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// H calc

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This commit is contained in:
Abdallah Ammar 2024-12-12 18:13:47 +01:00
parent 956cebf664
commit d28c0339ff
3 changed files with 101 additions and 61 deletions
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31
src/AOtoMO/Hartree_matrix_AO_basis.f90
View File

@ -53,7 +53,32 @@ subroutine Hartree_matrix_AO_basis_hpc(nBas, ERI_size, P, ERI_chem, H)
integer*8 :: numunula, numulasi, lasinumu, nununumu
integer*8 :: nunununu0, numunumu0
! integer*8 :: munusila
! integer*8, external :: Yoshimine_4ind
!
! do nu = 1, nBas
! do mu = 1, nu
! H(mu,nu) = 0.d0
! do la = 1, nBas
! do si = 1, nBas
! munusila = Yoshimine_4ind(int(mu, kind=8), &
! int(nu, kind=8), &
! int(si, kind=8), &
! int(la, kind=8))
! H(mu,nu) = H(mu,nu) + P(si,la) * ERI_chem(munusila)
! enddo
! enddo
! enddo
! enddo
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE (nu, la, si, mu, &
!$OMP nunu0, nunu, nula, lala0, lala, lasi, numu, &
!$OMP nunununu0, nunununu, nununula, numulala, numunula, &
!$OMP nunulala, lalanunu, lalanumu, nunulasi, lasinunu, &
!$OMP numunumu0, nununumu, numulasi, lasinumu) &
!$OMP SHARED (nBas, H, P, ERI_chem)
!$OMP DO
do nu = 1, nBas
nunu0 = shiftr(nu * (nu - 1), 1)
@ -63,7 +88,7 @@ subroutine Hartree_matrix_AO_basis_hpc(nBas, ERI_size, P, ERI_chem, H)
nunununu = nunununu0 + nunu
H(nu,nu) = P(nu,nu) * ERI_chem(nunununu)
do la = 1, nu-1
do la = 1, nu - 1
lala0 = shiftr(la * (la - 1), 1)
@ -150,7 +175,8 @@ subroutine Hartree_matrix_AO_basis_hpc(nBas, ERI_size, P, ERI_chem, H)
enddo ! mu
enddo ! nu
!$OMP END DO
!$OMP END PARALLEL
do nu = 1, nBas
do mu = nu+1, nBas
@ -163,3 +189,4 @@ end subroutine
! ---

