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Done with 3st ensemble

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This commit is contained in:
Pierre-Francois Loos 2020-04-27 23:04:00 +02:00
parent 2ce6b12854
commit d91631f73f
8 changed files with 71 additions and 80 deletions
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17
input/basis
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@ -1,18 +1,27 @@
1 3
1 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
2 3
1 0.7270000 1.0000000
P 1
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
1 0.7270000 1.0000000
P 1
1 0.1410000 1.0000000

6
input/dft
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@ -6,19 +6,19 @@
# GGA = 2: RB88
# Hybrid = 4
# Hartree-Fock = 666
1 RS51
1 RGIC
# correlation rung:
# Hartree = 0
# LDA = 1: RVWN5,RMFL20
# GGA = 2:
# Hybrid = 4:
# Hartree-Fock = 666
1 RVWN5
1 RMFL20
# quadrature grid SG-n
1
# Number of states in ensemble (nEns)
3
# Ensemble weights: wEns(1),...,wEns(nEns-1)
0.0000000 0.0000000
0.33333 0.33333
# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
32 0.00001 T 5 1 1

17
input/weight
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@ -1,18 +1,27 @@
1 3
1 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
2 3
1 0.7270000 1.0000000
P 1
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
1 0.7270000 1.0000000
P 1
1 0.1410000 1.0000000

4
src/eDFT/LIM_RKS.f90
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@ -120,8 +120,8 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight, &
! LIM excitation energies
!------------------------------------------------------------------------
Om(2) = (Ew(2) - Ew(1))/2d0
Om(3) = (Ew(3) - Ew(1))/3d0 + 0.5d0*Om(2)
Om(2) = 2d0*(Ew(2) - Ew(1))
Om(3) = 3d0*(Ew(3) - Ew(2)) + 0.5d0*Om(2)
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' LINEAR INTERPOLATION METHOD EXCITATION ENERGIES '

27
src/eDFT/RGIC_lda_exchange_derivative_discontinuity.f90
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@ -32,32 +32,25 @@ subroutine RGIC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rho
allocate(dExdw(nEns))
! Compute correlation energy for ground- and doubly-excited states
! Weight-dependent Cx coefficient for RMFL20 exchange functional
! Parameters for H2 at equilibrium
a = + 0.5751782560799208d0
b = - 0.021108186591137282d0
c = - 0.36718902716347124d0
a = + 0.5739189000851961d0
b = - 0.0003469882157336496d0
c = - 0.2676338054343272d0
! Parameters for stretch H2
! a = + 0.01922622507087411d0
! b = - 0.01799647558018601d0
! c = - 0.022945430666782573d0
! a = + 0.01918229168254928d0
! b = - 0.01545313842512261d0
! c = - 0.012720073519142448d0
! Parameters for He
! a = 1.9125735895875828d0
! b = 2.715266992840757d0
! c = 2.1634223380633086d0
! Parameters for HNO
! a = 0.0061158387543040335d0
! b = -0.00005968703047293955d0
! c = -0.00001692245714408755d0
! a = 1.9015719148496788d0
! b = 2.5236598782764412d0
! c = 1.6652282199359842d0
w = 0.5d0*wEns(2) + wEns(3)
dCxGICdw = (0.5d0*b + (2d0*a + 0.5d0*c)*(w - 0.5d0) - (1d0 - w)*w*(3d0*b + 4d0*c*(w - 0.5d0)))

26
src/eDFT/RGIC_lda_exchange_energy.f90
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@ -27,29 +27,25 @@ subroutine RGIC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
! Weight-dependent Cx coefficient
! Weight-dependent Cx coefficient for RMFL20 exchange functional
! Parameters for H2 at equilibrium
a = + 0.5751782560799208d0
b = - 0.021108186591137282d0
c = - 0.36718902716347124d0
a = + 0.5739189000851961d0
b = - 0.0003469882157336496d0
c = - 0.2676338054343272d0
! Parameters for stretch H2
! a = + 0.01922622507087411d0
! b = - 0.01799647558018601d0
! c = - 0.022945430666782573d0
! a = + 0.01918229168254928d0
! b = - 0.01545313842512261d0
! c = - 0.012720073519142448d0
! Parameters for He
! a = 1.9125735895875828d0
! b = 2.715266992840757d0
! c = 2.1634223380633086d0
! Parameters for HNO
! a = 0.0061158387543040335d0
! b = -0.00005968703047293955d0
! c = -0.00001692245714408755d0
! a = 1.9015719148496788d0
! b = 2.5236598782764412d0
! c = 1.6652282199359842d0
w = 0.5d0*wEns(2) + wEns(3)
CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)

26
src/eDFT/RGIC_lda_exchange_individual_energy.f90
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@ -29,31 +29,23 @@ subroutine RGIC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,E
! Weight-dependent Cx coefficient for RMFL20 exchange functional
! Parameters for H2 at equilibrium
a = + 0.5751782560799208d0
b = - 0.021108186591137282d0
c = - 0.36718902716347124d0
a = + 0.5739189000851961d0
b = - 0.0003469882157336496d0
c = - 0.2676338054343272d0
! Parameters for stretch H2
! a = + 0.01922622507087411d0
! b = - 0.01799647558018601d0
! c = - 0.022945430666782573d0
! a = + 0.01918229168254928d0
! b = - 0.01545313842512261d0
! c = - 0.012720073519142448d0
! Parameters for He
! a = 1.9125735895875828d0
! b = 2.715266992840757d0
! c = 2.1634223380633086d0
! Parameters for HNO
! a = 0.0061158387543040335d0
! b = -0.00005968703047293955d0
! c = -0.00001692245714408755d0
! a = 1.9015719148496788d0
! b = 2.5236598782764412d0
! c = 1.6652282199359842d0
w = 0.5d0*wEns(2) + wEns(3)
CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)

28
src/eDFT/RGIC_lda_exchange_potential.f90
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@ -29,36 +29,28 @@ subroutine RGIC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
! Weight-dependent Cx coefficient for RMFL20 exchange functional
! Parameters for H2 at equilibrium
a = + 0.5751782560799208d0
b = - 0.021108186591137282d0
c = - 0.36718902716347124d0
a = + 0.5739189000851961d0
b = - 0.0003469882157336496d0
c = - 0.2676338054343272d0
! Parameters for stretch H2
! a = + 0.01922622507087411d0
! b = - 0.01799647558018601d0
! c = - 0.022945430666782573d0
! a = + 0.01918229168254928d0
! b = - 0.01545313842512261d0
! c = - 0.012720073519142448d0
! Parameters for He
! a = 1.9125735895875828d0
! b = 2.715266992840757d0
! c = 2.1634223380633086d0
! Parameters for HNO
! a = 0.0061158387543040335d0
! b = -0.00005968703047293955d0
! c = -0.00001692245714408755d0
! a = 1.9015719148496788d0
! b = 2.5236598782764412d0
! c = 1.6652282199359842d0
w = 0.5d0*wEns(2) + wEns(3)
CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
CxGIC = CxLDA*CxGIC
! Compute LDA exchange matrix in the AO basis
Fx(:,:) = 0d0