
|
||||
if(doSRG) then
|
||||
SigC = RGF2_SRG_SigC(p,w,flow,nBas,nC,nO,nV,nR,eOld,ERI)
|
||||
dSigC = RGF2_SRG_dSigC(p,w,flow,nBas,nC,nO,nV,nR,eOld,ERI)
|
||||
else
|
||||
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)
|
||||
|
||||
@ -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
|
||||
|
||||
@ -8,9 +8,8 @@ double precision function RGF2_SRG_SigC(flow,p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: p
|
||||
double precision,intent(in) :: flow
|
||||
double precision,intent(in) :: w
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: flow
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR
|
||||
double precision,intent(in) :: eHF(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)
|
||||
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
|
||||
@ -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)
|
||||
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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
double precision,intent(in) :: w
|
||||
double precision,intent(in) :: flow
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR
|
||||
double precision,intent(in) :: eHF(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)
|
||||
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)&
|
||||
*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
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
|
||||
|
||||
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)
|
||||
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)&
|
||||
*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
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
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
@ -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
|
||||
|
||||
@ -7,7 +7,6 @@ subroutine RGF2_SRG_self_energy(flow, eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: flow
|
||||
integer,intent(in) :: nBas
|
||||
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 :: p,q
|
||||
double precision :: eps_p,eps_q
|
||||
double precision :: num
|
||||
double precision :: num,eps
|
||||
|
||||
double precision :: s
|
||||
double precision :: kappa
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ec
|
||||
double precision,intent(out) :: SigC(nBas,nBas)
|
||||
double precision,intent(out) :: Z(nBas)
|
||||
|
||||
! Initialize
|
||||
|
||||
SigC(:,:) = 0d0
|
||||
Z(:) = 0d0
|
||||
|
||||
!-----------------------------------------!
|
||||
! Parameters for regularized calculations !
|
||||
!-----------------------------------------!
|
||||
|
||||
s = flow
|
||||
|
||||
!----------------------------------------------------!
|
||||
! Compute GF2 self-energy and renormalization factor !
|
||||
!----------------------------------------------------!
|
||||
!-------------------------!
|
||||
! Compute GF2 self-energy !
|
||||
!-------------------------!
|
||||
|
||||
SigC(:,:) = 0d0
|
||||
|
||||
do p=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_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)
|
||||
|
||||
SigC(p,q) = SigC(p,q) + num*(eps_p + eps_q)&
|
||||
/(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
|
||||
SigC(p,q) = SigC(p,q) + num*(eps_p + eps_q)/(eps_p**2 + eps_q**2)
|
||||
|
||||
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_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)
|
||||
|
||||
SigC(p,q) = SigC(p,q) + num*(eps_p + eps_q)&
|
||||
/(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
|
||||
SigC(p,q) = SigC(p,q) + num*(eps_p + eps_q)/(eps_p**2 + eps_q**2)
|
||||
|
||||
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
|
||||
|
||||
!------------------------------------!
|
||||
! 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(:))
|
||||
|
||||
!----------------------------!
|
||||
! 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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -7,7 +7,7 @@ subroutine RGF2_SRG_self_energy_diag(flow,eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta,flow
|
||||
double precision,intent(in) :: flow
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
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
|
||||
|
||||
double precision,intent(out) :: Ec
|
||||
double precision,intent(out) :: SigC(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)
|
||||
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)
|
||||
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
SigC(p) = SigC(p) + num/eps
|
||||
Z(p) = Z(p) - num/eps**2
|
||||
|
||||
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)
|
||||
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)
|
||||
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
SigC(p) = SigC(p) + num/eps
|
||||
Z(p) = Z(p) - num/eps**2
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -25,6 +25,7 @@ subroutine RGF2_self_energy(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ec
|
||||
double precision,intent(out) :: SigC(nBas,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(:))
|
||||
|
||||