103
src/AOtoMO/exchange_matrix_AO_basis.f90
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@ -47,22 +47,46 @@ subroutine exchange_matrix_AO_basis_hpc(nBas, ERI_size, P, ERI_chem, K)
integer :: mu, nu, la, si
integer :: nunu, nula, lanu, lasi, nusi, sinu
integer :: numu, mumu, mula, lamu, musi, simu
integer :: nunu0, lala0, mumu0
integer*8 :: nunununu, nulanula, lanulanu, nulanusi
integer*8 :: munulasi, lanunusi, lanusinu, numumumu
integer*8 :: nulamula, nulalamu, lanulamu, nulamusi
integer*8 :: nulasimu, lanumusi, lanusimu, simunula
integer*8 :: simulanu
integer*8 :: simulanu, nulanula0, lanulanu0
! integer*8 :: munusila
! integer*8, external :: Yoshimine_4ind
!
! do nu = 1, nBas
! do mu = 1, nu
! K(mu,nu) = 0.d0
! do la = 1, nBas
! do si = 1, nBas
! munusila = Yoshimine_4ind(int(mu, kind=8), &
! int(si, kind=8), &
! int(la, kind=8), &
! int(nu, kind=8))
! K(mu,nu) = K(mu,nu) - P(si,la) * ERI_chem(munusila)
! enddo
! enddo
! enddo
! enddo
! !$OMP PARALLEL SHARED (NONE)
! !$OMP PRIVATE ()
! !$OMP SHARED ()
! !$OMP DO
do nu = 1, nBas
nunu = shiftr(nu * (nu - 1), 1) + nu
nunu0 = shiftr(nu * (nu - 1), 1)
nunu = nunu0 + nu
nunununu = shiftr(nunu * (nunu - 1), 1) + nunu
K(nu,nu) = -P(nu,nu) * ERI_chem(nunununu)
do la = 1, nu - 1
nula = shiftr(nu * (nu - 1), 1) + la
nula = nunu0 + la
nulanula = shiftr(nula * (nula - 1), 1) + nula
K(nu,nu) = K(nu,nu) - P(la,la) * ERI_chem(nulanula)
enddo
@ -74,24 +98,23 @@ subroutine exchange_matrix_AO_basis_hpc(nBas, ERI_size, P, ERI_chem, K)
enddo
do la = 1, nu
nula = shiftr(nu * (nu - 1), 1) + la
nula = nunu0 + la
nulanula0 = shiftr(nula * (nula - 1), 1)
do si = 1, la - 1
nusi = shiftr(nu * (nu - 1), 1) + si
nulanusi = shiftr(nula * (nula - 1), 1) + nusi
nulanusi = nulanula0 + nunu0 + si
K(nu,nu) = K(nu,nu) - 2.d0 * P(si,la) * ERI_chem(nulanusi)
enddo
enddo
do la = nu + 1, nBas
lanu = shiftr(la * (la - 1), 1) + nu
lanulanu0 = shiftr(lanu * (lanu - 1), 1)
do si = 1, nu
nusi = shiftr(nu * (nu - 1), 1) + si
lanunusi = shiftr(lanu * (lanu - 1), 1) + nusi
lanunusi = lanulanu0 + nunu0 + si
K(nu,nu) = K(nu,nu) - 2.d0 * P(si,la) * ERI_chem(lanunusi)
enddo
do si = nu + 1, la - 1
sinu = shiftr(si * (si - 1), 1) + nu
lanusinu = shiftr(lanu * (lanu - 1), 1) + sinu
lanusinu = lanulanu0 + shiftr(si * (si - 1), 1) + nu
K(nu,nu) = K(nu,nu) - 2.d0 * P(si,la) * ERI_chem(lanusinu)
enddo
enddo
@ -99,75 +122,71 @@ subroutine exchange_matrix_AO_basis_hpc(nBas, ERI_size, P, ERI_chem, K)
do mu = 1, nu - 1
numu = shiftr(nu * (nu - 1), 1) + mu
mumu = shiftr(mu * (mu - 1), 1) + mu
numu = nunu0 + mu
mumu0 = shiftr(mu * (mu - 1), 1)
mumu = mumu0 + mu
numumumu = shiftr(numu * (numu - 1), 1) + mumu
K(mu,nu) = - P(mu,mu) * ERI_chem(numumumu)
do la = 1, mu - 1
mula = shiftr(mu * (mu - 1), 1) + la
nula = shiftr(nu * (nu - 1), 1) + la
nulamula = shiftr(nula * (nula - 1), 1) + mula
nula = nunu0 + la
nulamula = shiftr(nula * (nula - 1), 1) + mumu0 + la
K(mu,nu) = K(mu,nu) - P(la,la) * ERI_chem(nulamula)
enddo
do la = mu + 1, nu
lamu = shiftr(la * (la - 1), 1) + mu
nula = shiftr(nu * (nu - 1), 1) + la
nulalamu = shiftr(nula * (nula - 1), 1) + lamu
nula = nunu0 + la
nulalamu = shiftr(nula * (nula - 1), 1) + shiftr(la * (la - 1), 1) + mu
K(mu,nu) = K(mu,nu) - P(la,la) * ERI_chem(nulalamu)
enddo
do la = nu + 1, nBas
lamu = shiftr(la * (la - 1), 1) + mu
lanu = shiftr(la * (la - 1), 1) + nu
lanulamu = shiftr(lanu * (lanu - 1), 1) + lamu
lala0 = shiftr(la * (la - 1), 1)
lanu = lala0 + nu
lanulamu = shiftr(lanu * (lanu - 1), 1) + lala0 + mu
K(mu,nu) = K(mu,nu) - P(la,la) * ERI_chem(lanulamu)
enddo
do la = 1, mu
nula = shiftr(nu * (nu - 1), 1) + la
nula = nunu0 + la
nulanula0 = shiftr(nula * (nula - 1), 1)
do si = 1, la - 1
musi = shiftr(mu * (mu - 1), 1) + si
nulamusi = shiftr(nula * (nula - 1), 1) + musi
nulamusi = nulanula0 + mumu0 + si
K(mu,nu) = K(mu,nu) - P(si,la) * ERI_chem(nulamusi)
enddo
enddo
do la = mu + 1, nu
nula = shiftr(nu * (nu - 1), 1) + la
nula = nunu0 + la
nulanula0 = shiftr(nula * (nula - 1), 1)
do si = 1, mu
musi = shiftr(mu * (mu - 1), 1) + si
nulamusi = shiftr(nula * (nula - 1), 1) + musi
nulamusi = nulanula0 + mumu0 + si
K(mu,nu) = K(mu,nu) - P(si,la) * ERI_chem(nulamusi)
enddo
do si = mu + 1, la - 1
simu = shiftr(si * (si - 1), 1) + mu
nulasimu = shiftr(nula * (nula - 1), 1) + simu
nulasimu = nulanula0 + shiftr(si * (si - 1), 1) + mu
K(mu,nu) = K(mu,nu) - P(si,la) * ERI_chem(nulasimu)
enddo
enddo
do la = nu + 1, nBas
lanu = shiftr(la * (la - 1), 1) + nu
lanulanu0 = shiftr(lanu * (lanu - 1), 1)
do si = 1, mu
musi = shiftr(mu * (mu - 1), 1) + si
lanumusi = shiftr(lanu * (lanu - 1), 1) + musi
lanumusi = lanulanu0 + mumu0 + si
K(mu,nu) = K(mu,nu) - P(si,la) * ERI_chem(lanumusi)
enddo
do si = mu + 1, la - 1
simu = shiftr(si * (si - 1), 1) + mu
lanusimu = shiftr(lanu * (lanu - 1), 1) + simu
lanusimu = lanulanu0 + shiftr(si * (si - 1), 1) + mu
K(mu,nu) = K(mu,nu) - P(si,la) * ERI_chem(lanusimu)
enddo
enddo
do la = 1, mu
nula = shiftr(nu * (nu - 1), 1) + la
nula = nunu0 + la
nulanula0 = shiftr(nula * (nula - 1), 1)
do si = la + 1, mu
musi = shiftr(mu * (mu - 1) , 1) + si
nulamusi = shiftr(nula * (nula - 1), 1) + musi
nulamusi = nulanula0 + mumu0 + si
K(mu,nu) = K(mu,nu) - P(si,la) * ERI_chem(nulamusi)
enddo
do si = mu + 1, nu - 1
simu = shiftr(si * (si - 1), 1) + mu
nulasimu = shiftr(nula * (nula - 1), 1) + simu
nulasimu = nulanula0 + shiftr(si * (si - 1), 1) + mu
K(mu,nu) = K(mu,nu) - P(si,la) * ERI_chem(nulasimu)
enddo
do si = nu, nBas
@ -177,10 +196,10 @@ subroutine exchange_matrix_AO_basis_hpc(nBas, ERI_size, P, ERI_chem, K)
enddo
enddo
do la = mu + 1, nu
nula = shiftr(nu * (nu - 1), 1) + la
nula = nunu0 + la
nulanula0 = shiftr(nula * (nula - 1), 1)
do si = la + 1, nu
simu = shiftr(si * (si - 1), 1) + mu
nulasimu = shiftr(nula * (nula - 1), 1) + simu
nulasimu = nulanula0 + shiftr(si * (si - 1), 1) + mu
K(mu,nu) = K(mu,nu) - P(si,la) * ERI_chem(nulasimu)
enddo
do si = nu + 1, nBas
@ -200,6 +219,8 @@ subroutine exchange_matrix_AO_basis_hpc(nBas, ERI_size, P, ERI_chem, K)
enddo ! mu
enddo ! nu
! !$OMP END DO
! !$OMP END PARALLEL
do nu = 1, nBas

