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mirror of https://github.com/LCPQ/quantum_package synced 2024-10-19 22:41:48 +02:00

Fixed compilation

This commit is contained in:
Anthony Scemama 2018-12-21 01:51:39 +01:00
parent d34184d70c
commit 4abb7c9444
4 changed files with 14 additions and 14 deletions

View File

@ -4,7 +4,7 @@ subroutine save_erf_bi_elec_integrals_ao
PROVIDE ao_bielec_integrals_erf_in_map
call ezfio_set_work_empty(.False.)
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read")
call ezfio_set_ao_two_e_integrals_disk_access_ao_integrals('Read')
end
subroutine save_erf_bielec_ints_ao_into_ints_ao
@ -13,6 +13,6 @@ subroutine save_erf_bielec_ints_ao_into_ints_ao
PROVIDE ao_bielec_integrals_erf_in_map
call ezfio_set_work_empty(.False.)
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_erf_map)
call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read")
call ezfio_set_ao_two_e_integrals_disk_access_ao_integrals('Read')
end

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@ -416,7 +416,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
if (write_ao_integrals.and.mpi_master) then
call ezfio_set_work_empty(.False.)
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read")
call ezfio_set_ao_two_e_integrals_disk_access_ao_integrals('Read')
endif
END_PROVIDER
@ -585,7 +585,7 @@ end
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)
implicit none
BEGIN_DOC
! ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
! ATOMIC PRIMTIVE two-electron integral between the 4 primitives ::
! primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
! primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
! primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
@ -712,7 +712,7 @@ end
recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt)
BEGIN_DOC
! recursive function involved in the bielectronic integral
! recursive function involved in the two-electron integral
END_DOC
implicit none
include 'utils/constants.include.F'
@ -746,7 +746,7 @@ end
recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt)
implicit none
BEGIN_DOC
! recursive function involved in the bielectronic integral
! recursive function involved in the two-electron integral
END_DOC
include 'utils/constants.include.F'
integer, intent(in) :: c, n_pt
@ -851,7 +851,7 @@ end
subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
implicit none
BEGIN_DOC
! recursive function involved in the bielectronic integral
! recursive function involved in the two-electron integral
END_DOC
integer , intent(in) :: n_pt_in
include 'utils/constants.include.F'
@ -885,7 +885,7 @@ end
recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
implicit none
BEGIN_DOC
! recursive function involved in the bielectronic integral
! recursive function involved in the two-electron integral
END_DOC
integer , intent(in) :: n_pt_in
include 'utils/constants.include.F'
@ -966,7 +966,7 @@ end
recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
implicit none
BEGIN_DOC
! recursive function involved in the bielectronic integral
! recursive function involved in the two-electron integral
END_DOC
integer , intent(in) :: n_pt_in
include 'utils/constants.include.F'
@ -1017,7 +1017,7 @@ end
recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
implicit none
BEGIN_DOC
! recursive function involved in the bielectronic integral
! recursive function involved in the two-electron integral
END_DOC
integer , intent(in) :: n_pt_in
include 'utils/constants.include.F'
@ -1075,7 +1075,7 @@ end
recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
implicit none
BEGIN_DOC
! recursive function involved in the bielectronic integral
! recursive function involved in the two-electron integral
END_DOC
integer , intent(in) :: dim
include 'utils/constants.include.F'

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@ -4,7 +4,7 @@ subroutine save_erf_bi_elec_integrals_mo
PROVIDE mo_bielec_integrals_erf_in_map
call ezfio_set_work_empty(.False.)
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")
call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals('Read')
end
subroutine save_erf_bielec_ints_mo_into_ints_mo
@ -13,6 +13,6 @@ subroutine save_erf_bielec_ints_mo_into_ints_mo
PROVIDE mo_bielec_integrals_erf_in_map
call ezfio_set_work_empty(.False.)
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_erf_map)
call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")
call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals('Read')
end

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@ -7,7 +7,7 @@ program save_natorb
touch read_wf
call save_natural_mos
call save_ref_determinant
call ezfio_set_integrals_bielec_disk_access_mo_integrals('None')
call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals('None')
call ezfio_set_mo_one_e_integrals_disk_access_mo_one_integrals('None')
end