mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-25 22:52:15 +02:00
qp_root tmp directory
This commit is contained in:
parent
8d5cb6dcad
commit
b0515ac93e
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@ -18,7 +18,9 @@ p = re.compile(ur'-I IRPF90_temp/\S*\s+')
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mod = re.compile(ur'module\s+(?P<mod>\S+).+end\s?module\s+(?P=mod)?',
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re.MULTILINE | re.IGNORECASE)
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TMPDIR = "/tmp/qp_compiler/"
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tmpdir_root = os.environ.get("TMPDIR",failobj="/dev/shm")
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TMPDIR = os.path.join(tmpdir_root,os.environ["USER"],"qp_compiler")
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def return_filename_to_cache(command):
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@ -67,7 +69,7 @@ def cache_utility(command):
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# Create temp directory
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try:
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os.mkdir("/tmp/qp_compiler/")
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os.makedirs(TMPDIR)
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except OSError:
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pass
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@ -69,7 +69,7 @@ if __name__ == '__main__':
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m_instance = ModuleHandler(l_repository)
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for module in m_instance.l_module:
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for module in sorted(m_instance.l_module):
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print "* {0}".format(module)
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elif arguments["create"]:
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@ -143,6 +143,10 @@ if __name__ == '__main__':
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for module_to_cp in l_module_to_cp:
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src = os.path.join(qp_root_plugin, module_to_cp)
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des = os.path.join(qp_root_src, module_to_cp)
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os.symlink(src, des)
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try:
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os.symlink(src, des)
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except OSError:
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print "Your src directory is broken. Please remove %s"%des
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raise
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print "Done"
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print "You can now compile as usual"
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5
src/DensityFit/.gitignore
vendored
5
src/DensityFit/.gitignore
vendored
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@ -1,5 +0,0 @@
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IRPF90_temp/
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IRPF90_man/
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irpf90.make
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irpf90_entities
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tags
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@ -1 +0,0 @@
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AOs Pseudo
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@ -1,82 +0,0 @@
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=================
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DensityFit Module
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=================
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In this module, the basis of all the products of atomic orbitals is built.
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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`aux_basis_coef <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L94>`_
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Exponents and coefficients of the auxiliary basis
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`aux_basis_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L37>`_
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Exponents of the auxiliary basis
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`aux_basis_expo <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L93>`_
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Exponents and coefficients of the auxiliary basis
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`aux_basis_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L36>`_
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Exponents of the auxiliary basis
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`aux_basis_four_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/overlap.irp.f#L1>`_
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\int \chi_i(r) \chi_j(r) \chi_k(r) \chi_l(r) dr
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`aux_basis_idx <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L20>`_
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aux_basis_idx(k) -> i,j
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`aux_basis_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L40>`_
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Exponents of the auxiliary basis
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`aux_basis_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L2>`_
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Number of auxiliary basis functions
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`aux_basis_num_8 <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L3>`_
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Number of auxiliary basis functions
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`aux_basis_num_sqrt <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L1>`_
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Number of auxiliary basis functions
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`aux_basis_overlap_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L69>`_
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Auxiliary basis set
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`aux_basis_power <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L39>`_
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Exponents of the auxiliary basis
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`aux_basis_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L38>`_
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Exponents of the auxiliary basis
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`aux_basis_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L111>`_
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= ao_prim_num_max
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`save_aux_basis <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L120>`_
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Undocumented
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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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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
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@ -1,12 +0,0 @@
