| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | hfx_derivatives.F | 591 nsgf_max = 0
600 nsgf_max = MAX(nsgf_max, nsgfa(iset))
622 ALLOCATE (pbd_buf(nsgf_max**2))
623 ALLOCATE (pbc_buf(nsgf_max**2))
624 ALLOCATE (pad_buf(nsgf_max**2))
625 ALLOCATE (pac_buf(nsgf_max**2))
627 ALLOCATE (pbd_buf_mp2(nsgf_max**2))
628 ALLOCATE (pbc_buf_mp2(nsgf_max**2))
629 ALLOCATE (pad_buf_mp2(nsgf_max**2))
630 ALLOCATE (pac_buf_mp2(nsgf_max**2))
[all …]
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| H A D | mp2_ri_libint.F | 440 nsetd, nsgf_max, nspins, orb_k_end, orb_k_start, orb_l_end, orb_l_start, & local
503 … nsgf_max, primitive_integrals, ee_work, ee_work2, ee_buffer1, ee_buffer2, &
1018 INTEGER, INTENT(OUT) :: nsgf_max local
1119 nsgf_max = 0
1120 CALL get_ncos_and_ncsgf(natom, kind_of, basis_parameter, ncos_max, nsgf_max)
1122 CALL get_ncos_and_ncsgf(natom, kind_of, RI_basis_parameter, ncos_max, nsgf_max)
1126 ALLOCATE (primitive_integrals(nsgf_max**4))
1133 ALLOCATE (ee_primitives_tmp(nsgf_max**4))
1239 SUBROUTINE get_ncos_and_ncsgf(natom, kind_of, basis_parameter, ncos_max, nsgf_max) argument
1244 INTEGER, INTENT(INOUT) :: ncos_max, nsgf_max local
[all …]
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| H A D | hfx_energy_potential.F | 494 nsgf_max = 0
503 nsgf_max = MAX(nsgf_max, nsgfa(iset))
510 ALLOCATE (pbd_buf(nsgf_max**2))
511 ALLOCATE (pbc_buf(nsgf_max**2))
512 ALLOCATE (pad_buf(nsgf_max**2))
513 ALLOCATE (pac_buf(nsgf_max**2))
514 ALLOCATE (kbd_buf(nsgf_max**2))
515 ALLOCATE (kbc_buf(nsgf_max**2))
516 ALLOCATE (kad_buf(nsgf_max**2))
517 ALLOCATE (kac_buf(nsgf_max**2))
[all …]
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| H A D | mp2_direct_method.F | 123 INTEGER :: my_num_call_sec_transf, natom, ncob, nints, nseta, nsetb, nsgf_max, nspins, & local
197 … nsgf_max, primitive_integrals, ee_work, ee_work2, ee_buffer1, ee_buffer2, &
615 ALLOCATE (same_size_kl_elements_counter((nsgf_max**2 + 1)/step_size + 1))
621 DO iiB = nsgf_max**2 + 1, 0, -step_size
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | hfx_derivatives.F | 597 nsgf_max = 0
606 nsgf_max = MAX(nsgf_max, nsgfa(iset))
628 ALLOCATE (pbd_buf(nsgf_max**2))
629 ALLOCATE (pbc_buf(nsgf_max**2))
630 ALLOCATE (pad_buf(nsgf_max**2))
631 ALLOCATE (pac_buf(nsgf_max**2))
633 ALLOCATE (pbd_buf_resp(nsgf_max**2))
634 ALLOCATE (pbc_buf_resp(nsgf_max**2))
635 ALLOCATE (pad_buf_resp(nsgf_max**2))
636 ALLOCATE (pac_buf_resp(nsgf_max**2))
[all …]
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| H A D | mp2_ri_libint.F | 440 nsetd, nsgf_max, nspins, orb_k_end, orb_k_start, orb_l_end, orb_l_start, & local
503 … nsgf_max, primitive_integrals, ee_work, ee_work2, ee_buffer1, ee_buffer2, &
1018 INTEGER, INTENT(OUT) :: nsgf_max local
1119 nsgf_max = 0
1120 CALL get_ncos_and_ncsgf(natom, kind_of, basis_parameter, ncos_max, nsgf_max)
1122 CALL get_ncos_and_ncsgf(natom, kind_of, RI_basis_parameter, ncos_max, nsgf_max)
1126 ALLOCATE (primitive_integrals(nsgf_max**4))
1133 ALLOCATE (ee_primitives_tmp(nsgf_max**4))
1239 SUBROUTINE get_ncos_and_ncsgf(natom, kind_of, basis_parameter, ncos_max, nsgf_max) argument
1244 INTEGER, INTENT(INOUT) :: ncos_max, nsgf_max local
[all …]
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| H A D | hfx_energy_potential.F | 494 nsgf_max = 0
503 nsgf_max = MAX(nsgf_max, nsgfa(iset))
510 ALLOCATE (pbd_buf(nsgf_max**2))
511 ALLOCATE (pbc_buf(nsgf_max**2))
512 ALLOCATE (pad_buf(nsgf_max**2))
513 ALLOCATE (pac_buf(nsgf_max**2))
514 ALLOCATE (kbd_buf(nsgf_max**2))
515 ALLOCATE (kbc_buf(nsgf_max**2))
516 ALLOCATE (kad_buf(nsgf_max**2))
517 ALLOCATE (kac_buf(nsgf_max**2))
[all …]
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| H A D | mp2_direct_method.F | 123 INTEGER :: my_num_call_sec_transf, natom, ncob, nints, nseta, nsetb, nsgf_max, nspins, & local
197 … nsgf_max, primitive_integrals, ee_work, ee_work2, ee_buffer1, ee_buffer2, &
615 ALLOCATE (same_size_kl_elements_counter((nsgf_max**2 + 1)/step_size + 1))
621 DO iiB = nsgf_max**2 + 1, 0, -step_size
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