From f39341ab82c91e9b18940814e5e21106b20ec0ac Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 1 Apr 2020 23:15:57 +0200 Subject: [PATCH] hartree ind energy --- input/basis | 54 +++++++++----------- input/dft | 6 +-- input/molecule | 5 +- input/molecule.xyz | 5 +- input/weight | 54 +++++++++----------- src/eDFT/fock_exchange_individual_energy.f90 | 2 +- 6 files changed, 56 insertions(+), 70 deletions(-) diff --git a/input/basis b/input/basis index 6d7be41..a1f7a8d 100644 --- a/input/basis +++ b/input/basis @@ -1,35 +1,27 @@ -1 9 -S 8 - 1 2940.0000000 0.0006800 - 2 441.2000000 0.0052360 - 3 100.5000000 0.0266060 - 4 28.4300000 0.0999930 - 5 9.1690000 0.2697020 - 6 3.1960000 0.4514690 - 7 1.1590000 0.2950740 - 8 0.1811000 0.0125870 -S 8 - 1 2940.0000000 -0.0001230 - 2 441.2000000 -0.0009660 - 3 100.5000000 -0.0048310 - 4 28.4300000 -0.0193140 - 5 9.1690000 -0.0532800 - 6 3.1960000 -0.1207230 - 7 1.1590000 -0.1334350 - 8 0.1811000 0.5307670 +1 5 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 S 1 - 1 0.0589000 1.0000000 + 1 0.1220000 1.0000000 S 1 - 1 0.0187700 1.0000000 -P 3 - 1 3.6190000 0.0291110 - 2 0.7110000 0.1693650 - 3 0.1951000 0.5134580 + 1 0.0297400 1.0000000 P 1 - 1 0.0601800 1.0000000 + 1 0.7270000 1.0000000 P 1 - 1 0.0085000 1.0000000 -D 1 - 1 0.2380000 1.0000000 -D 1 - 1 0.0740000 1.0000000 + 1 0.1410000 1.0000000 +2 5 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 +S 1 + 1 0.1220000 1.0000000 +S 1 + 1 0.0297400 1.0000000 +P 1 + 1 0.7270000 1.0000000 +P 1 + 1 0.1410000 1.0000000 + diff --git a/input/dft b/input/dft index 282688b..a225eb2 100644 --- a/input/dft +++ b/input/dft @@ -6,19 +6,19 @@ # GGA = 2: RB88 # Hybrid = 4 # Hartree-Fock = 666 - 1 RMFL20 + 666 HF # correlation rung: # Hartree = 0 # LDA = 1: RVWN5,RMFL20 # GGA = 2: # Hybrid = 4: # Hartree-Fock = 666 - 1 RMFL20 + 0 H # quadrature grid SG-n 1 # Number of states in ensemble (nEns) 2 # Ensemble weights: wEns(1),...,wEns(nEns-1) - 0.5 + 0.25 # GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type 32 0.00001 T 5 1 1 diff --git a/input/molecule b/input/molecule index 6a6f6d1..8076140 100644 --- a/input/molecule +++ b/input/molecule @@ -1,4 +1,5 @@ # nAt nEla nElb nCore nRyd - 1 2 2 0 0 + 2 1 1 0 0 # Znuc x y z - Be 0.0 0.0 0.0 + H 0.0 0.0 0.0 + H 0.0 0.0 1.4 diff --git a/input/molecule.xyz b/input/molecule.xyz index 8023e37..6edc99d 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -1,3 +1,4 @@ - 1 + 2 - Be 0.0000000000 0.0000000000 0.0000000000 + H 0.0000000000 0.0000000000 0.0000000000 + H 0.0000000000 0.0000000000 0.7408481486 diff --git a/input/weight b/input/weight index 6d7be41..a1f7a8d 100644 --- a/input/weight +++ b/input/weight @@ -1,35 +1,27 @@ -1 9 -S 8 - 1 2940.0000000 0.0006800 - 2 441.2000000 0.0052360 - 3 100.5000000 0.0266060 - 4 28.4300000 0.0999930 - 5 9.1690000 0.2697020 - 6 3.1960000 0.4514690 - 7 1.1590000 0.2950740 - 8 0.1811000 0.0125870 -S 8 - 1 2940.0000000 -0.0001230 - 2 441.2000000 -0.0009660 - 3 100.5000000 -0.0048310 - 4 28.4300000 -0.0193140 - 5 9.1690000 -0.0532800 - 6 3.1960000 -0.1207230 - 7 1.1590000 -0.1334350 - 8 0.1811000 0.5307670 +1 5 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 S 1 - 1 0.0589000 1.0000000 + 1 0.1220000 1.0000000 S 1 - 1 0.0187700 1.0000000 -P 3 - 1 3.6190000 0.0291110 - 2 0.7110000 0.1693650 - 3 0.1951000 0.5134580 + 1 0.0297400 1.0000000 P 1 - 1 0.0601800 1.0000000 + 1 0.7270000 1.0000000 P 1 - 1 0.0085000 1.0000000 -D 1 - 1 0.2380000 1.0000000 -D 1 - 1 0.0740000 1.0000000 + 1 0.1410000 1.0000000 +2 5 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 +S 1 + 1 0.1220000 1.0000000 +S 1 + 1 0.0297400 1.0000000 +P 1 + 1 0.7270000 1.0000000 +P 1 + 1 0.1410000 1.0000000 + diff --git a/src/eDFT/fock_exchange_individual_energy.f90 b/src/eDFT/fock_exchange_individual_energy.f90 index 0dcb816..a14ce0a 100644 --- a/src/eDFT/fock_exchange_individual_energy.f90 +++ b/src/eDFT/fock_exchange_individual_energy.f90 @@ -37,6 +37,6 @@ subroutine fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex) enddo enddo - Ex = -0.25d0*trace_matrix(nBas,matmul(P,Fx)) + Ex = -0.25d0*trace_matrix(nBas,matmul(P(:,:),Fx(:,:))) end subroutine fock_exchange_individual_energy