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https://github.com/LCPQ/quantum_package
synced 2024-08-24 21:41:46 +02:00
Corrected OpenMP bugs
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6a9ebb343b
commit
54d0f4161e
@ -95,18 +95,14 @@ def update_needed(data):
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return data
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import subprocess
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import os
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def git_add():
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"""Executes:
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git add README.rst
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if git is present on the machine."""
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command = "git add "+README
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try:
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subprocess.call(command.split())
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except OSError:
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pass
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os.system(command+" &> /dev/null")
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def main():
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@ -94,7 +94,7 @@ END_PROVIDER
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double precision :: ao_bielec_integral
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_ints_idx, ao_ints_val
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if (do_direct_integrals) then
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PROVIDE all_utils
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PROVIDE all_utils ao_overlap_abs ao_integrals_threshold
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,l,k1,k,integral) &
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!$OMP SHARED(ao_num,Fock_matrix_alpha_ao,ao_mono_elec_integral,&
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@ -107,6 +107,7 @@ END_PROVIDER
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Fock_matrix_beta_ao (i,j) = ao_mono_elec_integral(i,j)
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do l=1,ao_num
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do k=1,ao_num
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PROVIDE HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
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if ((abs(HF_density_matrix_ao_alpha(k,l)) > 1.d-9).or. &
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(abs(HF_density_matrix_ao_beta (k,l)) > 1.d-9)) then
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integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta (k,l)) * ao_bielec_integral(k,l,i,j)
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@ -207,3 +208,12 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot
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deallocate(T)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, HF_energy ]
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implicit none
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BEGIN_DOC
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! Hartree-Fock energy
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END_DOC
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HF_energy = nuclear_repulsion + ref_bitmask_energy
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END_PROVIDER
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@ -1,20 +1,20 @@
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subroutine diagonalize_fock()
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implicit none
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BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Diagonal Fock matrix in the MO basis
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END_DOC
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double precision, allocatable :: mo_coef_new(:,:), R(:,:),eigvalues(:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
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double precision, allocatable :: R(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: R
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allocate(R(size(Fock_matrix_mo,1),mo_tot_num))
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allocate(mo_coef_new(ao_num_align,mo_tot_num),eigvalues(mo_tot_num))
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mo_coef_new = mo_coef
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allocate(R(mo_tot_num_align,mo_tot_num))
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call lapack_diag(eigvalues,R,Fock_matrix_mo,size(Fock_matrix_mo,1),mo_tot_num)
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call lapack_diag(diagonal_Fock_matrix_mo,R,Fock_matrix_mo,size(Fock_matrix_mo,1),&
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mo_tot_num)
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call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num,1.d0,mo_coef_new,size(mo_coef_new,1),R,size(R,1),0.d0,mo_coef,size(mo_coef,1))
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deallocate(mo_coef_new,R,eigvalues)
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mo_label = "Canonical"
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SOFT_TOUCH mo_coef mo_label
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call clear_mo_map
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end
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call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num,1.d0,mo_coef,size(mo_coef,1),&
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R,size(R,1),0.d0,eigenvectors_Fock_matrix_mo,size(eigenvectors_Fock_matrix_mo,1))
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deallocate(R)
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END_PROVIDER
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@ -5,16 +5,20 @@ program scf_iteration
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double precision :: E0
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integer :: i_it
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E0 = ref_bitmask_energy + nuclear_repulsion
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E0 = HF_energy
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i_it = 0
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n_it_scf_max = 100
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SCF_energy_before = huge(1.d0)
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SCF_energy_after = E0
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print *, E0
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do while (dabs(SCF_energy_before - SCF_energy_after) > thresh_SCF)
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mo_label = "Canonical"
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thresh_SCF = 1.d-10
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do while (i_it < 10 .or. dabs(SCF_energy_before - SCF_energy_after) > thresh_SCF)
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SCF_energy_before = SCF_energy_after
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call diagonalize_fock()
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SCF_energy_after = ref_bitmask_energy + nuclear_repulsion
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mo_coef = eigenvectors_Fock_matrix_mo
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TOUCH mo_coef mo_label
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call clear_mo_map
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SCF_energy_after = HF_energy
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print*,SCF_energy_after
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i_it +=1
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if(i_it > n_it_scf_max)exit
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@ -28,6 +32,6 @@ program scf_iteration
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endif
