mirror of
https://github.com/pfloos/quack
synced 2024-12-22 12:23:42 +01:00
openMP implementation of the VV block for ppBSE@GF2
This commit is contained in:
Antoine Marie
parent
2fd6158722
commit
3111666d15
@ -1,3 +0,0 @@
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1
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Argon; atom; s
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Ar 0.0 0.0 0.0
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@ -1,4 +0,0 @@
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2
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Fluoroborane; experimental structure from HCP92; s
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B 0.0000 0.0000 0.0000
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F 0.0000 0.0000 1.2626
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@ -1,6 +0,0 @@
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4
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Borane; experimental structure from HCP92; s
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B 0.0000 0.0000 0.0000
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H 0.0000 0.0000 1.19
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H 0.0000 1.0306 -0.595
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H 0.0000 -1.0306 -0.595
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@ -1,4 +0,0 @@
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2
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Boron nitride; experimental structure from HCP92; s
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B 0.0000 0.0000 0.0000
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N 0.0000 0.0000 1.281
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@ -1,4 +0,0 @@
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2
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Beryllium monoxide; experimental structure from HCP92; s
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Be 0.0000 0.0000 0.0000
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O 0.0000 0.0000 1.3308
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@ -1,7 +0,0 @@
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5
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Methane; experimental structure from HCP92; m
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C 0.0000 0.0000 0.0000
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H 0.6276 -0.6275 0.6276
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H -0.6276 0.6276 0.6276
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H -0.6276 -0.6276 -0.6276
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H 0.6276 0.6276 -0.6276
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@ -1,4 +0,0 @@
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2
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Carbon monoxide; experimental structure from HCP92; s
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C 0.0000 0.0000 0.0000
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O 0.0000 0.0000 1.283
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@ -1,4 +0,0 @@
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2
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Copper dimer; experimental structure form HCP92; s
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Cu 0.0 0.0 0.0
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Cu 0.0 0.0 2.2197
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@ -1,4 +0,0 @@
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2
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Fluorine; experimental structure from HCP92; s
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F 0.0000 0.0000 0.0000
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F 0.0000 0.0000 1.4119
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@ -1,4 +0,0 @@
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2
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Hydrogen; experimental structure from HCP92; s
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H 0.0000 0.0000 0.0000
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H 0.0000 0.0000 0.74144
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@ -1,5 +0,0 @@
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3
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Water; experimental structure from HCP92; s
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O 0.0000 0.0000 0.0000
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H 0.7571 0.0000 0.5861
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H -0.7571 0.0000 0.5861
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@ -1,4 +0,0 @@
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2
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Hydrogen chloride; experimental structure from HCP92; s
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H 0.0000 0.0000 0.0000
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Cl 0.0000 0.0000 1.2746
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@ -1,4 +0,0 @@
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2
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Hydrogen fluoride; experimental structure from HCP92; s
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H 0.0000 0.0000 0.0000
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F 0.0000 0.0000 0.9169
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@ -1,3 +0,0 @@
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1
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Helium; atom; s
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He 0.0 0.0 0.0
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@ -1,4 +0,0 @@
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2
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Lithium dimer; experimental structure from HCP92; s
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Li 0.0000 0.0000 0.0000
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Li 0.0000 0.0000 2.6729
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@ -1,4 +0,0 @@
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2
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Lithium fluoride; experimental structure from HCP92; s
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Li 0.0000 0.0000 0.0000
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F 0.0000 0.0000 1.5639
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@ -1,4 +0,0 @@
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2
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Lithium hydride; experimental structure from HCP92; s
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Li 0.0000 0.0000 0.0000
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H 0.0000 0.0000 1.5949
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@ -1,4 +0,0 @@
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2
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Nitrogen; experimental structure from HCP92; s
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N 0.0000 0.0000 0.0000
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N 0.0000 0.0000 1.0977
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@ -1,6 +0,0 @@
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4
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Amonia; experimental structure from HCP92; s
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N 0.0000 0.0000 0.0000
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H 0.0000 -0.9377 -0.3816
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H 0.8121 0.4689 -0.3816
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H -0.8121 0.4689 -0.3816
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@ -1,3 +0,0 @@
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1
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Neon; atom; s
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Ne 0.0 0.0 0.0
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@ -1,5 +0,0 @@
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3
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Ozon; experimental structure from HCP92; s
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O 0.0000 0.0000 0.0000
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O 1.0869 0.0000 0.6600
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O -1.0869 0.0000 0.6600
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@ -1,5 +0,0 @@
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3
