diff --git a/plugins/Hartree_Fock/.gitignore b/plugins/Hartree_Fock/.gitignore index c6be1d0d..dbafb30b 100644 --- a/plugins/Hartree_Fock/.gitignore +++ b/plugins/Hartree_Fock/.gitignore @@ -6,7 +6,6 @@ tags irpf90.make Makefile Makefile.depend -build.ninja .ninja_log .ninja_deps ezfio_interface.irp.f diff --git a/src/AO_Basis/EZFIO.cfg b/src/AO_Basis/EZFIO.cfg index 6ace9e9a..4cb3b390 100644 --- a/src/AO_Basis/EZFIO.cfg +++ b/src/AO_Basis/EZFIO.cfg @@ -10,41 +10,41 @@ interface: ezfio, provider [ao_prim_num] type: integer -doc: number of prim -size: ao_basis.ao_num -interface: ezfio +doc: Number of primitives per atomic orbital +size: (ao_basis.ao_num) +interface: ezfio, provider [ao_prim_num_max] type: integer -doc: number of power +doc: number of primitive maximun default: =maxval(ao_basis.ao_prim_num) interface: ezfio [ao_nucl] type: integer -doc: number of prim -size: ao_basis.ao_num -interface: ezfio +doc: Index of the nuclei on which the ao is centered +size: (ao_basis.ao_num) +interface: ezfio, provider [ao_power] type: integer -doc: number of power +doc: power for each dimension for each ao_basis size: (ao_basis.ao_num,3) -interface: ezfio +interface: ezfio, provider [ao_coef] type: double precision -doc: number of power +doc: AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs. size: (ao_basis.ao_num,ao_basis.ao_prim_num_max) -interface: ezfio +interface: ezfio, provider [ao_expo] type: double precision -doc: number of power +doc: expo for each primitive of each ao_basis size: (ao_basis.ao_num,ao_basis.ao_prim_num_max) -interface: ezfio +interface: ezfio, provider [ao_md5] type: character*(32) -doc: number of power -interface: ezfio \ No newline at end of file +doc: MD5 key characteristic of the AO basis +interface: ezfio, provider \ No newline at end of file diff --git a/src/AO_Basis/README.rst b/src/AO_Basis/README.rst index ec73b14f..4a1aa1ef 100644 --- a/src/AO_Basis/README.rst +++ b/src/AO_Basis/README.rst @@ -46,56 +46,55 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`ao_coef `_ - AO Coefficients, read from input. Those should not be used directly, as - the MOs are expressed on the basis of **normalized** AOs. +`ao_coef `_ + AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs. -`ao_coef_normalized `_ +`ao_coef_normalized `_ Coefficients including the AO normalization -`ao_coef_normalized_ordered `_ +`ao_coef_normalized_ordered `_ Sorted primitives to accelerate 4 index MO transformation -`ao_coef_normalized_ordered_transp `_ +`ao_coef_normalized_ordered_transp `_ Transposed ao_coef_normalized_ordered -`ao_expo `_ - AO Exponents read from input +`ao_expo `_ + expo for each primitive of each ao_basis -`ao_expo_ordered `_ +`ao_expo_ordered `_ Sorted primitives to accelerate 4 index MO transformation -`ao_expo_ordered_transp `_ +`ao_expo_ordered_transp `_ Transposed ao_expo_ordered -`ao_l `_ +`ao_l `_ ao_l = l value of the AO: a+b+c in x^a y^b z^c -`ao_l_char `_ +`ao_l_char `_ ao_l = l value of the AO: a+b+c in x^a y^b z^c -`ao_l_char_space `_ +`ao_l_char_space `_ Undocumented -`ao_md5 `_ +`ao_md5 `_ MD5 key characteristic of the AO basis -`ao_nucl `_ +`ao_nucl `_ Index of the nuclei on which the ao is centered -`ao_num `_ +`ao_num `_ number of ao @@ -128,27 +127,27 @@ Documentation :math:`\int \chi_i(r) \chi_j(r) dr)` -`ao_power `_ - Powers of x,y and z read from input +`ao_power `_ + power for each dimension for each ao_basis -`ao_prim_num `_ +`ao_prim_num `_ Number of primitives per atomic orbital -`ao_prim_num_max `_ +`ao_prim_num_max `_ Undocumented -`ao_prim_num_max_align `_ - Undocumented +`ao_prim_num_max_align `_ + Number of primitives per atomic orbital aligned -`l_to_charater `_ +`l_to_charater `_ character corresponding to the "L" value of an AO orbital -`n_aos_max `_ +`n_aos_max `_ Number of AOs per atom @@ -160,21 +159,21 @@ Documentation Undocumented -`nucl_aos `_ +`nucl_aos `_ List of AOs attached on each atom -`nucl_list_shell_aos `_ +`nucl_list_shell_aos `_ Index of the shell type Aos and of the corresponding Aos Per convention, for P,D,F and G AOs, we take the index of the AO with the the corresponding power in the "X" axis -`nucl_n_aos `_ +`nucl_n_aos `_ Number of AOs per atom -`nucl_num_shell_aos `_ +`nucl_num_shell_aos `_ Index of the shell type Aos and of the corresponding Aos Per convention, for P,D,F and G AOs, we take the index of the AO with the the corresponding power in the "X" axis diff --git a/src/AO_Basis/aos.irp.f b/src/AO_Basis/aos.irp.f index b990e7c2..27a79b4f 100644 --- a/src/AO_Basis/aos.irp.f +++ b/src/AO_Basis/aos.irp.f @@ -7,72 +7,17 @@ BEGIN_PROVIDER [ integer, ao_num_align ] integer :: align_double ao_num_align = align_double(ao_num) -END_PROVIDER - -BEGIN_PROVIDER [ integer, ao_power, (ao_num_align,3) ] - implicit none - BEGIN_DOC - ! Powers of x,y and z read from input - END_DOC - PROVIDE ezfio_filename - - integer :: i,j,k - integer, allocatable :: ibuffer(:,:) - allocate ( ibuffer(ao_num,3) ) - ibuffer = 0 - call ezfio_get_ao_basis_ao_power(ibuffer) - ao_power = 0 - do j = 1, 3 - do i = 1, ao_num - ao_power(i,j) = ibuffer(i,j) - enddo - enddo - deallocate(ibuffer) - -END_PROVIDER +END_PROVIDER -BEGIN_PROVIDER [ double precision, ao_expo, (ao_num_align,ao_prim_num_max) ] - implicit none - BEGIN_DOC - ! AO Exponents read from input - END_DOC - PROVIDE ezfio_filename - - double precision, allocatable :: buffer(:,:) - allocate ( buffer(ao_num,ao_prim_num_max) ) - integer :: i,j,k - ao_expo = 0.d0 - buffer = 0.d0 - call ezfio_get_ao_basis_ao_expo(buffer) - do j = 1, ao_prim_num_max - do i = 1, ao_num - ao_expo(i,j) = buffer(i,j) - enddo - enddo - deallocate(buffer) -END_PROVIDER - -BEGIN_PROVIDER [ double precision, ao_coef, (ao_num_align,ao_prim_num_max) ] - implicit none - BEGIN_DOC - ! AO Coefficients, read from input. Those should not be used directly, as - ! the MOs are expressed on the basis of **normalized** AOs. - END_DOC - PROVIDE ezfio_filename - - double precision, allocatable :: buffer(:,:) - allocate ( buffer(ao_num,ao_prim_num_max) ) - integer :: i,j,k - ao_coef = 0.d0 - buffer = 0.d0 - call ezfio_get_ao_basis_ao_coef(buffer) - do j = 1, ao_prim_num_max - do i = 1, ao_num - ao_coef(i,j) = buffer(i,j) - enddo - enddo - deallocate(buffer) -END_PROVIDER + BEGIN_PROVIDER [ integer, ao_prim_num_max ] +&BEGIN_PROVIDER [ integer, ao_prim_num_max_align ] + implicit none + ao_prim_num_max = 0 + PROVIDE ezfio_filename + call ezfio_get_ao_basis_ao_prim_num_max(ao_prim_num_max) + integer :: align_double + ao_prim_num_max_align = align_double(ao_prim_num_max) + END_PROVIDER BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num_max) ] implicit none @@ -151,7 +96,6 @@ BEGIN_PROVIDER [ double precision, ao_expo_ordered_transp, (ao_prim_num_max_alig END_PROVIDER - BEGIN_PROVIDER [ integer, ao_l, (ao_num) ] &BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ] implicit none @@ -165,49 +109,17 @@ END_PROVIDER enddo END_PROVIDER - - -BEGIN_PROVIDER [ integer, ao_prim_num, (ao_num_align) ] +BEGIN_PROVIDER [ integer, ao_prim_num_max_align ] implicit none - BEGIN_DOC -! Number of primitives per atomic orbital +! Number of primitives per atomic orbital aligned END_DOC - ao_prim_num = 0 - PROVIDE ezfio_filename - call ezfio_get_ao_basis_ao_prim_num(ao_prim_num) - integer :: i - character*(80) :: message - do i=1,ao_num - if (ao_prim_num(i) <= 0) then - write(message,'(A,I6,A)') 'Number of primitives of contraction ',i,' should be > 0' - print *, message - stop - endif - enddo - -END_PROVIDER - - BEGIN_PROVIDER [ integer, ao_prim_num_max ] -&BEGIN_PROVIDER [ integer, ao_prim_num_max_align ] - implicit none - ao_prim_num_max = 0 - PROVIDE ezfio_filename - call ezfio_get_ao_basis_ao_prim_num_max(ao_prim_num_max) integer :: align_double ao_prim_num_max_align = align_double(ao_prim_num_max) - END_PROVIDER - -BEGIN_PROVIDER [ integer, ao_nucl, (ao_num)] - BEGIN_DOC -! Index of the nuclei on which the ao is centered - END_DOC - implicit none - PROVIDE ezfio_filename - call ezfio_get_ao_basis_ao_nucl(ao_nucl) END_PROVIDER + BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)] BEGIN_DOC ! character corresponding to the "L" value of an AO orbital @@ -392,13 +304,3 @@ BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ] ao_l_char_space(i) = give_ao_character_space enddo END_PROVIDER - -BEGIN_PROVIDER [ character*(32), ao_md5 ] - BEGIN_DOC -! MD5 key characteristic of the AO basis - END_DOC - implicit none - PROVIDE ezfio_filename - call ezfio_get_ao_basis_ao_md5(ao_md5) -END_PROVIDER - diff --git a/src/Determinants/.gitignore b/src/Determinants/.gitignore index 15afac51..d845043c 100644 --- a/src/Determinants/.gitignore +++ b/src/Determinants/.gitignore @@ -24,6 +24,5 @@ guess_singlet truncate_wf save_natorb program_initial_determinants -save_for_casino det_svd guess_doublet \ No newline at end of file