! 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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -25,6 +25,7 @@ subroutine RGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ec
|
||||
double precision,intent(out) :: SigC(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
|
||||
|
||||
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
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
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
|
||||
|
||||
@ -22,7 +22,7 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
|
||||
logical,intent(in) :: triplet
|
||||
logical,intent(in) :: linearize
|
||||
double precision,intent(in) :: eta
|
||||
logical,intent(in) :: regularize
|
||||
logical,intent(in) :: doSRG
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nOrb
|
||||
@ -55,13 +55,23 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
|
||||
|
||||
! Hello world
|
||||
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'********************************'
|
||||
write(*,*)'* Restricted evGF2 Calculation *'
|
||||
write(*,*)'********************************'
|
||||
write(*,*)
|
||||
|
||||
! SRG regularization
|
||||
|
||||
flow = 500d0
|
||||
|
||||
if(doSRG) then
|
||||
|
||||
write(*,*) '*** SRG regularized evGF2 scheme ***'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
! Memory allocation
|
||||
|
||||
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(:)
|
||||
eOld(:) = eHF(:)
|
||||
rcond = 0d0
|
||||
flow = 500d0
|
||||
!------------------------------------------------------------------------
|
||||
! 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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
@ -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(*,*)
|
||||
|
||||
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
|
||||
|
||||
@ -112,7 +121,6 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
|
||||
|
||||
! 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)
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
@ -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)') ' qsGF2 energy: ',ENuc + EqsGF,' au'
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A35)') ' Dipole moment (Debye) '
|
||||
write(*,'(A32)') ' Dipole moment (Debye)'
|
||||
write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
|
||||
write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
|
||||
write(*,'(A50)') '-----------------------------------------'
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
@ -109,7 +109,7 @@ subroutine print_qsRGF2(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGF, c, &
|
||||
call matout(nBas, nOrb, c)
|
||||
write(*,*)
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A32)') ' qsGF2 MO energies'
|
||||
write(*,'(A32)') ' qsGF2 MO energies '
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
call matout(nOrb, 1, eGF)
|
||||
write(*,*)
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
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, &
|
||||
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) :: triplet
|
||||
double precision,intent(in) :: eta
|
||||
logical,intent(in) :: regularize
|
||||
logical,intent(in) :: doSRG
|
||||
|
||||
integer,intent(in) :: 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 :: EcBSE(nspin)
|
||||
|
||||
double precision,allocatable :: error_diis(:,:)
|
||||
double precision,allocatable :: err_diis(:,:)
|
||||
double precision,allocatable :: F_diis(:,:)
|
||||
double precision,allocatable :: c(:,:)
|
||||
double precision,allocatable :: cp(:,:)
|
||||
double precision,allocatable :: eGF(:)
|
||||
double precision,allocatable :: eOld(:)
|
||||
double precision,allocatable :: P(:,:)
|
||||
double precision,allocatable :: F(:,:)
|
||||
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 :: SigCp(:,:)
|
||||
double precision,allocatable :: Z(:)
|
||||
double precision,allocatable :: error(:,:)
|
||||
double precision,allocatable :: err(:,:)
|
||||
|
||||
! Hello world
|
||||
|
||||
@ -89,6 +88,17 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
|
||||
write(*,*)'********************************'
|
||||
write(*,*)
|
||||
|
||||
! SRG regularization
|
||||
|
||||
flow = 500d0
|
||||
|
||||
if(doSRG) then
|
||||
|
||||
write(*,*) '*** SRG regularized qsGF2 scheme ***'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
! Warning
|
||||
|
||||
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
|
||||
|
||||
allocate(eGF(nOrb))
|
||||
allocate(eOld(nOrb))
|
||||
|
||||
allocate(c(nBas,nOrb))
|
||||
|
||||
@ -119,14 +128,14 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
|
||||
allocate(F(nBas,nBas))
|
||||
allocate(J(nBas,nBas))
|
||||
allocate(K(nBas,nBas))
|
||||
allocate(error(nBas,nBas))
|
||||
allocate(err(nBas,nBas))
|
||||
|
||||
allocate(Z(nOrb))
|
||||
allocate(SigC(nOrb,nOrb))
|
||||
|
||||
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))
|
||||
|
||||
! Initialization
|
||||
@ -136,19 +145,17 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
|
||||
ispin = 1
|
||||
Conv = 1d0
|
||||
P(:,:) = PHF(:,:)
|
||||
eOld(:) = eHF(:)
|
||||
eGF(:) = eHF(:)
