mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Corrected OpenMP bugs
This commit is contained in:
parent
6a9ebb343b
commit
54d0f4161e
@ -95,18 +95,14 @@ def update_needed(data):
|
|||||||
|
|
||||||
return data
|
return data
|
||||||
|
|
||||||
import subprocess
|
import os
|
||||||
|
|
||||||
def git_add():
|
def git_add():
|
||||||
"""Executes:
|
"""Executes:
|
||||||
git add README.rst
|
git add README.rst
|
||||||
if git is present on the machine."""
|
if git is present on the machine."""
|
||||||
command = "git add "+README
|
command = "git add "+README
|
||||||
|
os.system(command+" &> /dev/null")
|
||||||
try:
|
|
||||||
subprocess.call(command.split())
|
|
||||||
except OSError:
|
|
||||||
pass
|
|
||||||
|
|
||||||
|
|
||||||
def main():
|
def main():
|
||||||
|
@ -94,7 +94,7 @@ END_PROVIDER
|
|||||||
double precision :: ao_bielec_integral
|
double precision :: ao_bielec_integral
|
||||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_ints_idx, ao_ints_val
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_ints_idx, ao_ints_val
|
||||||
if (do_direct_integrals) then
|
if (do_direct_integrals) then
|
||||||
PROVIDE all_utils
|
PROVIDE all_utils ao_overlap_abs ao_integrals_threshold
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
!$OMP PRIVATE(i,j,l,k1,k,integral) &
|
!$OMP PRIVATE(i,j,l,k1,k,integral) &
|
||||||
!$OMP SHARED(ao_num,Fock_matrix_alpha_ao,ao_mono_elec_integral,&
|
!$OMP SHARED(ao_num,Fock_matrix_alpha_ao,ao_mono_elec_integral,&
|
||||||
@ -107,6 +107,7 @@ END_PROVIDER
|
|||||||
Fock_matrix_beta_ao (i,j) = ao_mono_elec_integral(i,j)
|
Fock_matrix_beta_ao (i,j) = ao_mono_elec_integral(i,j)
|
||||||
do l=1,ao_num
|
do l=1,ao_num
|
||||||
do k=1,ao_num
|
do k=1,ao_num
|
||||||
|
PROVIDE HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
|
||||||
if ((abs(HF_density_matrix_ao_alpha(k,l)) > 1.d-9).or. &
|
if ((abs(HF_density_matrix_ao_alpha(k,l)) > 1.d-9).or. &
|
||||||
(abs(HF_density_matrix_ao_beta (k,l)) > 1.d-9)) then
|
(abs(HF_density_matrix_ao_beta (k,l)) > 1.d-9)) then
|
||||||
integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta (k,l)) * ao_bielec_integral(k,l,i,j)
|
integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta (k,l)) * ao_bielec_integral(k,l,i,j)
|
||||||
@ -207,3 +208,12 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot
|
|||||||
deallocate(T)
|
deallocate(T)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, HF_energy ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Hartree-Fock energy
|
||||||
|
END_DOC
|
||||||
|
HF_energy = nuclear_repulsion + ref_bitmask_energy
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
@ -1,20 +1,20 @@
|
|||||||
subroutine diagonalize_fock()
|
BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (mo_tot_num) ]
|
||||||
implicit none
|