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aux_basis
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aux_basis_num integer
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aux_basis_num_sqrt integer
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aux_basis_idx integer (2,aux_basis_aux_basis_num)
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aux_basis_prim_num integer (aux_basis_aux_basis_num_sqrt)
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aux_basis_nucl integer (aux_basis_aux_basis_num_sqrt)
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aux_basis_power integer (aux_basis_aux_basis_num_sqrt,3)
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aux_basis_prim_num_max integer = maxval(aux_basis_aux_basis_prim_num)
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aux_basis_coef double precision (aux_basis_aux_basis_num_sqrt,aux_basis_aux_basis_prim_num_max)
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aux_basis_expo double precision (aux_basis_aux_basis_num_sqrt,aux_basis_aux_basis_prim_num_max)
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@ -1,130 +0,0 @@
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BEGIN_PROVIDER [ integer, aux_basis_num_sqrt ]
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&BEGIN_PROVIDER [ integer, aux_basis_num ]
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&BEGIN_PROVIDER [ integer, aux_basis_num_8 ]
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implicit none
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BEGIN_DOC
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! Number of auxiliary basis functions
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END_DOC
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integer :: align_double
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if (do_pseudo) then
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! aux_basis_num_sqrt = ao_num + ao_pseudo_num
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aux_basis_num_sqrt = ao_num
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else
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endif
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aux_basis_num = aux_basis_num_sqrt * (aux_basis_num_sqrt+1)/2
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aux_basis_num_8 = align_double(aux_basis_num)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, aux_basis_idx, (2,aux_basis_num) ]
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implicit none
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BEGIN_DOC
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! aux_basis_idx(k) -> i,j
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END_DOC
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integer :: i,j,k
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k=0
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do j=1,aux_basis_num_sqrt
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do i=1,j
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k = k+1
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aux_basis_idx(1,k) = i
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aux_basis_idx(2,k) = j
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, aux_basis_expo_transp, (ao_prim_num_max_align,aux_basis_num_sqrt) ]
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&BEGIN_PROVIDER [ double precision, aux_basis_coef_transp, (ao_prim_num_max_align,aux_basis_num_sqrt) ]
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&BEGIN_PROVIDER [ integer, aux_basis_prim_num, (aux_basis_num_sqrt) ]
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&BEGIN_PROVIDER [ integer, aux_basis_power, (aux_basis_num_sqrt,3) ]
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&BEGIN_PROVIDER [ integer, aux_basis_nucl, (aux_basis_num_sqrt) ]
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implicit none
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BEGIN_DOC
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! Exponents of the auxiliary basis
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END_DOC
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integer :: i,j
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do j=1,ao_num
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do i=1,ao_prim_num_max
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aux_basis_expo_transp(i,j) = ao_expo_ordered_transp(i,j)
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aux_basis_coef_transp(i,j) = ao_coef_normalized_ordered_transp(i,j)
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enddo
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enddo
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do i=1,ao_num
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aux_basis_prim_num(i) = ao_prim_num(i)
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aux_basis_nucl(i) = ao_nucl(i)
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aux_basis_power(i,1:3) = ao_power(i,1:3)
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enddo
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! do j=1,ao_pseudo_num
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! aux_basis_expo_transp(1,ao_num+j) = 0.5d0*pseudo_ao_expo(j)
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! aux_basis_coef_transp(1,ao_num+j) = 1.d0
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! aux_basis_power(ao_num+j,1:3) = 0
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! aux_basis_prim_num(ao_num+j) = 1
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! aux_basis_nucl(ao_num+j) = pseudo_ao_nucl(j)
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! enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, aux_basis_overlap_matrix, (aux_basis_num_8,aux_basis_num) ]
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implicit none
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BEGIN_DOC
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! Auxiliary basis set
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END_DOC
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integer :: m,n,i,j,k,l
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double precision :: aux_basis_four_overlap
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aux_basis_overlap_matrix(1,1) = aux_basis_four_overlap(1,1,1,1)
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!$OMP PARALLEL DO PRIVATE(i,j,k,l,m,n) SCHEDULE(GUIDED)
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do m=1,aux_basis_num
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i = aux_basis_idx(1,m)
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j = aux_basis_idx(2,m)
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do n=1,m
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k = aux_basis_idx(1,n)
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l = aux_basis_idx(2,n)
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aux_basis_overlap_matrix(m,n) = aux_basis_four_overlap(i,j,k,l)
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aux_basis_overlap_matrix(n,m) = aux_basis_overlap_matrix(m,n)
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, aux_basis_expo, (aux_basis_num_sqrt,aux_basis_prim_num_max) ]
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&BEGIN_PROVIDER [ double precision, aux_basis_coef, (aux_basis_num_sqrt,aux_basis_prim_num_max) ]
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implicit none