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Hydrogen sulfide; experimental structure from HCP92; s
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S 0.0000 0.0000 0.0000
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H 0.9617 0.0000 0.9268
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H -0.9617 0.0000 0.9268
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@ -25,7 +25,10 @@ subroutine RGF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI
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double precision :: dem,num
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integer :: m
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integer :: a,b,c,d,e
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integer :: ab,cd
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integer :: a0,aa,ab,cd
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double precision :: eta2
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double precision, allocatable :: Om_tmp(:,:)
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! Output variables
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@ -34,15 +37,39 @@ subroutine RGF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI
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! Initialization
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KC_sta(:,:) = 0d0
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eta2 = eta * eta
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allocate(Om_tmp(nO,nV))
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! Compute the energy differences and denominator once and store them in a temporary array
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!$OMP PARALLEL DEFAULT(NONE) PRIVATE(m,e,dem) SHARED(nC,nO,nBas,nR, eta2, eGF, Om_tmp)
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!$OMP DO
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do m=nC+1,nO
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do e=nO+1,nBas-nR
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dem = eGF(m) - eGF(e)
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Om_tmp(m,e) = dem / (dem*dem + eta2)
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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! Second-order correlation kernel for the block C of the singlet manifold
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! --- --- ---
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! OpenMP implementation
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! --- --- ---
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if(ispin == 1) then
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ab = 0
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a0 = nBas - nR - nO
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(a, b, aa, ab, c, d, cd, m, e, num) &
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!$OMP SHARED(nO, nBas, nR, nC, a0, ERI, Om_tmp, KC_sta, lambda)
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!$OMP DO
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do a=nO+1,nBas-nR
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aa = a0 * (a - nO - 1) - (a - nO - 1) * (a - nO) / 2 - nO
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do b=a,nBas-nR
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ab = ab + 1
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ab = aa + b
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cd = 0
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do c=nO+1,nBas-nR
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@ -52,39 +79,91 @@ subroutine RGF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI
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do m=nC+1,nO
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do e=nO+1,nBas-nR
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dem = eGF(m) - eGF(e)
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num = 2d0*ERI(a,m,c,e)*ERI(b,e,d,m) - ERI(a,m,c,e)*ERI(b,e,m,d) &
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- ERI(a,m,e,c)*ERI(b,e,d,m) - ERI(a,m,e,c)*ERI(b,e,m,d)
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KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
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KC_sta(ab,cd) = KC_sta(ab,cd) + num * Om_tmp(m,e)
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dem = eGF(m) - eGF(e)
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num = 2d0*ERI(b,m,c,e)*ERI(a,e,d,m) - ERI(b,m,c,e)*ERI(a,e,m,d) &
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- ERI(b,m,e,c)*ERI(a,e,d,m) - ERI(b,m,e,c)*ERI(a,e,m,d)
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KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
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KC_sta(ab,cd) = KC_sta(ab,cd) + num * Om_tmp(m,e)
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end do
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end do
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KC_sta(ab,cd) = 2d0*lambda*KC_sta(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
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end do
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KC_sta(ab,cd) = 2d0*lambda*KC_sta(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
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end do
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end do
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end do
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end do
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end do
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!$OMP END DO
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!$OMP END PARALLEL
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end if
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! --- --- ---
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! Naive implementation
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! --- --- ---
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! if(ispin == 1) then
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! ab = 0
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! do a=nO+1,nBas-nR
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! do b=a,nBas-nR
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! ab = ab + 1
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! cd = 0
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! do c=nO+1,nBas-nR
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! do d=c,nBas-nR
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! cd = cd + 1
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! do m=nC+1,nO
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! do e=nO+1,nBas-nR
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! dem = eGF(m) - eGF(e)
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! num = 2d0*ERI(a,m,c,e)*ERI(b,e,d,m) - ERI(a,m,c,e)*ERI(b,e,m,d) &
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! - ERI(a,m,e,c)*ERI(b,e,d,m) - ERI(a,m,e,c)*ERI(b,e,m,d)
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! KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
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! dem = eGF(m) - eGF(e)
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! num = 2d0*ERI(b,m,c,e)*ERI(a,e,d,m) - ERI(b,m,c,e)*ERI(a,e,m,d) &
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! - ERI(b,m,e,c)*ERI(a,e,d,m) - ERI(b,m,e,c)*ERI(a,e,m,d)
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! KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
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! end do
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! end do
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! KC_sta(ab,cd) = 2d0*lambda*KC_sta(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
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! end do
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! end do
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! end do
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! end do
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! end if
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! Second-order correlation kernel for the block C of the triplet manifold
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! --- --- ---
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! OpenMP implementation
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! --- --- ---
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if(ispin == 2) then