&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Diagonal Fock matrix in the MO basis
|
||||||
|
END_DOC
|
||||||
|
|
||||||
double precision, allocatable :: mo_coef_new(:,:), R(:,:),eigvalues(:)
|
double precision, allocatable :: R(:,:)
|
||||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: R
|
||||||
|
|
||||||
allocate(R(size(Fock_matrix_mo,1),mo_tot_num))
|
allocate(R(mo_tot_num_align,mo_tot_num))
|
||||||
allocate(mo_coef_new(ao_num_align,mo_tot_num),eigvalues(mo_tot_num))
|
|
||||||
mo_coef_new = mo_coef
|
|
||||||
|
|
||||||
call lapack_diag(eigvalues,R,Fock_matrix_mo,size(Fock_matrix_mo,1),mo_tot_num)
|
call lapack_diag(diagonal_Fock_matrix_mo,R,Fock_matrix_mo,size(Fock_matrix_mo,1),&
|
||||||
|
mo_tot_num)
|
||||||
|
|
||||||
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))
|
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num,1.d0,mo_coef,size(mo_coef,1),&
|
||||||
deallocate(mo_coef_new,R,eigvalues)
|
R,size(R,1),0.d0,eigenvectors_Fock_matrix_mo,size(eigenvectors_Fock_matrix_mo,1))
|
||||||
|
deallocate(R)
|
||||||
mo_label = "Canonical"
|
END_PROVIDER
|
||||||
SOFT_TOUCH mo_coef mo_label
|
|
||||||
call clear_mo_map
|
|
||||||
end
|
|
||||||
|
|
||||||
|
@ -5,16 +5,20 @@ program scf_iteration
|
|||||||
double precision :: E0
|
double precision :: E0
|
||||||
integer :: i_it
|
integer :: i_it
|
||||||
|
|
||||||
E0 = ref_bitmask_energy + nuclear_repulsion
|
E0 = HF_energy
|
||||||
i_it = 0
|
i_it = 0
|
||||||
n_it_scf_max = 100
|
n_it_scf_max = 100
|
||||||
SCF_energy_before = huge(1.d0)
|
SCF_energy_before = huge(1.d0)
|
||||||
SCF_energy_after = E0
|
SCF_energy_after = E0
|
||||||
print *, E0
|
print *, E0
|
||||||
do while (dabs(SCF_energy_before - SCF_energy_after) > thresh_SCF)
|
mo_label = "Canonical"
|
||||||
|
thresh_SCF = 1.d-10
|
||||||
|
do while (i_it < 10 .or. dabs(SCF_energy_before - SCF_energy_after) > thresh_SCF)
|
||||||
SCF_energy_before = SCF_energy_after
|
SCF_energy_before = SCF_energy_after
|
||||||
call diagonalize_fock()
|
mo_coef = eigenvectors_Fock_matrix_mo
|
||||||
SCF_energy_after = ref_bitmask_energy + nuclear_repulsion
|
TOUCH mo_coef mo_label
|
||||||
|
call clear_mo_map
|
||||||
|
SCF_energy_after = HF_energy
|
||||||
print*,SCF_energy_after
|
print*,SCF_energy_after
|
||||||
i_it +=1
|
i_it +=1
|
||||||
if(i_it > n_it_scf_max)exit
|
if(i_it > n_it_scf_max)exit
|
||||||
@ -28,6 +32,6 @@ program scf_iteration
|
|||||||
endif
|
endif
|
||||||
mo_label = "Canonical"
|
mo_label = "Canonical"
|
||||||
TOUCH mo_label mo_coef
|
TOUCH mo_label mo_coef
|
||||||
! call save_mos
|
call save_mos
|
||||||
|
|
||||||
end
|
end
|
||||||
|
@ -2,3 +2,17 @@
|
|||||||
MOGuess Module
|
MOGuess Module
|
||||||
==============
|
==============
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
|
||||||
|
.. Do not edit this section. It was auto-generated from the
|
||||||
|
.. NEEDED_MODULES file.