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mo_label = "Canonical"
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TOUCH mo_label mo_coef
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! call save_mos
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call save_mos
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end
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@ -2,3 +2,17 @@
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MOGuess Module
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==============
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
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@ -1,114 +0,0 @@
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!TODO Ecrire un cholesky avec bitmask
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subroutine localize_mos(mask, nint)
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implicit none
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use bitmasks
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integer, intent(in) :: nint
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integer(bit_kind), intent(in) :: mask(nint)
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integer :: i,j,k,l
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double precision, allocatable :: DM(:,:)
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double precision, allocatable :: mo_coef_new(:,:), R(:,:)
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integer :: n
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: DM, mo_coef_new, R
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integer :: rank
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integer, parameter :: n_core = 2
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allocate(R(mo_tot_num,mo_tot_num))
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allocate(DM(ao_num_align,ao_num))
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allocate(mo_coef_new(ao_num_align,mo_tot_num))
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n = ao_num
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mo_coef_new = mo_coef
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BEGIN_TEMPLATE
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DM = 0.d0
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if ($START < $END) then
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do k=$START, $END
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do j=1,n
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!DEC$ VECTOR ALIGNED
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do i=1,n
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DM(i,j) += mo_coef_new(i,k)*mo_coef_new(j,k)
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enddo
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enddo
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enddo
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call cholesky_mo(n,$END-$START+1,DM,mo_coef_new(1,$START),size(mo_coef_new,1),-1.d0,rank)
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endif
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SUBST [ START, END ]
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1 ; n_core ;;
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END_TEMPLATE
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deallocate(DM)
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call find_rotation(mo_coef,ao_num_align,mo_coef_new,ao_num,R,mo_tot_num)
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mo_coef = mo_coef_new
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deallocate(mo_coef_new)
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double precision,allocatable :: mo_energy_new(:)
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integer, allocatable :: iorder(:)
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allocate(mo_energy_new(mo_tot_num),iorder(mo_tot_num))
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do i=1,mo_tot_num
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iorder(i) = i
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mo_energy_new(i) = 0.d0
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do k=1,mo_tot_num
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mo_energy_new(i) += R(k,i)*R(k,i)*mo_energy(k)
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enddo
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enddo
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mo_energy = mo_energy_new
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call dsort(mo_energy(1),iorder(1),n_core)
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allocate (mo_coef_new(ao_num_align,mo_tot_num))
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mo_coef_new = mo_coef
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do j=1,mo_tot_num
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do i=1,ao_num
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mo_coef(i,j) = mo_coef_new(i,iorder(j))
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enddo
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enddo
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deallocate (mo_coef_new,R)
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deallocate(mo_energy_new,iorder)
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mo_label = 'localized'
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SOFT_TOUCH mo_coef mo_energy mo_label
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end
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subroutine cholesky_mo(n,m,P,C,LDC,tol_in,rank)
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implicit none
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integer, intent(in) :: n,m, LDC
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double precision, intent(in) :: P(LDC,n)
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double precision, intent(out) :: C(LDC,m)
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double precision, intent(in) :: tol_in
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integer, intent(out) :: rank
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integer :: info
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integer :: i,k
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integer :: ipiv(n)
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double precision:: tol
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double precision, allocatable :: W(:,:), work(:)
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!DEC$ ATTRIBUTES ALIGN: 32 :: W
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!DEC$ ATTRIBUTES ALIGN: 32 :: work
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!DEC$ ATTRIBUTES ALIGN: 32 :: ipiv
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allocate(W(LDC,n),work(2*n))
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tol=tol_in
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info = 0
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do i=1,n
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do k=1,i
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W(i,k) = P(i,k)
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enddo
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do k=i+1,n
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W(i,k) = 0.
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enddo
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enddo
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call DPSTRF('L', n, W, LDC, ipiv, rank, tol, work, info )
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do i=1,n
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do k=1,min(m,rank)
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C(ipiv(i),k) = W(i,k)
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enddo
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enddo
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deallocate(W,work)
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end
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