|
||||
c(:,:) = cHF(:,:)
|
||||
F_diis(:,:) = 0d0
|
||||
error_diis(:,:) = 0d0
|
||||
err_diis(:,:) = 0d0
|
||||
rcond = 0d0
|
||||
flow = 500d0
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Main loop
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do while(Conv > thresh .and. nSCF <= maxSCF)
|
||||
do while(Conv > thresh .and. nSCF < maxSCF)
|
||||
|
||||
! Increment
|
||||
|
||||
@ -156,115 +163,104 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
|
||||
|
||||
! 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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
print*,Ec
|
||||
|
||||
! Make correlation self-energy Hermitian and transform it back to AO basis
|
||||
|
||||
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
|
||||
|
||||
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
|
||||
if(nBas .ne. nOrb) then
|
||||
call AOtoMO(nBas, nOrb, c(1,1), F(1,1), Fp(1,1))
|
||||
call MOtoAO(nBas, nOrb, S(1,1), c(1,1), Fp(1,1), F(1,1))
|
||||
call AOtoMO(nBas,nOrb,c,F,Fp)
|
||||
call MOtoAO(nBas,nOrb,S,c,Fp,F)
|
||||
endif
|
||||
|
||||
! 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
|
||||
|
||||
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
|
||||
!------------------------------------------------------------------------
|
||||
Conv = maxval(abs(err))
|
||||
|
||||
! Kinetic energy
|
||||
|
||||
ET = trace_matrix(nBas, matmul(P, T))
|
||||
ET = trace_matrix(nBas,matmul(P,T))
|
||||
|
||||
! Potential energy
|
||||
|
||||
EV = trace_matrix(nBas, matmul(P, V))
|
||||
EV = trace_matrix(nBas,matmul(P,V))
|
||||
|
||||
! Hartree energy
|
||||
|
||||
EJ = 0.5d0*trace_matrix(nBas, matmul(P, J))
|
||||
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
|
||||
|
||||
! Exchange energy
|
||||
|
||||
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)
|
||||
Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
|
||||
|
||||
! Total energy
|
||||
|
||||
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
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call dipole_moment(nBas, P, nNuc, ZNuc, rNuc, dipole_int_AO, dipole)
|
||||
call print_qsRGF2(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGF, &
|
||||
c, SigC, Z, ENuc, ET, EV, EJ, Ex, Ec, EqsGF2, dipole)
|
||||
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
|
||||
call print_qsRGF2(nBas,nOrb,nO,nSCF,Conv,thresh,eHF,eGF,&
|
||||
c,SigC,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
|
||||
|
||||
end do
|
||||
!------------------------------------------------------------------------
|
||||
@ -281,21 +277,21 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
|
||||
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
|
||||
|
||||
end if
|
||||
|
||||
! 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
|
||||
|
||||
if(dophBSE) then
|
||||
|
||||
call RGF2_phBSE(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, nC, nO, &
|
||||
nV, nR, nS, ERI_MO, dipole_int_MO, eGF, EcBSE)
|
||||
call RGF2_phBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,&
|
||||
nV,nR,nS,ERI_MO,dipole_int_MO,eGF,EcBSE)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
@ -313,8 +309,8 @@ subroutine qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, &
|
||||
|
||||
if(doppBSE) then
|
||||
|
||||
call RGF2_ppBSE(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, &
|
||||
nC, nO, nV, nR, ERI_MO, dipole_int_MO, eGF, EcBSE)
|
||||
call RGF2_ppBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,&
|
||||
nC,nO,nV,nR,ERI_MO,dipole_int_MO,eGF,EcBSE)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
||||
@ -119,8 +119,10 @@ subroutine RGW_SRG_self_energy(flow,nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,
|
||||
do p=nC+1,nOrb-nR
|
||||
do a=nO+1,nOrb-nR
|
||||
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
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
@ -85,7 +85,7 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
|
||||
! SRG regularization
|
||||
|
||||
flow = 100d0
|
||||
flow = 500d0
|
||||
|
||||
if(doSRG) then
|
||||
|
||||
|
||||
@ -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)
|
||||
|
||||
if(doSRG) then
|
||||
|
||||
call RGW_SRG_self_energy(flow,nBas,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
|
||||
|
||||
else
|
||||
|
||||
call RGW_self_energy(eta,nBas,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
|
||||
|
||||
end if
|
||||
|
||||
! 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(:,:)
|
||||
if(nBas .ne. nOrb) then
|
||||
call AOtoMO(nBas,nOrb,c(1,1),F(1,1),Fp(1,1))
|
||||
call MOtoAO(nBas,nOrb,S(1,1),c(1,1),Fp(1,1),F(1,1))
|
||||
call AOtoMO(nBas,nOrb,c,F,Fp)
|
||||
call MOtoAO(nBas,nOrb,S,c,Fp,F)
|
||||
endif
|
||||
|
||||
! 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
|
||||
|
||||
if(nBas .eq. nOrb) then
|
||||
if(nBas == nOrb) then
|
||||
Fp = matmul(transpose(X),matmul(F,X))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nOrb,cp,eGW)
|
||||
|
||||
Loading…
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Reference in New Issue
Block a user