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ab = 0
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do a=nO+1,nBas-nR
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do b=a+1,nBas-nR
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ab = ab + 1
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a0 = nBas - nR - nO - 1
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(a, b, aa, ab, c, d, cd, m, e, num) &
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!$OMP SHARED(nO, nBas, nR, nC, a0, ERI, Om_tmp, KC_sta)
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!$OMP DO
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do a = nO+1, nBas-nR
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aa = a0 * (a - nO - 1) - (a - nO - 1) * (a - nO) / 2 - nO - 1
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do b = a+1, nBas-nR
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ab = aa + b
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cd = 0
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do c=nO+1,nBas-nR
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@ -94,17 +173,15 @@ subroutine RGF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI
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do m=nC+1,nO
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do e=nO+1,nBas-nR
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dem = eGF(m) - eGF(e)
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num = 2d0*ERI(a,m,c,e)*ERI(b,e,d,m) - ERI(a,m,c,e)*ERI(b,e,m,d) &
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- ERI(a,m,e,c)*ERI(b,e,d,m) + ERI(a,m,e,c)*ERI(b,e,m,d)
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KC_sta(ab,cd) = KC_sta(ab,cd) + 2d0*num*dem/(dem**2 + eta**2)
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KC_sta(ab,cd) = KC_sta(ab,cd) + 2d0 * num * Om_tmp(m,e)
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dem = eGF(m) - eGF(e)
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num = 2d0*ERI(b,m,c,e)*ERI(a,e,d,m) - ERI(b,m,c,e)*ERI(a,e,m,d) &
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- ERI(b,m,e,c)*ERI(a,e,d,m) + ERI(b,m,e,c)*ERI(a,e,m,d)
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KC_sta(ab,cd) = KC_sta(ab,cd) - 2d0*num*dem/(dem**2 + eta**2)
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KC_sta(ab,cd) = KC_sta(ab,cd) - 2d0 * num * Om_tmp(m,e)
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end do
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end do
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@ -114,7 +191,54 @@ subroutine RGF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI
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end do
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end do
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!$OMP END DO
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!$OMP END PARALLEL
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end if
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! --- --- ---
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! Naive implementation
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! --- --- ---
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! if(ispin == 2) then
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! ab = 0
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! do a=nO+1,nBas-nR
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! do b=a+1,nBas-nR
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! ab = ab + 1
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! cd = 0
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! do c=nO+1,nBas-nR
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! do d=c+1,nBas-nR
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! cd = cd + 1
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! do m=nC+1,nO
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! do e=nO+1,nBas-nR
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! dem = eGF(m) - eGF(e)
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! num = 2d0*ERI(a,m,c,e)*ERI(b,e,d,m) - ERI(a,m,c,e)*ERI(b,e,m,d) &
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! - ERI(a,m,e,c)*ERI(b,e,d,m) + ERI(a,m,e,c)*ERI(b,e,m,d)
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! KC_sta(ab,cd) = KC_sta(ab,cd) + 2d0*num*dem/(dem**2 + eta**2)
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! dem = eGF(m) - eGF(e)
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! num = 2d0*ERI(b,m,c,e)*ERI(a,e,d,m) - ERI(b,m,c,e)*ERI(a,e,m,d) &
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! - ERI(b,m,e,c)*ERI(a,e,d,m) + ERI(b,m,e,c)*ERI(a,e,m,d)
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! KC_sta(ab,cd) = KC_sta(ab,cd) - 2d0*num*dem/(dem**2 + eta**2)
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! end do
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! end do
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! end do
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! end do
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! end do
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! end do
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! end if
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deallocate(Om_tmp)
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end subroutine
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@ -71,7 +71,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Main loop over orbitals !
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!-------------------------!
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do p=nO-1,nO
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do p=nO-3,nO
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H(:,:) = 0d0
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Reigv(:,:) = 0d0
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@ -117,8 +117,8 @@ subroutine ppLR_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nOO,nVV,dipole_
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! Thomas-Reiche-Kuhn sum rule
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if(nVV > 0) write(*,'(A50,F10.6)') 'Thomas-Reiche-Kuhn sum rule for p-p sector = ',sum(os1(:))
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write(*,*)
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! if(nVV > 0) write(*,'(A50,F10.6)') 'Thomas-Reiche-Kuhn sum rule for p-p sector = ',sum(os1(:))
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! write(*,*)
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!-----------------------------------------------!
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! Print details about excitations for hh sector !
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@ -188,7 +188,7 @@ subroutine ppLR_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nOO,nVV,dipole_
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! Thomas-Reiche-Kuhn sum rule
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if(nOO > 0) write(*,'(A50,F10.6)') 'Thomas-Reiche-Kuhn sum rule for h-h sector = ',sum(os2(:))
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write(*,*)
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! if(nOO > 0) write(*,'(A50,F10.6)') 'Thomas-Reiche-Kuhn sum rule for h-h sector = ',sum(os2(:))
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! write(*,*)
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end subroutine
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@ -88,9 +88,9 @@ FIX_ORDER_OF_LIBS=-Wl,--start-group
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"""
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if sys.platform in ["linux", "linux2"]:
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# compiler = compile_gfortran_linux
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compiler = compile_ifort_linux
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# compiler = compile_olympe
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# compiler = compile_gfortran_linux
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# compiler = compile_ifort_linux
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compiler = compile_olympe
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elif sys.platform == "darwin":
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compiler = compile_gfortran_mac
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else:
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