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BEGIN_DOC
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! Exponents and coefficients of the auxiliary basis
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END_DOC
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integer :: i,j
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aux_basis_expo = 0.d0
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aux_basis_coef = 0.d0
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do j=1,aux_basis_num_sqrt
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do i=1,aux_basis_prim_num(j)
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aux_basis_expo(j,i) = aux_basis_expo_transp(i,j)
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aux_basis_coef(j,i) = aux_basis_coef_transp(i,j)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, aux_basis_prim_num_max ]
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implicit none
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BEGIN_DOC
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! = ao_prim_num_max
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END_DOC
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aux_basis_prim_num_max = ao_prim_num_max
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END_PROVIDER
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subroutine save_aux_basis
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implicit none
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call ezfio_set_aux_basis_aux_basis_num(aux_basis_num)
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call ezfio_set_aux_basis_aux_basis_num_sqrt(aux_basis_num_sqrt)
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call ezfio_set_aux_basis_aux_basis_idx(aux_basis_idx)
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call ezfio_set_aux_basis_aux_basis_prim_num(aux_basis_prim_num)
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call ezfio_set_aux_basis_aux_basis_nucl(aux_basis_nucl)
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call ezfio_set_aux_basis_aux_basis_power(aux_basis_power)
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call ezfio_set_aux_basis_aux_basis_coef(aux_basis_coef)
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call ezfio_set_aux_basis_aux_basis_expo(aux_basis_expo)
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end
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@ -1,66 +0,0 @@
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double precision function aux_basis_four_overlap(i,j,k,l)
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implicit none
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BEGIN_DOC
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! \int \chi_i(r) \chi_j(r) \chi_k(r) \chi_l(r) dr
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END_DOC
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integer,intent(in) :: i,j,k,l
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integer :: p,q,r,s
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double precision :: I_center(3),J_center(3),K_center(3),L_center(3)
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integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3)
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double precision :: overlap_x,overlap_y,overlap_z, overlap
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include 'Utils/constants.include.F'
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double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
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double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
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integer :: iorder_p(3), iorder_q(3)
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dim1 = n_pt_max_integrals
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num_i = aux_basis_nucl(i)
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num_j = aux_basis_nucl(j)
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num_k = aux_basis_nucl(k)
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num_l = aux_basis_nucl(l)
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aux_basis_four_overlap = 0.d0
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do p = 1, 3
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I_power(p) = aux_basis_power(i,p)
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J_power(p) = aux_basis_power(j,p)
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K_power(p) = aux_basis_power(k,p)
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L_power(p) = aux_basis_power(l,p)
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I_center(p) = nucl_coord(num_i,p)
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J_center(p) = nucl_coord(num_j,p)
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K_center(p) = nucl_coord(num_k,p)
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L_center(p) = nucl_coord(num_l,p)
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enddo
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do p = 1, aux_basis_prim_num(i)
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double precision :: coef1
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coef1 = aux_basis_coef_transp(p,i)
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do q = 1, aux_basis_prim_num(j)
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call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,&
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aux_basis_expo_transp(p,i),aux_basis_expo_transp(q,j), &
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I_power,J_power,I_center,J_center,dim1)
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double precision :: coef2
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coef2 = coef1*aux_basis_coef_transp(q,j)*fact_p
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do r = 1, aux_basis_prim_num(k)
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double precision :: coef3
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coef3 = coef2*aux_basis_coef_transp(r,k)
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do s = 1, aux_basis_prim_num(l)
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double precision :: general_primitive_integral
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call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q, &
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aux_basis_expo_transp(r,k),aux_basis_expo_transp(s,l), &
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K_power,L_power,K_center,L_center,dim1)
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double precision :: coef4
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coef4 = coef3*aux_basis_coef_transp(s,l)*fact_q
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call overlap_gaussian_xyz(P_center,Q_center,pp,qq,iorder_p,iorder_q,overlap_x,overlap_y,overlap_z,overlap,dim1)
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aux_basis_four_overlap += coef4 * overlap
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enddo ! s
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enddo ! r
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enddo ! q
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enddo ! p
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end
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! TODO : Schwartz acceleration
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