28
src/HF/RHF_hpc.f90
View File

@ -107,18 +107,14 @@ subroutine RHF_hpc(working_dir,dotest,maxSCF,thresh,max_diis,guess_type,level_sh
call read_2e_integrals_hpc(working_dir, ERI_size, ERI_chem)
call wall_time(t1)
do ii = 1, 5
call Hartree_matrix_AO_basis_hpc(nBas, ERI_size, P, ERI_chem, J)
enddo
call Hartree_matrix_AO_basis_hpc(nBas, ERI_size, P, ERI_chem, J)
call wall_time(t2)
print*, " J built in (sec):", (t2-t1) / 5.d0
print*, " J built in (sec):", (t2-t1)
call wall_time(t1)
do ii = 1, 5
call exchange_matrix_AO_basis_hpc(nBas, ERI_size, P, ERI_chem, K)
enddo
call exchange_matrix_AO_basis_hpc(nBas, ERI_size, P, ERI_chem, K)
call wall_time(t2)
print*, " K built in (sec):", (t2-t1) / 5.d0
print*, " K built in (sec):", (t2-t1)
allocate(ERI_phys(nBas,nBas,nBas,nBas))
@ -128,25 +124,21 @@ subroutine RHF_hpc(working_dir,dotest,maxSCF,thresh,max_diis,guess_type,level_sh
call read_2e_integrals(working_dir, nBas, ERI_phys)
call wall_time(t1)
do ii = 1, 5
call Hartree_matrix_AO_basis(nBas, P, ERI_phys, J_deb)
enddo
call Hartree_matrix_AO_basis(nBas, P, ERI_phys, J_deb)
call wall_time(t2)
print*, " J_deb built in (sec):", (t2-t1) / 5.d0
print*, " J_deb built in (sec):", (t2-t1)
call wall_time(t1)
do ii = 1, 5
call exchange_matrix_AO_basis(nBas, P, ERI_phys, K_deb)
enddo
call exchange_matrix_AO_basis(nBas, P, ERI_phys, K_deb)
call wall_time(t2)
print*, " K_deb built in (sec):", (t2-t1) / 5.d0
print*, " K_deb built in (sec):", (t2-t1)
print*, "max error on J = ", maxval(dabs(J - J_deb))
diff = 0.d0
do ii = 1, nBas
do jj = 1, nBas
diff_loc = dabs(J(jj,ii) - J_deb(jj,ii))
if(diff_loc .gt. 1d-12) then
if(diff_loc .gt. 1d-10) then
print*, 'error in J on: ', jj, ii
print*, J(jj,ii), J_deb(jj,ii)
stop
@ -161,7 +153,7 @@ subroutine RHF_hpc(working_dir,dotest,maxSCF,thresh,max_diis,guess_type,level_sh
do ii = 1, nBas
do jj = 1, nBas
diff_loc = dabs(K(jj,ii) - K_deb(jj,ii))
if(diff_loc .gt. 1d-12) then
if(diff_loc .gt. 1d-10) then
print*, 'error in K on: ', jj, ii
print*, K(jj,ii), K_deb(jj,ii)
stop