|
||||||
|
|
||||||
|
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||||
|
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||||
|
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||||
|
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||||
|
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||||
|
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||||
|
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||||
|
|
||||||
|
@ -1,114 +0,0 @@
|
|||||||
!TODO Ecrire un cholesky avec bitmask
|
|
||||||
|
|
||||||
|
|
||||||
subroutine localize_mos(mask, nint)
|
|
||||||
implicit none
|
|
||||||
use bitmasks
|
|
||||||
integer, intent(in) :: nint
|
|
||||||
integer(bit_kind), intent(in) :: mask(nint)
|
|
||||||
integer :: i,j,k,l
|
|
||||||
double precision, allocatable :: DM(:,:)
|
|
||||||
double precision, allocatable :: mo_coef_new(:,:), R(:,:)
|
|
||||||
integer :: n
|
|
||||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: DM, mo_coef_new, R
|
|
||||||
integer :: rank
|
|
||||||
integer, parameter :: n_core = 2
|
|
||||||
|
|
||||||
allocate(R(mo_tot_num,mo_tot_num))
|
|
||||||
allocate(DM(ao_num_align,ao_num))
|
|
||||||
allocate(mo_coef_new(ao_num_align,mo_tot_num))
|
|
||||||
n = ao_num
|
|
||||||
mo_coef_new = mo_coef
|
|
||||||
|
|
||||||
BEGIN_TEMPLATE
|
|
||||||
DM = 0.d0
|
|
||||||
if ($START < $END) then
|
|
||||||
do k=$START, $END
|
|
||||||
do j=1,n
|
|
||||||
!DEC$ VECTOR ALIGNED
|
|
||||||
do i=1,n
|
|
||||||
DM(i,j) += mo_coef_new(i,k)*mo_coef_new(j,k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
call cholesky_mo(n,$END-$START+1,DM,mo_coef_new(1,$START),size(mo_coef_new,1),-1.d0,rank)
|
|
||||||
endif
|
|
||||||
SUBST [ START, END ]
|
|
||||||
1 ; n_core ;;
|
|
||||||
END_TEMPLATE
|
|
||||||
|
|
||||||
deallocate(DM)
|
|
||||||
call find_rotation(mo_coef,ao_num_align,mo_coef_new,ao_num,R,mo_tot_num)
|
|
||||||
mo_coef = mo_coef_new
|
|
||||||
deallocate(mo_coef_new)
|
|
||||||
|
|
||||||
double precision,allocatable :: mo_energy_new(:)
|
|
||||||
integer, allocatable :: iorder(:)
|
|
||||||
allocate(mo_energy_new(mo_tot_num),iorder(mo_tot_num))
|
|
||||||
|
|
||||||
do i=1,mo_tot_num
|
|
||||||
iorder(i) = i
|
|
||||||
mo_energy_new(i) = 0.d0
|
|
||||||
do k=1,mo_tot_num
|
|
||||||
mo_energy_new(i) += R(k,i)*R(k,i)*mo_energy(k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
mo_energy = mo_energy_new
|
|
||||||
call dsort(mo_energy(1),iorder(1),n_core)
|
|
||||||
allocate (mo_coef_new(ao_num_align,mo_tot_num))
|
|
||||||
mo_coef_new = mo_coef
|
|
||||||
do j=1,mo_tot_num
|
|
||||||
do i=1,ao_num
|
|
||||||
mo_coef(i,j) = mo_coef_new(i,iorder(j))
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
deallocate (mo_coef_new,R)
|
|
||||||
deallocate(mo_energy_new,iorder)
|
|
||||||
mo_label = 'localized'
|
|
||||||
|
|
||||||
SOFT_TOUCH mo_coef mo_energy mo_label
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine cholesky_mo(n,m,P,C,LDC,tol_in,rank)
|
|
||||||
implicit none
|
|
||||||
integer, intent(in) :: n,m, LDC
|
|
||||||
double precision, intent(in) :: P(LDC,n)
|
|
||||||
double precision, intent(out) :: C(LDC,m)
|
|
||||||
double precision, intent(in) :: tol_in
|
|
||||||
integer, intent(out) :: rank
|
|
||||||
|
|
||||||
integer :: info
|
|
||||||
integer :: i,k
|
|
||||||
integer :: ipiv(n)
|
|
||||||
double precision:: tol
|
|
||||||
double precision, allocatable :: W(:,:), work(:)
|
|
||||||
!DEC$ ATTRIBUTES ALIGN: 32 :: W
|
|
||||||
!DEC$ ATTRIBUTES ALIGN: 32 :: work
|
|
||||||
!DEC$ ATTRIBUTES ALIGN: 32 :: ipiv
|
|
||||||
|
|
||||||
allocate(W(LDC,n),work(2*n))
|
|
||||||
tol=tol_in
|
|
||||||
|
|
||||||
info = 0
|
|
||||||
do i=1,n
|
|
||||||
do k=1,i
|
|
||||||
W(i,k) = P(i,k)
|
|
||||||
enddo
|
|
||||||
do k=i+1,n
|
|
||||||
W(i,k) = 0.
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
call DPSTRF('L', n, W, LDC, ipiv, rank, tol, work, info )
|
|
||||||
do i=1,n
|
|
||||||
do k=1,min(m,rank)
|
|
||||||
C(ipiv(i),k) = W(i,k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
deallocate(W,work)
|
|
||||||
end
|
|
||||||
|
|
Loading…
Reference in New Issue
Block a user