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https://github.com/LCPQ/quantum_package
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Fixed compilation
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@ -4,7 +4,7 @@ subroutine save_erf_bi_elec_integrals_ao
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PROVIDE ao_bielec_integrals_erf_in_map
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call ezfio_set_work_empty(.False.)
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call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
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call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read")
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call ezfio_set_ao_two_e_integrals_disk_access_ao_integrals('Read')
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end
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subroutine save_erf_bielec_ints_ao_into_ints_ao
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@ -13,6 +13,6 @@ subroutine save_erf_bielec_ints_ao_into_ints_ao
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PROVIDE ao_bielec_integrals_erf_in_map
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call ezfio_set_work_empty(.False.)
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call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_erf_map)
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call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read")
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call ezfio_set_ao_two_e_integrals_disk_access_ao_integrals('Read')
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end
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@ -416,7 +416,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
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if (write_ao_integrals.and.mpi_master) then
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call ezfio_set_work_empty(.False.)
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call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
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call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read")
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call ezfio_set_ao_two_e_integrals_disk_access_ao_integrals('Read')
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endif
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END_PROVIDER
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@ -585,7 +585,7 @@ end
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double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
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implicit none
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BEGIN_DOC
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! ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
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! ATOMIC PRIMTIVE two-electron integral between the 4 primitives ::
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! primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
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! primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
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! primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
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@ -712,7 +712,7 @@ end
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recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt)
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BEGIN_DOC
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! recursive function involved in the bielectronic integral
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! recursive function involved in the two-electron integral
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END_DOC
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implicit none
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include 'utils/constants.include.F'
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@ -746,7 +746,7 @@ end
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recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt)
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implicit none
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BEGIN_DOC
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! recursive function involved in the bielectronic integral
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! recursive function involved in the two-electron integral
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END_DOC
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include 'utils/constants.include.F'
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integer, intent(in) :: c, n_pt
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@ -851,7 +851,7 @@ end
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subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
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implicit none
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BEGIN_DOC
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! recursive function involved in the bielectronic integral
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! recursive function involved in the two-electron integral
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END_DOC
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integer , intent(in) :: n_pt_in
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include 'utils/constants.include.F'
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@ -885,7 +885,7 @@ end
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recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
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implicit none
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BEGIN_DOC
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! recursive function involved in the bielectronic integral
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! recursive function involved in the two-electron integral
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END_DOC
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integer , intent(in) :: n_pt_in
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include 'utils/constants.include.F'
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@ -966,7 +966,7 @@ end
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recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
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implicit none
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BEGIN_DOC
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! recursive function involved in the bielectronic integral
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! recursive function involved in the two-electron integral
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END_DOC
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integer , intent(in) :: n_pt_in
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include 'utils/constants.include.F'
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@ -1017,7 +1017,7 @@ end
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recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
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implicit none
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BEGIN_DOC
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! recursive function involved in the bielectronic integral
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! recursive function involved in the two-electron integral
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END_DOC
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integer , intent(in) :: n_pt_in
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include 'utils/constants.include.F'
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@ -1075,7 +1075,7 @@ end
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recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
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implicit none
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BEGIN_DOC
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! recursive function involved in the bielectronic integral
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! recursive function involved in the two-electron integral
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END_DOC
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integer , intent(in) :: dim
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include 'utils/constants.include.F'
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@ -4,7 +4,7 @@ subroutine save_erf_bi_elec_integrals_mo
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PROVIDE mo_bielec_integrals_erf_in_map
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call ezfio_set_work_empty(.False.)
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call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
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call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")
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call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals('Read')
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end
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subroutine save_erf_bielec_ints_mo_into_ints_mo
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@ -13,6 +13,6 @@ subroutine save_erf_bielec_ints_mo_into_ints_mo
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PROVIDE mo_bielec_integrals_erf_in_map
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call ezfio_set_work_empty(.False.)
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call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_erf_map)
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call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")
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call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals('Read')
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end
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@ -7,7 +7,7 @@ program save_natorb
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touch read_wf
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call save_natural_mos
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call save_ref_determinant
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call ezfio_set_integrals_bielec_disk_access_mo_integrals('None')
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call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals('None')
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call ezfio_set_mo_one_e_integrals_disk_access_mo_one_integrals('None')
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end
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